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 2qow_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.608 176.600 0.013 0.000 1.382 9 E CA 0.000 56.407 56.400 0.011 0.000 0.976 9 E CB 0.000 29.705 29.700 0.009 0.000 0.812 10 L N 2.911 124.140 121.223 0.010 0.000 2.255 10 L HA 0.380 4.720 4.340 0.000 0.000 0.289 10 L C -0.119 176.759 176.870 0.013 0.000 1.046 10 L CA -0.355 54.492 54.840 0.010 0.000 0.816 10 L CB 1.269 43.331 42.059 0.006 0.000 1.197 10 L HN 0.177 nan 8.230 nan 0.000 0.427 11 Q N 3.610 123.420 119.800 0.017 0.000 2.963 11 Q HA 0.134 4.474 4.340 0.000 0.000 0.262 11 Q C -0.597 175.414 176.000 0.020 0.000 1.318 11 Q CA -0.216 55.599 55.803 0.020 0.000 1.089 11 Q CB 0.316 29.070 28.738 0.027 0.000 1.424 11 Q HN 0.566 nan 8.270 nan 0.000 0.560 12 E N 2.110 122.318 120.200 0.014 0.000 2.161 12 E HA 0.039 4.389 4.350 0.000 0.000 0.263 12 E C -0.415 176.193 176.600 0.014 0.000 1.185 12 E CA 0.407 56.814 56.400 0.012 0.000 0.938 12 E CB 0.375 30.077 29.700 0.004 0.000 1.023 12 E HN 0.098 nan 8.360 nan 0.000 0.433 13 K N 3.436 123.849 120.400 0.022 0.000 2.324 13 K HA 0.323 4.643 4.320 0.000 0.000 0.253 13 K C -1.220 175.398 176.600 0.029 0.000 0.932 13 K CA -0.841 55.459 56.287 0.023 0.000 0.799 13 K CB 1.115 33.631 32.500 0.027 0.000 1.154 13 K HN 0.311 nan 8.250 nan 0.000 0.425 14 L N 7.135 128.372 121.223 0.023 0.000 2.275 14 L HA 0.296 4.636 4.340 0.000 0.000 0.288 14 L C 0.349 177.241 176.870 0.037 0.000 1.046 14 L CA -0.066 54.790 54.840 0.028 0.000 0.805 14 L CB 0.980 43.046 42.059 0.012 0.000 1.193 14 L HN 0.915 nan 8.230 nan 0.000 0.426 15 I N 4.148 124.751 120.570 0.055 0.000 2.201 15 I HA 0.112 4.282 4.170 0.000 0.000 0.233 15 I C 0.845 176.994 176.117 0.053 0.000 1.067 15 I CA 0.971 62.305 61.300 0.057 0.000 1.354 15 I CB 0.102 38.148 38.000 0.077 0.000 1.108 15 I HN 0.784 nan 8.210 nan 0.000 0.411 16 A N -0.453 122.408 122.820 0.069 0.000 2.601 16 A HA 0.616 4.936 4.320 0.000 0.000 0.291 16 A C -1.623 176.009 177.584 0.080 0.000 1.075 16 A CA -0.347 51.729 52.037 0.065 0.000 0.671 16 A CB 1.697 20.738 19.000 0.068 0.000 1.277 16 A HN -0.037 nan 8.150 nan 0.000 0.417 17 V N 1.175 121.130 119.914 0.069 0.000 2.588 17 V HA 0.616 4.736 4.120 0.000 0.000 0.304 17 V C -0.805 175.357 176.094 0.115 0.000 1.042 17 V CA -0.602 61.746 62.300 0.080 0.000 0.877 17 V CB 1.561 33.401 31.823 0.028 0.000 0.996 17 V HN 0.962 nan 8.190 nan 0.000 0.425 18 N N 4.894 123.686 118.700 0.152 0.000 2.384 18 N HA 0.518 5.258 4.740 0.000 0.000 0.301 18 N C 0.554 176.191 175.510 0.211 0.000 1.133 18 N CA -0.860 52.286 53.050 0.159 0.000 0.853 18 N CB 2.146 40.721 38.487 0.146 0.000 1.241 18 N HN 0.675 nan 8.380 nan 0.000 0.502 19 R N 0.942 121.552 120.500 0.182 0.000 2.065 19 R HA 0.121 4.461 4.340 0.000 0.000 0.224 19 R C -0.246 176.037 176.300 -0.028 0.000 1.161 19 R CA 0.662 56.841 56.100 0.131 0.000 0.923 19 R CB -0.108 30.243 30.300 0.084 0.000 0.822 19 R HN 0.425 nan 8.270 nan 0.000 0.437 20 V N -0.147 119.755 119.914 -0.020 0.000 3.598 20 V HA -0.243 3.877 4.120 0.000 0.000 0.514 20 V C -0.997 175.033 176.094 -0.107 0.000 0.682 20 V CA 1.011 63.290 62.300 -0.035 0.000 2.068 20 V CB -0.307 31.523 31.823 0.011 0.000 2.488 20 V HN 0.851 nan 8.190 nan 0.000 0.512 21 S N 3.661 119.309 115.700 -0.088 0.000 2.552 21 S HA 0.762 5.232 4.470 0.000 0.000 0.272 21 S C -1.178 173.365 174.600 -0.095 0.000 1.150 21 S CA -0.435 57.691 58.200 -0.123 0.000 0.849 21 S CB 2.358 65.469 63.200 -0.149 0.000 1.113 21 S HN 1.156 nan 8.310 nan 0.000 0.458 22 K N 0.439 120.771 120.400 -0.112 0.000 2.208 22 K HA 0.628 4.948 4.320 0.000 0.000 0.247 22 K C -0.957 175.580 176.600 -0.105 0.000 0.953 22 K CA -0.327 55.908 56.287 -0.088 0.000 0.837 22 K CB 1.937 34.392 32.500 -0.074 0.000 1.131 22 K HN 0.813 nan 8.250 nan 0.000 0.431 23 T N 2.116 116.623 114.554 -0.078 0.000 2.779 23 T HA 0.497 4.847 4.350 0.000 0.000 0.280 23 T C -0.545 174.117 174.700 -0.063 0.000 0.987 23 T CA -0.586 61.467 62.100 -0.077 0.000 0.966 23 T CB 0.633 69.466 68.868 -0.060 0.000 0.933 23 T HN 0.431 nan 8.240 nan 0.000 0.442 24 V N 3.175 123.048 119.914 -0.069 0.000 3.181 24 V HA 0.606 4.726 4.120 0.000 0.000 0.314 24 V C 1.596 177.663 176.094 -0.045 0.000 1.173 24 V CA -0.876 61.393 62.300 -0.053 0.000 1.052 24 V CB 1.486 33.276 31.823 -0.055 0.000 1.123 24 V HN 0.925 nan 8.190 nan 0.000 0.454 25 K N 0.272 120.652 120.400 -0.034 0.000 2.228 25 K HA -0.112 4.208 4.320 0.000 0.000 0.205 25 K C 1.610 178.192 176.600 -0.030 0.000 1.045 25 K CA 2.072 58.343 56.287 -0.027 0.000 0.931 25 K CB -0.852 31.636 32.500 -0.020 0.000 0.727 25 K HN 0.917 nan 8.250 nan 0.000 0.458 26 G N 0.718 109.495 108.800 -0.038 0.000 2.439 26 G HA2 0.300 4.260 3.960 0.000 0.000 0.212 26 G HA3 0.300 4.260 3.960 0.000 0.000 0.212 26 G C 0.652 175.522 174.900 -0.050 0.000 1.199 26 G CA 0.587 45.663 45.100 -0.039 0.000 0.807 26 G HN 0.650 nan 8.290 nan 0.000 0.537 27 G N -0.781 107.974 108.800 -0.075 0.000 2.441 27 G HA2 0.405 4.365 3.960 0.000 0.000 0.225 27 G HA3 0.405 4.365 3.960 0.000 0.000 0.225 27 G C -0.341 174.483 174.900 -0.127 0.000 1.200 27 G CA -0.103 44.945 45.100 -0.086 0.000 0.947 27 G HN 0.660 nan 8.290 nan 0.000 0.484 28 R N -0.774 119.633 120.500 -0.155 0.000 2.828 28 R HA 0.765 5.105 4.340 0.000 0.000 0.270 28 R C -0.361 175.732 176.300 -0.344 0.000 1.244 28 R CA -0.238 55.741 56.100 -0.201 0.000 1.143 28 R CB 0.359 30.552 30.300 -0.179 0.000 1.128 28 R HN 0.436 nan 8.270 nan 0.000 0.587 29 I N 0.951 121.275 120.570 -0.411 0.000 2.627 29 I HA 0.181 4.351 4.170 0.000 0.000 0.288 29 I C -1.031 174.764 176.117 -0.538 0.000 1.202 29 I CA -1.005 59.925 61.300 -0.617 0.000 1.050 29 I CB 1.861 39.657 38.000 -0.340 0.000 1.264 29 I HN 0.539 nan 8.210 nan 0.000 0.429 30 F N 4.291 124.158 119.950 -0.139 0.000 2.519 30 F HA 0.305 4.832 4.527 0.000 0.000 0.381 30 F C 0.622 176.214 175.800 -0.346 0.000 1.076 30 F CA 0.003 57.850 58.000 -0.256 0.000 1.095 30 F CB -0.495 38.413 39.000 -0.155 0.000 1.046 30 F HN 0.192 nan 8.300 nan 0.000 0.559 31 S N 2.783 118.240 115.700 -0.406 0.000 2.634 31 S HA 0.845 5.315 4.470 0.000 0.000 0.296 31 S C -1.264 172.919 174.600 -0.695 0.000 1.104 31 S CA -0.803 57.184 58.200 -0.355 0.000 0.920 31 S CB 1.837 64.931 63.200 -0.176 0.000 1.111 31 S HN 0.359 nan 8.310 nan 0.000 0.493 32 F N 0.809 120.771 119.950 0.021 0.000 2.604 32 F HA 0.439 4.966 4.527 0.000 0.000 0.316 32 F C 0.063 175.831 175.800 -0.054 0.000 1.136 32 F CA -0.663 57.336 58.000 -0.002 0.000 0.989 32 F CB 1.984 40.981 39.000 -0.005 0.000 1.258 32 F HN 0.565 nan 8.300 nan 0.000 0.451 33 T N 0.216 114.857 114.554 0.145 0.000 2.779 33 T HA 0.897 5.247 4.350 0.000 0.000 0.280 33 T C -0.610 174.045 174.700 -0.075 0.000 0.987 33 T CA -0.709 61.357 62.100 -0.057 0.000 0.966 33 T CB 1.607 70.528 68.868 0.088 0.000 0.933 33 T HN 0.860 nan 8.240 nan 0.000 0.442 34 A N 3.533 126.190 122.820 -0.272 0.000 2.331 34 A HA 0.745 5.065 4.320 0.000 0.000 0.320 34 A C -0.854 176.671 177.584 -0.099 0.000 1.138 34 A CA -0.895 51.063 52.037 -0.131 0.000 0.790 34 A CB 1.167 20.100 19.000 -0.111 0.000 1.206 34 A HN 0.871 nan 8.150 nan 0.000 0.470 35 L N 3.484 124.775 121.223 0.113 0.000 2.324 35 L HA 0.639 4.979 4.340 0.000 0.000 0.274 35 L C 0.123 177.079 176.870 0.143 0.000 1.012 35 L CA 0.220 55.212 54.840 0.254 0.000 0.859 35 L CB 1.157 43.415 42.059 0.332 0.000 1.224 35 L HN 0.762 nan 8.230 nan 0.000 0.429 36 T N 2.580 117.198 114.554 0.107 0.000 2.824 36 T HA 0.739 5.089 4.350 0.000 0.000 0.282 36 T C -0.387 174.371 174.700 0.097 0.000 0.993 36 T CA -0.527 61.617 62.100 0.073 0.000 0.967 36 T CB 1.493 70.374 68.868 0.022 0.000 0.960 36 T HN 0.611 nan 8.240 nan 0.000 0.441 37 V N 1.468 121.443 119.914 0.102 0.000 2.459 37 V HA 0.855 4.976 4.120 0.000 0.000 0.295 37 V C -0.347 175.793 176.094 0.076 0.000 1.029 37 V CA -0.861 61.515 62.300 0.127 0.000 0.874 37 V CB 1.198 33.097 31.823 0.127 0.000 0.985 37 V HN 0.815 nan 8.190 nan 0.000 0.438 38 V N 4.415 124.373 119.914 0.072 0.000 2.483 38 V HA 0.945 5.065 4.120 0.000 0.000 0.295 38 V C 0.833 176.955 176.094 0.045 0.000 1.035 38 V CA 0.594 62.920 62.300 0.044 0.000 0.896 38 V CB 1.461 33.300 31.823 0.026 0.000 0.986 38 V HN 1.316 nan 8.190 nan 0.000 0.447 39 G N 1.956 110.776 108.800 0.033 0.000 2.798 39 G HA2 0.604 4.564 3.960 0.000 0.000 0.286 39 G HA3 0.604 4.564 3.960 0.000 0.000 0.286 39 G C -0.458 174.456 174.900 0.023 0.000 1.389 39 G CA 0.042 45.159 45.100 0.028 0.000 0.894 39 G HN 0.634 nan 8.290 nan 0.000 0.488 40 D N -2.360 118.052 120.400 0.019 0.000 2.520 40 D HA 0.184 4.824 4.640 0.000 0.000 0.223 40 D C 1.404 177.718 176.300 0.024 0.000 1.186 40 D CA 0.807 54.819 54.000 0.019 0.000 0.821 40 D CB 0.081 40.889 40.800 0.014 0.000 1.072 40 D HN 1.549 nan 8.370 nan 0.000 0.518 41 G N 1.409 110.225 108.800 0.027 0.000 2.203 41 G HA2 -0.392 3.568 3.960 0.000 0.000 0.263 41 G HA3 -0.392 3.568 3.960 0.000 0.000 0.263 41 G C 0.498 175.414 174.900 0.027 0.000 1.012 41 G CA 1.029 46.154 45.100 0.043 0.000 0.749 41 G HN 0.576 nan 8.290 nan 0.000 0.512 42 N N -2.180 116.523 118.700 0.005 0.000 3.225 42 N HA 0.225 4.965 4.740 0.000 0.000 0.250 42 N C 1.818 177.317 175.510 -0.018 0.000 0.980 42 N CA 0.960 54.009 53.050 -0.003 0.000 1.117 42 N CB -0.111 38.381 38.487 0.008 0.000 1.488 42 N HN 0.391 nan 8.380 nan 0.000 0.833 43 G N 0.181 108.975 108.800 -0.011 0.000 2.316 43 G HA2 0.222 4.182 3.960 0.000 0.000 0.196 43 G HA3 0.222 4.182 3.960 0.000 0.000 0.196 43 G C -0.345 174.551 174.900 -0.007 0.000 1.478 43 G CA -0.241 44.851 45.100 -0.014 0.000 0.595 43 G HN 0.048 nan 8.290 nan 0.000 1.111 44 R N 0.977 121.478 120.500 0.001 0.000 2.267 44 R HA 0.538 4.878 4.340 0.000 0.000 0.319 44 R C -0.807 175.502 176.300 0.015 0.000 1.067 44 R CA -0.068 56.038 56.100 0.009 0.000 0.936 44 R CB 1.627 31.934 30.300 0.012 0.000 1.006 44 R HN 0.103 nan 8.270 nan 0.000 0.452 45 V N 0.733 120.661 119.914 0.022 0.000 2.501 45 V HA 0.628 4.748 4.120 0.000 0.000 0.277 45 V C 0.162 176.297 176.094 0.069 0.000 1.004 45 V CA -1.086 61.234 62.300 0.034 0.000 0.862 45 V CB 1.603 33.435 31.823 0.016 0.000 1.035 45 V HN 0.791 nan 8.190 nan 0.000 0.448 46 G N 3.513 112.366 108.800 0.089 0.000 2.415 46 G HA2 0.728 4.688 3.960 0.000 0.000 0.327 46 G HA3 0.728 4.688 3.960 0.000 0.000 0.327 46 G C -0.770 174.251 174.900 0.201 0.000 1.182 46 G CA -0.594 44.598 45.100 0.154 0.000 0.924 46 G HN 0.678 nan 8.290 nan 0.000 0.470 47 F N 1.230 121.180 119.950 0.000 0.000 2.321 47 F HA 0.916 5.443 4.527 0.000 0.000 0.318 47 F C 0.355 176.171 175.800 0.026 0.000 1.129 47 F CA -2.121 55.885 58.000 0.010 0.000 1.074 47 F CB 1.022 40.022 39.000 0.000 0.000 1.432 47 F HN 0.747 nan 8.300 nan 0.000 0.502 48 G N -0.596 107.975 108.800 -0.381 0.000 2.702 48 G HA2 0.470 4.430 3.960 0.000 0.000 0.296 48 G HA3 0.470 4.430 3.960 0.000 0.000 0.296 48 G C -2.859 171.965 174.900 -0.127 0.000 1.463 48 G CA -0.723 44.114 45.100 -0.440 0.000 0.890 48 G HN 0.956 nan 8.290 nan 0.000 0.534 49 Y N 0.751 120.896 120.300 -0.258 0.000 2.361 49 Y HA 0.679 5.229 4.550 0.000 0.000 0.328 49 Y C 0.091 175.952 175.900 -0.065 0.000 1.044 49 Y CA -0.176 57.871 58.100 -0.089 0.000 1.085 49 Y CB 1.977 40.425 38.460 -0.020 0.000 1.194 49 Y HN 0.960 nan 8.280 nan 0.000 0.438 50 G N 4.749 113.253 108.800 -0.494 0.000 2.694 50 G HA2 0.686 4.646 3.960 0.000 0.000 0.290 50 G HA3 0.686 4.646 3.960 0.000 0.000 0.290 50 G C -2.017 172.638 174.900 -0.409 0.000 1.386 50 G CA -1.305 43.586 45.100 -0.348 0.000 0.872 50 G HN 0.591 nan 8.290 nan 0.000 0.475 51 K N -1.257 119.017 120.400 -0.209 0.000 2.512 51 K HA 0.891 5.211 4.320 0.000 0.000 0.263 51 K C -0.882 175.705 176.600 -0.020 0.000 0.966 51 K CA -0.965 55.254 56.287 -0.113 0.000 0.851 51 K CB 2.563 35.010 32.500 -0.088 0.000 1.395 51 K HN 1.228 nan 8.250 nan 0.000 0.440 52 A N 0.711 123.564 122.820 0.056 0.000 2.564 52 A HA 0.432 4.752 4.320 0.000 0.000 0.291 52 A C -0.408 177.281 177.584 0.176 0.000 1.102 52 A CA -0.872 51.217 52.037 0.088 0.000 0.660 52 A CB 1.577 20.617 19.000 0.067 0.000 1.283 52 A HN 0.847 nan 8.150 nan 0.000 0.430 53 R N -0.192 120.407 120.500 0.166 0.000 2.313 53 R HA 0.143 4.483 4.340 0.000 0.000 0.199 53 R C 0.017 176.529 176.300 0.354 0.000 0.958 53 R CA 0.947 57.175 56.100 0.214 0.000 1.047 53 R CB 0.147 30.547 30.300 0.167 0.000 0.955 53 R HN 0.698 nan 8.270 nan 0.000 0.481 54 E N -0.982 119.418 120.200 0.333 0.000 2.266 54 E HA 0.114 4.464 4.350 0.000 0.000 0.268 54 E C 0.944 177.521 176.600 -0.037 0.000 0.879 54 E CA -0.578 55.945 56.400 0.205 0.000 0.762 54 E CB 2.108 31.833 29.700 0.043 0.000 1.199 54 E HN -0.125 nan 8.360 nan 0.000 0.422 55 V N 4.255 123.802 119.914 -0.613 0.000 2.282 55 V HA -0.189 3.931 4.120 0.000 0.000 0.249 55 V C -1.027 174.857 176.094 -0.350 0.000 1.057 55 V CA 2.050 63.817 62.300 -0.888 0.000 1.032 55 V CB -1.547 29.797 31.823 -0.799 0.000 0.645 55 V HN 0.727 nan 8.190 nan 0.000 0.447 56 P HA -0.099 nan 4.420 nan 0.000 0.213 56 P C 1.818 179.069 177.300 -0.082 0.000 1.169 56 P CA 2.125 65.149 63.100 -0.126 0.000 0.885 56 P CB -0.161 31.479 31.700 -0.100 0.000 0.779 57 A N 1.231 124.018 122.820 -0.056 0.000 1.923 57 A HA -0.320 4.000 4.320 0.000 0.000 0.222 57 A C 2.576 180.141 177.584 -0.032 0.000 1.258 57 A CA 3.524 55.544 52.037 -0.029 0.000 0.670 57 A CB -1.826 17.174 19.000 -0.000 0.000 0.834 57 A HN 0.310 nan 8.150 nan 0.000 0.470 58 A N -0.173 122.631 122.820 -0.026 0.000 1.873 58 A HA -0.163 4.157 4.320 0.000 0.000 0.218 58 A C 2.142 179.681 177.584 -0.075 0.000 1.193 58 A CA 1.895 53.905 52.037 -0.045 0.000 0.629 58 A CB -0.883 18.105 19.000 -0.020 0.000 0.826 58 A HN 0.681 nan 8.150 nan 0.000 0.447 59 I N -1.107 119.418 120.570 -0.074 0.000 2.091 59 I HA -0.365 3.805 4.170 0.000 0.000 0.239 59 I C 2.785 178.867 176.117 -0.058 0.000 1.061 59 I CA 2.184 63.443 61.300 -0.068 0.000 1.317 59 I CB -0.842 37.119 38.000 -0.065 0.000 1.031 59 I HN 0.399 nan 8.210 nan 0.000 0.401 60 Q N 1.518 121.287 119.800 -0.052 0.000 2.077 60 Q HA -0.261 4.079 4.340 0.000 0.000 0.206 60 Q C 2.165 178.139 176.000 -0.043 0.000 0.989 60 Q CA 2.613 58.391 55.803 -0.042 0.000 0.853 60 Q CB -0.151 28.564 28.738 -0.038 0.000 0.907 60 Q HN 0.625 nan 8.270 nan 0.000 0.418 61 K N -1.200 119.172 120.400 -0.047 0.000 2.155 61 K HA 0.028 4.348 4.320 0.000 0.000 0.203 61 K C 1.907 178.470 176.600 -0.063 0.000 1.052 61 K CA 1.219 57.477 56.287 -0.047 0.000 0.948 61 K CB -0.248 32.227 32.500 -0.042 0.000 0.728 61 K HN 0.160 nan 8.250 nan 0.000 0.448 62 A N 1.614 124.387 122.820 -0.079 0.000 1.872 62 A HA -0.020 4.300 4.320 0.000 0.000 0.214 62 A C 2.301 179.836 177.584 -0.081 0.000 1.187 62 A CA 1.294 53.271 52.037 -0.100 0.000 0.614 62 A CB -0.471 18.451 19.000 -0.130 0.000 0.826 62 A HN 0.285 nan 8.150 nan 0.000 0.442 63 M N -0.498 119.065 119.600 -0.061 0.000 2.106 63 M HA -0.204 4.276 4.480 0.000 0.000 0.259 63 M C 2.107 178.378 176.300 -0.048 0.000 1.068 63 M CA 2.088 57.361 55.300 -0.046 0.000 1.100 63 M CB -0.905 31.676 32.600 -0.033 0.000 1.351 63 M HN 0.715 nan 8.290 nan 0.000 0.404 64 E N 0.140 120.312 120.200 -0.047 0.000 2.097 64 E HA -0.232 4.118 4.350 0.000 0.000 0.196 64 E C 1.763 178.331 176.600 -0.053 0.000 1.000 64 E CA 1.289 57.664 56.400 -0.042 0.000 0.804 64 E CB 0.170 29.848 29.700 -0.037 0.000 0.740 64 E HN 0.261 nan 8.360 nan 0.000 0.454 65 K N 0.129 120.486 120.400 -0.072 0.000 2.209 65 K HA -0.102 4.218 4.320 0.000 0.000 0.204 65 K C 1.951 178.476 176.600 -0.124 0.000 1.048 65 K CA 0.941 57.171 56.287 -0.095 0.000 0.940 65 K CB -0.339 32.091 32.500 -0.117 0.000 0.729 65 K HN 0.225 nan 8.250 nan 0.000 0.451 66 A N 1.889 124.641 122.820 -0.114 0.000 1.858 66 A HA -0.174 4.146 4.320 0.000 0.000 0.216 66 A C 2.227 179.780 177.584 -0.052 0.000 1.190 66 A CA 1.251 53.226 52.037 -0.104 0.000 0.617 66 A CB -0.428 18.538 19.000 -0.056 0.000 0.827 66 A HN 0.256 nan 8.150 nan 0.000 0.443 67 R N -0.099 120.380 120.500 -0.035 0.000 2.119 67 R HA -0.127 4.213 4.340 0.000 0.000 0.246 67 R C 0.281 176.571 176.300 -0.017 0.000 1.146 67 R CA 1.145 57.234 56.100 -0.017 0.000 0.962 67 R CB -0.443 29.848 30.300 -0.016 0.000 0.863 67 R HN 0.478 nan 8.270 nan 0.000 0.442 68 R N 1.657 122.139 120.500 -0.031 0.000 2.539 68 R HA 0.075 4.415 4.340 0.000 0.000 0.275 68 R C -0.027 176.258 176.300 -0.026 0.000 1.077 68 R CA -0.531 55.554 56.100 -0.025 0.000 1.097 68 R CB -0.298 29.983 30.300 -0.032 0.000 1.018 68 R HN 0.155 nan 8.270 nan 0.000 0.483 69 N N 0.477 119.176 118.700 -0.002 0.000 2.663 69 N HA -0.172 4.568 4.740 0.000 0.000 0.263 69 N C -0.650 174.894 175.510 0.055 0.000 1.109 69 N CA 0.600 53.664 53.050 0.023 0.000 0.701 69 N CB -0.319 38.176 38.487 0.013 0.000 0.879 69 N HN 0.658 nan 8.380 nan 0.000 0.550 70 M N 0.318 119.949 119.600 0.052 0.000 2.317 70 M HA 0.578 5.058 4.480 0.000 0.000 0.213 70 M C 0.974 177.316 176.300 0.069 0.000 0.765 70 M CA -0.326 55.017 55.300 0.070 0.000 1.874 70 M CB 0.219 32.845 32.600 0.043 0.000 1.113 70 M HN 0.378 nan 8.290 nan 0.000 0.906 71 I N -1.689 118.908 120.570 0.045 0.000 3.289 71 I HA 0.272 4.442 4.170 0.000 0.000 0.319 71 I C -1.892 174.234 176.117 0.014 0.000 1.340 71 I CA -0.441 60.876 61.300 0.029 0.000 0.903 71 I CB 2.597 40.611 38.000 0.023 0.000 1.291 71 I HN 0.752 nan 8.210 nan 0.000 0.496 72 N N 1.529 120.231 118.700 0.004 0.000 3.261 72 N HA 0.380 5.120 4.740 0.000 0.000 0.227 72 N C -2.142 173.362 175.510 -0.011 0.000 1.338 72 N CA -0.342 52.707 53.050 -0.002 0.000 0.833 72 N CB 1.455 39.943 38.487 0.002 0.000 1.606 72 N HN 0.204 nan 8.380 nan 0.000 0.649 73 V N 1.865 121.766 119.914 -0.021 0.000 2.417 73 V HA 0.632 4.752 4.120 0.000 0.000 0.291 73 V C 0.560 176.635 176.094 -0.031 0.000 1.024 73 V CA -0.840 61.442 62.300 -0.030 0.000 0.861 73 V CB 1.310 33.105 31.823 -0.047 0.000 0.985 73 V HN 0.705 nan 8.190 nan 0.000 0.436 74 A N 6.646 129.452 122.820 -0.023 0.000 2.522 74 A HA 0.562 4.882 4.320 0.000 0.000 0.256 74 A C -0.250 177.316 177.584 -0.030 0.000 1.086 74 A CA 0.138 52.164 52.037 -0.019 0.000 0.763 74 A CB -0.312 18.684 19.000 -0.006 0.000 1.024 74 A HN 0.821 nan 8.150 nan 0.000 0.502 75 L N 3.056 124.257 121.223 -0.036 0.000 2.316 75 L HA 0.286 4.626 4.340 0.000 0.000 0.280 75 L C 0.215 177.065 176.870 -0.034 0.000 1.006 75 L CA -0.950 53.861 54.840 -0.049 0.000 0.836 75 L CB 1.205 43.219 42.059 -0.075 0.000 1.221 75 L HN 0.775 nan 8.230 nan 0.000 0.418 76 N N 3.973 122.660 118.700 -0.022 0.000 2.417 76 N HA -0.041 4.699 4.740 0.000 0.000 0.272 76 N C 0.639 176.142 175.510 -0.012 0.000 1.304 76 N CA 1.073 54.118 53.050 -0.008 0.000 0.906 76 N CB 0.114 38.603 38.487 0.005 0.000 1.135 76 N HN 0.847 nan 8.380 nan 0.000 0.483 77 N N 2.032 120.729 118.700 -0.006 0.000 3.267 77 N HA -0.297 4.443 4.740 0.000 0.000 0.194 77 N C 0.398 175.903 175.510 -0.009 0.000 0.368 77 N CA 1.951 55.002 53.050 0.002 0.000 2.017 77 N CB -1.479 37.015 38.487 0.011 0.000 1.401 77 N HN 0.630 nan 8.380 nan 0.000 0.383 78 G N -0.221 108.569 108.800 -0.018 0.000 4.213 78 G HA2 0.367 4.327 3.960 0.000 0.000 0.274 78 G HA3 0.367 4.327 3.960 0.000 0.000 0.274 78 G C -0.231 174.600 174.900 -0.115 0.000 1.033 78 G CA 0.918 45.975 45.100 -0.072 0.000 0.822 78 G HN 0.613 nan 8.290 nan 0.000 0.432 79 T N -0.129 114.384 114.554 -0.069 0.000 2.604 79 T HA 0.653 5.003 4.350 0.000 0.000 0.267 79 T C -0.758 173.899 174.700 -0.071 0.000 0.923 79 T CA -0.550 61.511 62.100 -0.065 0.000 1.077 79 T CB 0.661 69.512 68.868 -0.028 0.000 1.392 79 T HN -0.004 nan 8.240 nan 0.000 0.531 80 L N 2.275 123.455 121.223 -0.072 0.000 2.350 80 L HA 0.434 4.774 4.340 0.000 0.000 0.275 80 L C 1.559 178.391 176.870 -0.063 0.000 1.099 80 L CA -0.554 54.226 54.840 -0.099 0.000 0.808 80 L CB 0.793 42.765 42.059 -0.145 0.000 1.149 80 L HN 0.716 nan 8.230 nan 0.000 0.442 81 Q N 1.254 121.021 119.800 -0.056 0.000 2.135 81 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 81 Q C -0.078 176.007 176.000 0.142 0.000 0.981 81 Q CA 1.579 57.417 55.803 0.058 0.000 0.856 81 Q CB 0.160 28.985 28.738 0.144 0.000 0.902 81 Q HN 0.703 nan 8.270 nan 0.000 0.425 82 H N -4.613 114.426 119.070 -0.051 0.000 2.987 82 H HA 0.314 4.870 4.556 0.000 0.000 0.316 82 H C -3.066 172.206 175.328 -0.094 0.000 1.380 82 H CA -2.171 53.844 56.048 -0.056 0.000 1.160 82 H CB 0.421 30.155 29.762 -0.045 0.000 1.865 82 H HN -0.201 nan 8.280 nan 0.000 0.521 83 P HA 0.152 nan 4.420 nan 0.000 0.271 83 P C 0.111 177.223 177.300 -0.313 0.000 1.216 83 P CA 0.016 62.961 63.100 -0.258 0.000 0.771 83 P CB 1.557 33.137 31.700 -0.200 0.000 0.864 84 V N 0.208 119.861 119.914 -0.435 0.000 3.164 84 V HA 0.697 4.817 4.120 0.000 0.000 0.313 84 V C -0.537 175.322 176.094 -0.392 0.000 1.188 84 V CA -1.162 60.940 62.300 -0.331 0.000 1.058 84 V CB 2.132 33.785 31.823 -0.284 0.000 1.110 84 V HN 0.445 nan 8.190 nan 0.000 0.453 85 K N 0.577 120.850 120.400 -0.212 0.000 2.675 85 K HA 0.609 4.929 4.320 0.000 0.000 0.224 85 K C -0.143 176.405 176.600 -0.087 0.000 1.003 85 K CA -0.066 56.140 56.287 -0.136 0.000 1.034 85 K CB 0.848 33.343 32.500 -0.008 0.000 1.218 85 K HN 1.294 nan 8.250 nan 0.000 0.507 86 G N 1.584 110.322 108.800 -0.104 0.000 2.415 86 G HA2 0.506 4.466 3.960 0.000 0.000 0.269 86 G HA3 0.506 4.466 3.960 0.000 0.000 0.269 86 G C -1.210 173.651 174.900 -0.064 0.000 1.209 86 G CA -0.424 44.628 45.100 -0.079 0.000 0.835 86 G HN 0.377 nan 8.290 nan 0.000 0.534 87 V N 2.492 122.384 119.914 -0.037 0.000 2.969 87 V HA 0.701 4.821 4.120 0.000 0.000 0.304 87 V C -1.776 174.332 176.094 0.023 0.000 1.192 87 V CA -0.882 61.404 62.300 -0.023 0.000 0.962 87 V CB 2.214 34.017 31.823 -0.034 0.000 1.045 87 V HN 1.032 nan 8.190 nan 0.000 0.428 88 H N 3.793 122.819 119.070 -0.073 0.000 3.026 88 H HA 0.477 5.033 4.556 0.000 0.000 0.352 88 H C 0.257 175.551 175.328 -0.056 0.000 1.090 88 H CA 0.845 56.852 56.048 -0.068 0.000 1.268 88 H CB 2.366 32.073 29.762 -0.092 0.000 1.816 88 H HN 1.046 nan 8.280 nan 0.000 0.518 89 T N 2.907 117.375 114.554 -0.143 0.000 13.957 89 T HA -0.274 4.076 4.350 0.000 0.000 0.419 89 T C 1.160 175.855 174.700 -0.009 0.000 1.441 89 T CA 1.924 64.011 62.100 -0.023 0.000 2.339 89 T CB -1.480 67.465 68.868 0.129 0.000 2.770 89 T HN 0.811 nan 8.240 nan 0.000 0.371 90 G N 0.813 109.626 108.800 0.020 0.000 3.575 90 G HA2 0.460 4.420 3.960 0.000 0.000 0.273 90 G HA3 0.460 4.420 3.960 0.000 0.000 0.273 90 G C -0.040 174.868 174.900 0.013 0.000 1.053 90 G CA 0.880 45.987 45.100 0.012 0.000 0.803 90 G HN 0.766 nan 8.290 nan 0.000 0.528 91 S N 0.957 116.665 115.700 0.013 0.000 2.422 91 S HA 0.580 5.050 4.470 0.000 0.000 0.308 91 S C -0.203 174.370 174.600 -0.044 0.000 1.097 91 S CA -0.803 57.391 58.200 -0.011 0.000 1.099 91 S CB 0.547 63.741 63.200 -0.010 0.000 0.976 91 S HN 0.217 nan 8.310 nan 0.000 0.471 92 R N 3.309 123.752 120.500 -0.095 0.000 2.393 92 R HA 0.632 4.972 4.340 0.000 0.000 0.310 92 R C -0.758 175.343 176.300 -0.331 0.000 0.968 92 R CA -0.560 55.430 56.100 -0.184 0.000 0.867 92 R CB 1.058 31.247 30.300 -0.185 0.000 1.124 92 R HN 0.437 nan 8.270 nan 0.000 0.450 93 V N 2.071 121.835 119.914 -0.249 0.000 3.074 93 V HA 0.580 4.700 4.120 0.000 0.000 0.314 93 V C -1.020 175.019 176.094 -0.091 0.000 1.117 93 V CA -0.969 61.205 62.300 -0.211 0.000 1.014 93 V CB 2.420 34.169 31.823 -0.123 0.000 1.057 93 V HN 0.679 nan 8.190 nan 0.000 0.438 94 F N 2.615 122.451 119.950 -0.190 0.000 3.051 94 F HA 0.708 5.235 4.527 0.000 0.000 0.363 94 F C -0.706 175.064 175.800 -0.050 0.000 1.257 94 F CA -0.491 57.455 58.000 -0.091 0.000 1.126 94 F CB 1.546 40.532 39.000 -0.024 0.000 1.476 94 F HN 0.461 nan 8.300 nan 0.000 0.576 95 M N 4.784 124.167 119.600 -0.362 0.000 2.233 95 M HA 0.435 4.915 4.480 0.000 0.000 0.355 95 M C -0.908 175.172 176.300 -0.367 0.000 1.191 95 M CA 0.262 55.409 55.300 -0.255 0.000 1.101 95 M CB 1.373 33.839 32.600 -0.223 0.000 1.592 95 M HN 0.641 nan 8.290 nan 0.000 0.461 96 Q N 5.611 125.331 119.800 -0.134 0.000 2.263 96 Q HA 0.463 4.803 4.340 0.000 0.000 0.262 96 Q C -2.669 173.320 176.000 -0.018 0.000 0.984 96 Q CA -1.894 53.867 55.803 -0.071 0.000 0.813 96 Q CB 2.330 31.140 28.738 0.120 0.000 1.299 96 Q HN 0.329 nan 8.270 nan 0.000 0.428 97 P HA 0.103 nan 4.420 nan 0.000 0.271 97 P C -1.080 176.230 177.300 0.016 0.000 1.220 97 P CA 0.268 63.359 63.100 -0.015 0.000 0.768 97 P CB 1.263 32.950 31.700 -0.022 0.000 0.848 98 A N 3.304 126.135 122.820 0.019 0.000 2.326 98 A HA 0.562 4.882 4.320 0.000 0.000 0.303 98 A C 0.462 178.063 177.584 0.027 0.000 1.164 98 A CA -0.539 51.516 52.037 0.030 0.000 0.929 98 A CB 0.357 19.377 19.000 0.034 0.000 1.363 98 A HN 0.526 nan 8.150 nan 0.000 0.498 99 S N -0.829 114.889 115.700 0.029 0.000 2.614 99 S HA 0.194 4.664 4.470 0.000 0.000 0.265 99 S C 0.060 174.679 174.600 0.030 0.000 1.303 99 S CA -0.347 57.869 58.200 0.027 0.000 1.000 99 S CB 0.090 63.305 63.200 0.025 0.000 0.935 99 S HN 0.549 nan 8.310 nan 0.000 0.551 100 E N 0.688 120.906 120.200 0.029 0.000 2.415 100 E HA 0.301 4.652 4.350 0.000 0.000 0.260 100 E C 1.121 177.739 176.600 0.031 0.000 1.016 100 E CA 0.844 57.265 56.400 0.034 0.000 0.924 100 E CB 0.241 29.959 29.700 0.030 0.000 0.961 100 E HN 0.991 nan 8.360 nan 0.000 0.459 101 G N 3.139 111.960 108.800 0.036 0.000 2.217 101 G HA2 -0.339 3.621 3.960 0.000 0.000 0.246 101 G HA3 -0.339 3.621 3.960 0.000 0.000 0.246 101 G C 1.178 176.094 174.900 0.027 0.000 0.990 101 G CA 0.429 45.545 45.100 0.026 0.000 0.627 101 G HN 0.568 nan 8.290 nan 0.000 0.522 102 T N 0.871 115.444 114.554 0.031 0.000 2.849 102 T HA 0.333 4.683 4.350 0.000 0.000 0.270 102 T C 1.918 176.638 174.700 0.033 0.000 1.066 102 T CA 2.271 64.389 62.100 0.030 0.000 1.130 102 T CB -0.495 68.392 68.868 0.032 0.000 0.864 102 T HN 2.315 nan 8.240 nan 0.000 0.481 103 G N 0.712 109.536 108.800 0.041 0.000 2.712 103 G HA2 -0.178 3.782 3.960 0.000 0.000 0.683 103 G HA3 -0.178 3.782 3.960 0.000 0.000 0.683 103 G C -0.578 174.351 174.900 0.049 0.000 1.320 103 G CA -0.417 44.709 45.100 0.044 0.000 0.847 103 G HN 0.554 nan 8.290 nan 0.000 0.553 104 I N 0.974 121.574 120.570 0.050 0.000 2.310 104 I HA 0.548 4.718 4.170 0.000 0.000 0.287 104 I C 0.190 176.329 176.117 0.037 0.000 1.073 104 I CA -1.079 60.248 61.300 0.045 0.000 1.216 104 I CB -0.257 37.775 38.000 0.053 0.000 1.415 104 I HN 0.404 nan 8.210 nan 0.000 0.480 105 I N 8.268 128.860 120.570 0.037 0.000 2.291 105 I HA 0.608 4.778 4.170 0.000 0.000 0.290 105 I C 0.193 176.335 176.117 0.041 0.000 1.050 105 I CA -0.040 61.283 61.300 0.037 0.000 1.245 105 I CB 0.784 38.808 38.000 0.040 0.000 1.405 105 I HN 0.667 nan 8.210 nan 0.000 0.478 106 A N 4.568 127.410 122.820 0.036 0.000 2.586 106 A HA 0.750 5.070 4.320 0.000 0.000 0.291 106 A C -0.089 177.514 177.584 0.032 0.000 1.062 106 A CA -0.283 51.776 52.037 0.037 0.000 0.666 106 A CB 0.482 19.498 19.000 0.027 0.000 1.281 106 A HN 0.662 nan 8.150 nan 0.000 0.421 107 G N -0.193 108.627 108.800 0.033 0.000 2.447 107 G HA2 0.428 4.388 3.960 0.000 0.000 0.269 107 G HA3 0.428 4.388 3.960 0.000 0.000 0.269 107 G C 1.116 176.029 174.900 0.023 0.000 1.455 107 G CA 0.569 45.687 45.100 0.030 0.000 1.061 107 G HN 1.605 nan 8.290 nan 0.000 0.545 108 G N -0.240 108.573 108.800 0.022 0.000 2.662 108 G HA2 0.158 4.118 3.960 0.000 0.000 0.215 108 G HA3 0.158 4.118 3.960 0.000 0.000 0.215 108 G C 2.072 176.982 174.900 0.016 0.000 1.310 108 G CA 1.944 47.056 45.100 0.020 0.000 0.849 108 G HN 1.070 nan 8.290 nan 0.000 0.568 109 A N -0.251 122.576 122.820 0.012 0.000 2.093 109 A HA -0.098 4.222 4.320 0.000 0.000 0.222 109 A C 2.435 180.015 177.584 -0.007 0.000 1.162 109 A CA 2.115 54.155 52.037 0.004 0.000 0.655 109 A CB -0.384 18.612 19.000 -0.007 0.000 0.805 109 A HN 0.349 nan 8.150 nan 0.000 0.461 110 M N -0.177 119.421 119.600 -0.005 0.000 2.218 110 M HA -0.152 4.328 4.480 0.000 0.000 0.262 110 M C 2.379 178.677 176.300 -0.004 0.000 1.081 110 M CA 2.233 57.527 55.300 -0.010 0.000 1.100 110 M CB -1.413 31.188 32.600 0.001 0.000 1.258 110 M HN 0.693 nan 8.290 nan 0.000 0.438 111 R N 0.909 121.414 120.500 0.008 0.000 2.170 111 R HA -0.095 4.245 4.340 0.000 0.000 0.242 111 R C 2.030 178.339 176.300 0.015 0.000 1.145 111 R CA 1.768 57.877 56.100 0.014 0.000 0.984 111 R CB -1.105 29.208 30.300 0.022 0.000 0.869 111 R HN 0.328 nan 8.270 nan 0.000 0.455 112 A N 1.820 124.649 122.820 0.015 0.000 1.884 112 A HA -0.231 4.089 4.320 0.000 0.000 0.219 112 A C 2.455 180.051 177.584 0.019 0.000 1.197 112 A CA 2.693 54.742 52.037 0.020 0.000 0.637 112 A CB -1.004 18.010 19.000 0.023 0.000 0.827 112 A HN 0.362 nan 8.150 nan 0.000 0.450 113 V N -1.815 118.103 119.914 0.007 0.000 2.232 113 V HA -0.166 3.954 4.120 0.000 0.000 0.239 113 V C 2.321 178.411 176.094 -0.006 0.000 1.040 113 V CA 1.491 63.791 62.300 0.001 0.000 0.996 113 V CB -1.601 30.209 31.823 -0.021 0.000 0.638 113 V HN 0.497 nan 8.190 nan 0.000 0.453 114 L N 0.385 121.595 121.223 -0.021 0.000 2.119 114 L HA -0.328 4.012 4.340 0.000 0.000 0.226 114 L C 2.999 179.856 176.870 -0.022 0.000 1.093 114 L CA 2.672 57.492 54.840 -0.033 0.000 0.806 114 L CB -1.211 40.829 42.059 -0.032 0.000 0.902 114 L HN 0.627 nan 8.230 nan 0.000 0.444 115 E N 0.924 121.132 120.200 0.013 0.000 2.038 115 E HA -0.204 4.146 4.350 0.000 0.000 0.195 115 E C 2.057 178.688 176.600 0.052 0.000 1.000 115 E CA 2.285 58.717 56.400 0.053 0.000 0.803 115 E CB -0.152 29.583 29.700 0.057 0.000 0.750 115 E HN 0.457 nan 8.360 nan 0.000 0.448 116 V N -1.340 118.595 119.914 0.034 0.000 3.444 116 V HA 0.191 4.311 4.120 0.000 0.000 0.271 116 V C 1.803 177.908 176.094 0.018 0.000 1.188 116 V CA 1.314 63.634 62.300 0.034 0.000 1.168 116 V CB -0.413 31.430 31.823 0.032 0.000 0.810 116 V HN 0.305 nan 8.190 nan 0.000 0.500 117 A N -0.189 122.628 122.820 -0.005 0.000 2.267 117 A HA 0.592 4.912 4.320 0.000 0.000 0.213 117 A C 1.975 179.523 177.584 -0.060 0.000 1.192 117 A CA 0.822 52.842 52.037 -0.028 0.000 0.851 117 A CB -0.099 18.876 19.000 -0.041 0.000 0.881 117 A HN 1.584 nan 8.150 nan 0.000 0.494 118 G N -1.477 107.276 108.800 -0.079 0.000 2.179 118 G HA2 -0.178 3.782 3.960 0.000 0.000 0.220 118 G HA3 -0.178 3.782 3.960 0.000 0.000 0.220 118 G C 0.160 174.724 174.900 -0.559 0.000 0.990 118 G CA -0.039 44.953 45.100 -0.180 0.000 0.646 118 G HN 0.823 nan 8.290 nan 0.000 0.517 119 V N 1.722 121.414 119.914 -0.370 0.000 2.614 119 V HA 0.553 4.673 4.120 0.000 0.000 0.291 119 V C 1.168 177.053 176.094 -0.348 0.000 1.049 119 V CA 0.094 62.176 62.300 -0.364 0.000 1.038 119 V CB 1.308 33.039 31.823 -0.152 0.000 0.980 119 V HN 0.354 nan 8.190 nan 0.000 0.481 120 H N 1.685 120.753 119.070 -0.004 0.000 3.266 120 H HA 0.281 4.837 4.556 0.000 0.000 0.246 120 H C -0.197 175.133 175.328 0.002 0.000 0.998 120 H CA -0.144 55.904 56.048 0.000 0.000 1.152 120 H CB 0.682 30.445 29.762 0.001 0.000 1.466 120 H HN 0.542 nan 8.280 nan 0.000 0.481 121 N N 1.696 120.448 118.700 0.086 0.000 2.617 121 N HA 0.340 5.080 4.740 0.000 0.000 0.263 121 N C -0.884 174.640 175.510 0.023 0.000 1.074 121 N CA -0.108 52.975 53.050 0.056 0.000 0.841 121 N CB 2.786 41.308 38.487 0.057 0.000 1.221 121 N HN -0.021 nan 8.380 nan 0.000 0.529 122 V N -0.793 119.134 119.914 0.022 0.000 2.752 122 V HA 0.483 4.603 4.120 0.000 0.000 0.302 122 V C -0.487 175.625 176.094 0.031 0.000 1.133 122 V CA -1.238 61.070 62.300 0.012 0.000 0.919 122 V CB 1.384 33.198 31.823 -0.015 0.000 1.026 122 V HN 0.243 nan 8.190 nan 0.000 0.429 123 L N 2.062 123.314 121.223 0.048 0.000 2.512 123 L HA 0.943 5.283 4.340 0.000 0.000 0.247 123 L C 0.541 177.476 176.870 0.109 0.000 1.204 123 L CA -0.550 54.332 54.840 0.071 0.000 1.153 123 L CB -0.222 41.881 42.059 0.074 0.000 1.415 123 L HN 0.852 nan 8.230 nan 0.000 0.406 124 A N 2.403 125.276 122.820 0.089 0.000 2.305 124 A HA 0.850 5.170 4.320 0.000 0.000 0.322 124 A C 0.039 177.696 177.584 0.122 0.000 1.187 124 A CA -0.584 51.527 52.037 0.123 0.000 0.825 124 A CB 0.990 20.015 19.000 0.043 0.000 1.164 124 A HN 0.626 nan 8.150 nan 0.000 0.498 125 K N 1.354 121.861 120.400 0.179 0.000 2.601 125 K HA 0.734 5.054 4.320 0.000 0.000 0.249 125 K C -0.693 176.001 176.600 0.157 0.000 0.966 125 K CA 0.029 56.408 56.287 0.153 0.000 0.827 125 K CB 1.443 34.038 32.500 0.158 0.000 1.178 125 K HN 0.839 nan 8.250 nan 0.000 0.437 126 A N 2.891 125.739 122.820 0.046 0.000 2.269 126 A HA 0.830 5.150 4.320 0.000 0.000 0.319 126 A C -1.012 176.558 177.584 -0.023 0.000 1.110 126 A CA -0.512 51.432 52.037 -0.154 0.000 0.847 126 A CB 0.122 19.045 19.000 -0.129 0.000 1.161 126 A HN 0.828 nan 8.150 nan 0.000 0.497 127 Y N -2.978 117.340 120.300 0.029 0.000 2.896 127 Y HA 0.752 5.302 4.550 0.000 0.000 0.317 127 Y C 1.008 176.916 175.900 0.014 0.000 1.444 127 Y CA -0.685 57.423 58.100 0.015 0.000 1.084 127 Y CB 0.044 38.506 38.460 0.003 0.000 1.382 127 Y HN 1.813 nan 8.280 nan 0.000 0.471 128 G N 0.484 109.427 108.800 0.238 0.000 4.315 128 G HA2 -0.255 3.705 3.960 0.000 0.000 0.280 128 G HA3 -0.255 3.705 3.960 0.000 0.000 0.280 128 G C -0.160 174.783 174.900 0.073 0.000 1.649 128 G CA 0.119 45.297 45.100 0.130 0.000 1.108 128 G HN 1.109 nan 8.290 nan 0.000 0.667 129 S N 1.060 116.785 115.700 0.042 0.000 2.437 129 S HA 0.583 5.053 4.470 0.000 0.000 0.305 129 S C 1.282 175.895 174.600 0.021 0.000 1.109 129 S CA 0.948 59.165 58.200 0.028 0.000 1.099 129 S CB 1.380 64.592 63.200 0.019 0.000 1.004 129 S HN 1.540 nan 8.310 nan 0.000 0.475 130 T N 1.557 116.126 114.554 0.025 0.000 3.107 130 T HA 0.143 4.493 4.350 0.000 0.000 0.249 130 T C 0.543 175.251 174.700 0.013 0.000 1.096 130 T CA -0.256 61.857 62.100 0.022 0.000 1.012 130 T CB -0.673 68.213 68.868 0.030 0.000 0.977 130 T HN 0.626 nan 8.240 nan 0.000 0.527 131 N N 3.504 122.210 118.700 0.009 0.000 2.357 131 N HA 0.060 4.800 4.740 0.000 0.000 0.257 131 N C -0.859 174.647 175.510 -0.008 0.000 1.250 131 N CA -1.092 51.961 53.050 0.004 0.000 0.862 131 N CB 0.948 39.434 38.487 -0.001 0.000 1.066 131 N HN 0.017 nan 8.380 nan 0.000 0.468 132 P HA -0.180 nan 4.420 nan 0.000 0.210 132 P C 1.341 178.618 177.300 -0.037 0.000 1.191 132 P CA 1.252 64.351 63.100 -0.002 0.000 0.917 132 P CB 0.014 31.734 31.700 0.033 0.000 0.778 133 I N 0.411 120.951 120.570 -0.050 0.000 2.161 133 I HA -0.330 3.840 4.170 0.000 0.000 0.246 133 I C 2.289 178.303 176.117 -0.172 0.000 1.048 133 I CA 1.984 63.204 61.300 -0.133 0.000 1.314 133 I CB -1.430 36.429 38.000 -0.234 0.000 1.014 133 I HN 0.003 nan 8.210 nan 0.000 0.418 134 N N 0.019 118.641 118.700 -0.131 0.000 2.124 134 N HA -0.050 4.690 4.740 0.000 0.000 0.188 134 N C 2.041 177.458 175.510 -0.155 0.000 1.045 134 N CA 1.379 54.344 53.050 -0.142 0.000 0.846 134 N CB -0.781 37.688 38.487 -0.030 0.000 1.020 134 N HN 0.142 nan 8.380 nan 0.000 0.432 135 V N 1.445 121.304 119.914 -0.092 0.000 2.226 135 V HA -0.286 3.834 4.120 0.000 0.000 0.254 135 V C 2.439 178.452 176.094 -0.135 0.000 1.065 135 V CA 2.188 64.435 62.300 -0.088 0.000 1.039 135 V CB -1.074 30.715 31.823 -0.056 0.000 0.653 135 V HN 0.217 nan 8.190 nan 0.000 0.450 136 V N 0.098 119.927 119.914 -0.141 0.000 2.233 136 V HA -0.419 3.701 4.120 0.000 0.000 0.252 136 V C 2.615 178.515 176.094 -0.323 0.000 1.063 136 V CA 3.078 65.269 62.300 -0.182 0.000 1.032 136 V CB -0.602 31.139 31.823 -0.136 0.000 0.645 136 V HN 0.584 nan 8.190 nan 0.000 0.446 137 R N -0.670 119.549 120.500 -0.469 0.000 2.127 137 R HA -0.135 4.205 4.340 0.000 0.000 0.238 137 R C 2.253 178.329 176.300 -0.374 0.000 1.134 137 R CA 1.696 57.411 56.100 -0.640 0.000 0.975 137 R CB -0.525 29.276 30.300 -0.832 0.000 0.865 137 R HN 0.690 nan 8.270 nan 0.000 0.447 138 A N -0.243 122.436 122.820 -0.235 0.000 1.872 138 A HA -0.096 4.225 4.320 0.000 0.000 0.214 138 A C 2.110 179.625 177.584 -0.115 0.000 1.187 138 A CA 1.800 53.783 52.037 -0.091 0.000 0.614 138 A CB -0.846 18.130 19.000 -0.040 0.000 0.826 138 A HN 0.405 nan 8.150 nan 0.000 0.442 139 T N 0.910 115.385 114.554 -0.132 0.000 2.653 139 T HA -0.223 4.127 4.350 0.000 0.000 0.268 139 T C 1.788 176.414 174.700 -0.124 0.000 1.035 139 T CA 1.830 63.859 62.100 -0.118 0.000 1.154 139 T CB -0.600 68.205 68.868 -0.106 0.000 0.862 139 T HN 0.423 nan 8.240 nan 0.000 0.441 140 I N 1.442 121.918 120.570 -0.155 0.000 2.127 140 I HA -0.231 3.939 4.170 0.000 0.000 0.241 140 I C 2.729 178.780 176.117 -0.110 0.000 1.075 140 I CA 1.719 62.935 61.300 -0.141 0.000 1.334 140 I CB -0.554 37.325 38.000 -0.203 0.000 1.040 140 I HN 0.361 nan 8.210 nan 0.000 0.405 141 D N 1.327 121.663 120.400 -0.106 0.000 2.127 141 D HA -0.237 4.403 4.640 0.000 0.000 0.190 141 D C 2.122 178.378 176.300 -0.073 0.000 1.000 141 D CA 2.234 56.194 54.000 -0.066 0.000 0.839 141 D CB -0.335 40.445 40.800 -0.034 0.000 0.955 141 D HN 0.384 nan 8.370 nan 0.000 0.446 142 G N 1.132 109.878 108.800 -0.090 0.000 2.505 142 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 142 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 142 G C 2.106 176.932 174.900 -0.125 0.000 1.145 142 G CA 1.082 46.115 45.100 -0.112 0.000 0.761 142 G HN 0.395 nan 8.290 nan 0.000 0.571 143 L N -0.178 120.977 121.223 -0.114 0.000 2.046 143 L HA -0.053 4.287 4.340 0.000 0.000 0.208 143 L C 2.768 179.587 176.870 -0.086 0.000 1.077 143 L CA 1.315 56.089 54.840 -0.110 0.000 0.747 143 L CB -0.417 41.587 42.059 -0.091 0.000 0.896 143 L HN 0.229 nan 8.230 nan 0.000 0.432 144 E N -0.128 120.033 120.200 -0.065 0.000 2.401 144 E HA -0.155 4.195 4.350 0.000 0.000 0.199 144 E C 1.760 178.339 176.600 -0.034 0.000 1.023 144 E CA 0.552 56.928 56.400 -0.041 0.000 0.859 144 E CB 0.043 29.725 29.700 -0.030 0.000 0.780 144 E HN 0.443 nan 8.360 nan 0.000 0.523 145 N N 0.472 119.142 118.700 -0.050 0.000 2.349 145 N HA 0.001 4.741 4.740 0.000 0.000 0.180 145 N C 0.720 176.223 175.510 -0.011 0.000 1.024 145 N CA 0.305 53.339 53.050 -0.027 0.000 0.869 145 N CB -0.102 38.364 38.487 -0.035 0.000 1.022 145 N HN 0.258 nan 8.380 nan 0.000 0.433 146 M N 2.228 121.763 119.600 -0.109 0.000 2.889 146 M HA 0.022 4.502 4.480 0.000 0.000 0.365 146 M C -1.242 175.099 176.300 0.068 0.000 1.815 146 M CA 0.219 55.400 55.300 -0.199 0.000 1.289 146 M CB -1.023 31.333 32.600 -0.406 0.000 2.087 146 M HN -0.085 nan 8.290 nan 0.000 0.468 147 N N 2.742 121.617 118.700 0.291 0.000 2.458 147 N HA 0.310 5.050 4.740 0.000 0.000 0.270 147 N C 0.023 175.623 175.510 0.149 0.000 1.102 147 N CA -0.402 52.739 53.050 0.153 0.000 0.967 147 N CB 0.957 39.496 38.487 0.086 0.000 1.078 147 N HN 0.797 nan 8.380 nan 0.000 0.471 148 S N 2.447 118.190 115.700 0.073 0.000 2.580 148 S HA 0.076 4.546 4.470 0.000 0.000 0.261 148 S C -1.209 173.410 174.600 0.032 0.000 1.366 148 S CA -0.813 57.418 58.200 0.052 0.000 0.996 148 S CB 0.645 63.860 63.200 0.025 0.000 0.902 148 S HN 0.469 nan 8.310 nan 0.000 0.566 149 P HA -0.186 nan 4.420 nan 0.000 0.212 149 P C 1.477 178.774 177.300 -0.006 0.000 1.180 149 P CA 1.566 64.666 63.100 -0.000 0.000 0.906 149 P CB -0.252 31.450 31.700 0.004 0.000 0.782 150 E N -0.552 119.648 120.200 -0.001 0.000 2.267 150 E HA -0.179 4.171 4.350 0.000 0.000 0.197 150 E C 1.942 178.540 176.600 -0.003 0.000 0.998 150 E CA 1.035 57.433 56.400 -0.002 0.000 0.830 150 E CB -1.136 28.564 29.700 0.000 0.000 0.751 150 E HN 0.140 nan 8.360 nan 0.000 0.491 151 M N 1.190 120.790 119.600 0.000 0.000 2.065 151 M HA -0.097 4.383 4.480 0.000 0.000 0.259 151 M C 2.477 178.773 176.300 -0.007 0.000 1.069 151 M CA 0.939 56.239 55.300 0.001 0.000 1.110 151 M CB -0.920 31.686 32.600 0.009 0.000 1.328 151 M HN 0.036 nan 8.290 nan 0.000 0.405 152 V N 0.328 120.233 119.914 -0.015 0.000 2.332 152 V HA -0.288 3.832 4.120 0.000 0.000 0.248 152 V C 2.623 178.706 176.094 -0.019 0.000 1.055 152 V CA 1.833 64.118 62.300 -0.026 0.000 1.038 152 V CB -1.629 30.166 31.823 -0.047 0.000 0.651 152 V HN 0.531 nan 8.190 nan 0.000 0.450 153 A N 0.055 122.866 122.820 -0.016 0.000 1.883 153 A HA -0.149 4.171 4.320 0.000 0.000 0.217 153 A C 2.454 180.032 177.584 -0.009 0.000 1.186 153 A CA 2.329 54.359 52.037 -0.012 0.000 0.624 153 A CB -0.875 18.120 19.000 -0.009 0.000 0.822 153 A HN 0.584 nan 8.150 nan 0.000 0.444 154 A N -0.256 122.560 122.820 -0.007 0.000 1.858 154 A HA -0.184 4.136 4.320 0.000 0.000 0.216 154 A C 2.130 179.711 177.584 -0.005 0.000 1.190 154 A CA 2.141 54.176 52.037 -0.005 0.000 0.617 154 A CB -0.612 18.386 19.000 -0.003 0.000 0.827 154 A HN 0.567 nan 8.150 nan 0.000 0.443 155 K N 0.055 120.452 120.400 -0.006 0.000 2.052 155 K HA -0.244 4.076 4.320 0.000 0.000 0.215 155 K C 1.721 178.316 176.600 -0.007 0.000 1.053 155 K CA 1.963 58.246 56.287 -0.007 0.000 0.934 155 K CB -0.189 32.306 32.500 -0.009 0.000 0.717 155 K HN 0.719 nan 8.250 nan 0.000 0.450 156 R N -1.847 118.647 120.500 -0.010 0.000 2.424 156 R HA 0.401 4.741 4.340 0.000 0.000 0.166 156 R C 1.451 177.746 176.300 -0.008 0.000 1.347 156 R CA -0.200 55.895 56.100 -0.009 0.000 1.274 156 R CB -0.934 29.359 30.300 -0.012 0.000 1.949 156 R HN 0.259 nan 8.270 nan 0.000 0.537 157 G N 0.595 109.390 108.800 -0.008 0.000 3.099 157 G HA2 -0.457 3.503 3.960 0.000 0.000 0.331 157 G HA3 -0.457 3.503 3.960 0.000 0.000 0.331 157 G C -0.395 174.502 174.900 -0.005 0.000 1.216 157 G CA 1.309 46.405 45.100 -0.007 0.000 0.977 157 G HN 0.755 nan 8.290 nan 0.000 0.600 158 K N 0.000 120.397 120.400 -0.005 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 158 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543