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 1vs5_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 0.000 176.602 176.600 0.003 0.000 1.382 9 E CA 0.000 56.402 56.400 0.003 0.000 0.976 9 E CB 0.000 29.702 29.700 0.004 0.000 0.812 10 L N 2.110 123.333 121.223 0.001 0.000 2.360 10 L HA 0.278 4.618 4.340 -0.000 0.000 0.276 10 L C 0.713 177.584 176.870 0.001 0.000 1.121 10 L CA -0.049 54.791 54.840 0.001 0.000 0.845 10 L CB 0.635 42.693 42.059 -0.002 0.000 1.143 10 L HN 0.461 nan 8.230 nan 0.000 0.452 11 Q N 3.370 123.172 119.800 0.003 0.000 2.347 11 Q HA 0.279 4.619 4.340 -0.000 0.000 0.262 11 Q C -0.870 175.133 176.000 0.004 0.000 0.980 11 Q CA -0.528 55.277 55.803 0.004 0.000 0.867 11 Q CB 1.684 30.425 28.738 0.006 0.000 1.242 11 Q HN 0.574 nan 8.270 nan 0.000 0.453 12 E N 2.216 122.417 120.200 0.002 0.000 2.283 12 E HA 0.390 4.740 4.350 -0.000 0.000 0.267 12 E C -0.814 175.787 176.600 0.003 0.000 1.045 12 E CA -0.470 55.932 56.400 0.003 0.000 0.884 12 E CB 1.335 31.034 29.700 -0.002 0.000 1.106 12 E HN 0.178 nan 8.360 nan 0.000 0.408 13 K N 1.988 122.391 120.400 0.005 0.000 2.616 13 K HA 0.155 4.475 4.320 -0.000 0.000 0.255 13 K C -1.553 175.048 176.600 0.002 0.000 0.995 13 K CA -0.576 55.712 56.287 0.002 0.000 0.860 13 K CB 0.979 33.481 32.500 0.004 0.000 1.264 13 K HN 0.383 nan 8.250 nan 0.000 0.451 14 L N 7.538 128.756 121.223 -0.008 0.000 2.407 14 L HA 0.083 4.423 4.340 -0.000 0.000 0.282 14 L C 0.949 177.811 176.870 -0.013 0.000 1.110 14 L CA 0.076 54.907 54.840 -0.015 0.000 0.863 14 L CB 0.023 42.067 42.059 -0.026 0.000 1.207 14 L HN 0.808 nan 8.230 nan 0.000 0.454 15 I N 4.603 125.169 120.570 -0.007 0.000 2.060 15 I HA -0.051 4.118 4.170 -0.000 0.000 0.233 15 I C 1.115 177.226 176.117 -0.010 0.000 1.054 15 I CA 1.377 62.673 61.300 -0.005 0.000 1.318 15 I CB -1.024 36.979 38.000 0.004 0.000 1.054 15 I HN 0.712 nan 8.210 nan 0.000 0.395 16 A N -0.629 122.181 122.820 -0.016 0.000 2.586 16 A HA 0.631 4.951 4.320 -0.000 0.000 0.290 16 A C -1.411 176.155 177.584 -0.030 0.000 1.086 16 A CA -0.364 51.665 52.037 -0.013 0.000 0.665 16 A CB 1.835 20.838 19.000 0.006 0.000 1.279 16 A HN -0.000 nan 8.150 nan 0.000 0.423 17 V N 1.542 121.448 119.914 -0.013 0.000 2.567 17 V HA 0.498 4.617 4.120 -0.000 0.000 0.298 17 V C -0.915 175.212 176.094 0.055 0.000 1.047 17 V CA -0.504 61.791 62.300 -0.008 0.000 0.880 17 V CB 1.260 33.068 31.823 -0.025 0.000 1.009 17 V HN 1.010 nan 8.190 nan 0.000 0.429 18 N N 4.717 123.467 118.700 0.083 0.000 2.478 18 N HA 0.538 5.277 4.740 -0.000 0.000 0.275 18 N C 0.752 176.370 175.510 0.180 0.000 1.221 18 N CA -0.659 52.464 53.050 0.120 0.000 0.979 18 N CB 1.289 39.844 38.487 0.114 0.000 1.202 18 N HN 0.727 nan 8.380 nan 0.000 0.564 19 R N 0.451 121.046 120.500 0.158 0.000 2.051 19 R HA 0.202 4.542 4.340 -0.000 0.000 0.218 19 R C -0.531 175.785 176.300 0.027 0.000 1.188 19 R CA 0.439 56.597 56.100 0.097 0.000 0.992 19 R CB 0.056 30.392 30.300 0.060 0.000 0.883 19 R HN 0.388 nan 8.270 nan 0.000 0.444 20 V N 0.536 120.494 119.914 0.072 0.000 3.547 20 V HA -0.232 3.888 4.120 -0.000 0.000 0.507 20 V C -0.734 175.393 176.094 0.056 0.000 0.682 20 V CA 0.815 63.153 62.300 0.063 0.000 2.059 20 V CB -0.527 31.332 31.823 0.060 0.000 2.485 20 V HN 0.639 nan 8.190 nan 0.000 0.509 21 S N 2.264 117.969 115.700 0.009 0.000 2.874 21 S HA 0.935 5.404 4.470 -0.000 0.000 0.318 21 S C -0.432 174.060 174.600 -0.180 0.000 1.109 21 S CA -0.403 57.714 58.200 -0.138 0.000 0.878 21 S CB 2.379 65.481 63.200 -0.162 0.000 1.307 21 S HN 0.984 nan 8.310 nan 0.000 0.592 22 K N 1.702 121.928 120.400 -0.291 0.000 2.579 22 K HA 0.202 4.522 4.320 -0.000 0.000 0.283 22 K C -1.697 174.767 176.600 -0.226 0.000 1.069 22 K CA -0.206 55.961 56.287 -0.199 0.000 0.977 22 K CB 0.640 33.048 32.500 -0.153 0.000 1.334 22 K HN 0.749 nan 8.250 nan 0.000 0.462 23 T N 1.650 116.108 114.554 -0.160 0.000 2.832 23 T HA 0.497 4.847 4.350 -0.000 0.000 0.296 23 T C 0.494 175.135 174.700 -0.098 0.000 0.968 23 T CA -0.566 61.453 62.100 -0.134 0.000 1.107 23 T CB 1.056 69.869 68.868 -0.092 0.000 0.916 23 T HN 0.395 nan 8.240 nan 0.000 0.517 24 V N 0.200 120.059 119.914 -0.090 0.000 3.105 24 V HA 0.592 4.712 4.120 -0.000 0.000 0.311 24 V C 1.446 177.512 176.094 -0.048 0.000 1.287 24 V CA -1.322 60.940 62.300 -0.064 0.000 1.066 24 V CB 1.656 33.441 31.823 -0.064 0.000 1.105 24 V HN 0.645 nan 8.190 nan 0.000 0.462 25 K N 0.594 120.973 120.400 -0.035 0.000 1.998 25 K HA -0.235 4.085 4.320 -0.000 0.000 0.228 25 K C 1.784 178.370 176.600 -0.024 0.000 1.053 25 K CA 2.899 59.171 56.287 -0.025 0.000 0.988 25 K CB -1.167 31.321 32.500 -0.020 0.000 0.735 25 K HN 1.059 nan 8.250 nan 0.000 0.448 26 G N -0.894 107.892 108.800 -0.023 0.000 2.771 26 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.214 26 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.214 26 G C 1.200 176.088 174.900 -0.020 0.000 1.331 26 G CA 1.615 46.705 45.100 -0.017 0.000 0.812 26 G HN 0.609 nan 8.290 nan 0.000 0.628 27 G N -1.347 107.433 108.800 -0.032 0.000 3.009 27 G HA2 0.514 4.474 3.960 -0.000 0.000 0.193 27 G HA3 0.514 4.474 3.960 -0.000 0.000 0.193 27 G C -0.309 174.539 174.900 -0.086 0.000 1.636 27 G CA 0.092 45.170 45.100 -0.037 0.000 0.832 27 G HN 0.554 nan 8.290 nan 0.000 0.795 28 R N 0.451 120.868 120.500 -0.139 0.000 2.542 28 R HA 0.369 4.708 4.340 -0.000 0.000 0.284 28 R C -0.864 175.086 176.300 -0.583 0.000 1.167 28 R CA -0.529 55.381 56.100 -0.316 0.000 1.000 28 R CB 0.966 31.076 30.300 -0.316 0.000 1.229 28 R HN 0.597 nan 8.270 nan 0.000 0.416 29 I N 0.407 120.662 120.570 -0.526 0.000 2.797 29 I HA 0.644 4.814 4.170 -0.000 0.000 0.310 29 I C -0.995 174.638 176.117 -0.806 0.000 0.990 29 I CA -0.731 60.278 61.300 -0.486 0.000 1.228 29 I CB 0.876 38.766 38.000 -0.183 0.000 1.406 29 I HN 0.279 nan 8.210 nan 0.000 0.534 30 F N 1.062 120.930 119.950 -0.136 0.000 2.603 30 F HA 0.641 5.168 4.527 -0.000 0.000 0.317 30 F C 0.185 175.798 175.800 -0.312 0.000 1.066 30 F CA -0.966 56.897 58.000 -0.228 0.000 0.941 30 F CB 1.893 40.712 39.000 -0.300 0.000 1.291 30 F HN 0.498 nan 8.300 nan 0.000 0.472 31 S N 1.972 117.566 115.700 -0.178 0.000 2.511 31 S HA 0.510 4.980 4.470 -0.000 0.000 0.233 31 S C -1.024 173.481 174.600 -0.157 0.000 1.104 31 S CA -0.643 57.440 58.200 -0.196 0.000 1.129 31 S CB -0.414 62.763 63.200 -0.039 0.000 1.159 31 S HN 0.408 nan 8.310 nan 0.000 0.451 32 F N 2.476 122.473 119.950 0.078 0.000 2.626 32 F HA 0.188 4.715 4.527 -0.000 0.000 0.354 32 F C 2.122 177.937 175.800 0.025 0.000 1.168 32 F CA 0.735 58.761 58.000 0.044 0.000 1.368 32 F CB 0.277 39.285 39.000 0.014 0.000 1.092 32 F HN 0.640 nan 8.300 nan 0.000 0.612 33 T N -0.538 114.117 114.554 0.169 0.000 3.422 33 T HA 0.673 5.023 4.350 -0.000 0.000 0.192 33 T C 0.380 174.971 174.700 -0.182 0.000 0.857 33 T CA 0.094 62.197 62.100 0.004 0.000 1.400 33 T CB -0.415 68.474 68.868 0.034 0.000 1.864 33 T HN 1.675 nan 8.240 nan 0.000 0.415 34 A N 0.311 122.948 122.820 -0.306 0.000 2.435 34 A HA 0.247 4.567 4.320 -0.000 0.000 0.686 34 A C -0.796 176.490 177.584 -0.497 0.000 0.138 34 A CA -0.246 51.619 52.037 -0.287 0.000 0.024 34 A CB -1.621 17.290 19.000 -0.149 0.000 3.974 34 A HN 1.018 nan 8.150 nan 0.000 0.548 35 L N 2.318 123.376 121.223 -0.275 0.000 2.365 35 L HA 0.926 5.266 4.340 -0.000 0.000 0.273 35 L C 0.364 177.227 176.870 -0.012 0.000 1.000 35 L CA 0.222 54.986 54.840 -0.128 0.000 0.819 35 L CB 2.327 44.413 42.059 0.044 0.000 1.284 35 L HN 1.551 nan 8.230 nan 0.000 0.418 36 T N 1.299 115.886 114.554 0.055 0.000 2.912 36 T HA 0.631 4.981 4.350 -0.000 0.000 0.299 36 T C -0.648 174.116 174.700 0.107 0.000 1.052 36 T CA -0.722 61.409 62.100 0.052 0.000 0.996 36 T CB 1.709 70.584 68.868 0.012 0.000 1.070 36 T HN 0.461 nan 8.240 nan 0.000 0.465 37 V N 0.150 120.113 119.914 0.082 0.000 2.628 37 V HA 0.978 5.097 4.120 -0.000 0.000 0.306 37 V C -0.740 175.384 176.094 0.049 0.000 1.045 37 V CA -0.835 61.522 62.300 0.096 0.000 0.905 37 V CB 1.285 33.156 31.823 0.081 0.000 0.997 37 V HN 0.938 nan 8.190 nan 0.000 0.436 38 V N 2.943 122.883 119.914 0.043 0.000 3.007 38 V HA 1.072 5.192 4.120 -0.000 0.000 0.311 38 V C 0.530 176.633 176.094 0.016 0.000 1.120 38 V CA 0.306 62.618 62.300 0.020 0.000 0.980 38 V CB 1.485 33.314 31.823 0.009 0.000 1.033 38 V HN 1.618 nan 8.190 nan 0.000 0.429 39 G N 2.144 110.949 108.800 0.008 0.000 2.322 39 G HA2 0.552 4.512 3.960 -0.000 0.000 0.295 39 G HA3 0.552 4.512 3.960 -0.000 0.000 0.295 39 G C -2.413 172.487 174.900 0.001 0.000 1.369 39 G CA -0.347 44.755 45.100 0.003 0.000 0.821 39 G HN 0.893 nan 8.290 nan 0.000 0.536 40 D N -1.432 118.966 120.400 -0.002 0.000 2.340 40 D HA 0.518 5.158 4.640 -0.000 0.000 0.240 40 D C 0.995 177.292 176.300 -0.005 0.000 1.001 40 D CA -0.226 53.774 54.000 0.001 0.000 0.888 40 D CB 1.610 42.411 40.800 0.003 0.000 1.310 40 D HN 0.781 nan 8.370 nan 0.000 0.474 41 G N 0.293 109.098 108.800 0.007 0.000 3.302 41 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.220 41 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.220 41 G C 0.492 175.391 174.900 -0.001 0.000 1.297 41 G CA -0.138 44.965 45.100 0.005 0.000 1.213 41 G HN 0.440 nan 8.290 nan 0.000 0.508 42 N N 0.255 118.948 118.700 -0.011 0.000 2.684 42 N HA 0.111 4.851 4.740 -0.000 0.000 0.220 42 N C 1.423 176.919 175.510 -0.024 0.000 1.037 42 N CA 1.209 54.255 53.050 -0.007 0.000 0.975 42 N CB 0.739 39.227 38.487 0.001 0.000 1.426 42 N HN 0.278 nan 8.380 nan 0.000 0.450 43 G N 0.716 109.502 108.800 -0.024 0.000 4.706 43 G HA2 0.124 4.084 3.960 -0.000 0.000 0.223 43 G HA3 0.124 4.084 3.960 -0.000 0.000 0.223 43 G C -0.907 173.984 174.900 -0.015 0.000 0.812 43 G CA -0.507 44.578 45.100 -0.026 0.000 1.222 43 G HN 0.105 nan 8.290 nan 0.000 0.732 44 R N -0.048 120.445 120.500 -0.012 0.000 2.621 44 R HA 0.838 5.178 4.340 -0.000 0.000 0.292 44 R C -0.061 176.240 176.300 0.000 0.000 0.969 44 R CA -0.534 55.564 56.100 -0.003 0.000 0.887 44 R CB 2.692 32.991 30.300 -0.002 0.000 1.180 44 R HN 0.552 nan 8.270 nan 0.000 0.450 45 V N -1.636 118.284 119.914 0.010 0.000 3.130 45 V HA 1.033 5.153 4.120 -0.000 0.000 0.308 45 V C -0.565 175.551 176.094 0.038 0.000 1.413 45 V CA -0.802 61.512 62.300 0.023 0.000 1.053 45 V CB 2.005 33.845 31.823 0.028 0.000 1.075 45 V HN 0.849 nan 8.190 nan 0.000 0.465 46 G N 0.838 109.679 108.800 0.068 0.000 1.834 46 G HA2 0.529 4.489 3.960 -0.000 0.000 0.247 46 G HA3 0.529 4.489 3.960 -0.000 0.000 0.247 46 G C -1.117 173.826 174.900 0.071 0.000 1.691 46 G CA -0.203 44.937 45.100 0.068 0.000 0.922 46 G HN 1.887 nan 8.290 nan 0.000 0.682 47 F N 1.616 121.566 119.950 -0.000 0.000 2.426 47 F HA 0.840 5.367 4.527 -0.000 0.000 0.309 47 F C 0.620 176.436 175.800 0.028 0.000 1.246 47 F CA -1.079 56.928 58.000 0.012 0.000 1.229 47 F CB 0.929 39.940 39.000 0.019 0.000 1.255 47 F HN 0.709 nan 8.300 nan 0.000 0.558 48 G N 0.135 108.960 108.800 0.043 0.000 2.731 48 G HA2 0.472 4.432 3.960 -0.000 0.000 0.298 48 G HA3 0.472 4.432 3.960 -0.000 0.000 0.298 48 G C -2.740 172.249 174.900 0.148 0.000 1.424 48 G CA -0.687 44.385 45.100 -0.046 0.000 1.029 48 G HN 0.838 nan 8.290 nan 0.000 0.518 49 Y N 1.621 121.935 120.300 0.024 0.000 2.332 49 Y HA 0.646 5.196 4.550 -0.000 0.000 0.326 49 Y C 0.389 176.316 175.900 0.045 0.000 0.978 49 Y CA -0.426 57.724 58.100 0.084 0.000 1.205 49 Y CB 1.730 40.276 38.460 0.144 0.000 1.131 49 Y HN 0.794 nan 8.280 nan 0.000 0.462 50 G N 4.265 113.061 108.800 -0.006 0.000 2.685 50 G HA2 0.776 4.736 3.960 -0.000 0.000 0.298 50 G HA3 0.776 4.736 3.960 -0.000 0.000 0.298 50 G C -1.759 173.159 174.900 0.030 0.000 1.277 50 G CA -1.217 43.915 45.100 0.053 0.000 0.986 50 G HN 0.550 nan 8.290 nan 0.000 0.487 51 K N -1.766 118.682 120.400 0.079 0.000 2.568 51 K HA 0.798 5.118 4.320 -0.000 0.000 0.273 51 K C -1.051 175.609 176.600 0.100 0.000 0.951 51 K CA -0.905 55.442 56.287 0.100 0.000 0.854 51 K CB 2.090 34.675 32.500 0.142 0.000 1.424 51 K HN 1.331 nan 8.250 nan 0.000 0.427 52 A N 0.703 123.604 122.820 0.134 0.000 2.540 52 A HA 0.450 4.770 4.320 -0.000 0.000 0.291 52 A C -0.409 177.292 177.584 0.194 0.000 1.083 52 A CA -0.835 51.281 52.037 0.132 0.000 0.650 52 A CB 1.464 20.530 19.000 0.111 0.000 1.292 52 A HN 0.819 nan 8.150 nan 0.000 0.435 53 R N -0.153 120.444 120.500 0.161 0.000 2.280 53 R HA 0.041 4.380 4.340 -0.000 0.000 0.207 53 R C -0.292 176.241 176.300 0.387 0.000 1.043 53 R CA 1.184 57.395 56.100 0.184 0.000 1.006 53 R CB 0.083 30.454 30.300 0.118 0.000 0.885 53 R HN 0.731 nan 8.270 nan 0.000 0.467 54 E N -0.671 119.725 120.200 0.327 0.000 2.195 54 E HA 0.100 4.450 4.350 -0.000 0.000 0.271 54 E C 0.979 177.596 176.600 0.028 0.000 0.923 54 E CA -0.568 55.956 56.400 0.207 0.000 0.790 54 E CB 2.337 32.081 29.700 0.074 0.000 1.155 54 E HN -0.165 nan 8.360 nan 0.000 0.402 55 V N 3.124 122.760 119.914 -0.462 0.000 2.287 55 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 55 V C -0.795 175.156 176.094 -0.239 0.000 1.053 55 V CA 1.827 63.741 62.300 -0.643 0.000 1.027 55 V CB -1.459 29.934 31.823 -0.716 0.000 0.646 55 V HN 0.728 nan 8.190 nan 0.000 0.447 56 P HA -0.028 nan 4.420 nan 0.000 0.219 56 P C 1.704 178.979 177.300 -0.042 0.000 1.154 56 P CA 1.841 64.888 63.100 -0.088 0.000 0.826 56 P CB 0.056 31.711 31.700 -0.075 0.000 0.795 57 A N 0.944 123.754 122.820 -0.016 0.000 1.940 57 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 57 A C 2.500 180.097 177.584 0.022 0.000 1.176 57 A CA 2.302 54.348 52.037 0.014 0.000 0.631 57 A CB -1.520 17.505 19.000 0.042 0.000 0.814 57 A HN 0.253 nan 8.150 nan 0.000 0.446 58 A N -0.103 122.737 122.820 0.035 0.000 1.845 58 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 58 A C 2.172 179.750 177.584 -0.010 0.000 1.195 58 A CA 1.496 53.554 52.037 0.035 0.000 0.616 58 A CB -0.752 18.292 19.000 0.073 0.000 0.832 58 A HN 0.690 nan 8.150 nan 0.000 0.443 59 I N -0.366 120.184 120.570 -0.033 0.000 2.502 59 I HA -0.335 3.835 4.170 -0.000 0.000 0.258 59 I C 2.423 178.522 176.117 -0.030 0.000 1.172 59 I CA 1.524 62.797 61.300 -0.046 0.000 1.430 59 I CB -0.200 37.767 38.000 -0.054 0.000 1.086 59 I HN 0.484 nan 8.210 nan 0.000 0.440 60 Q N 0.529 120.318 119.800 -0.019 0.000 2.046 60 Q HA -0.225 4.115 4.340 -0.000 0.000 0.200 60 Q C 2.157 178.152 176.000 -0.008 0.000 0.975 60 Q CA 1.667 57.463 55.803 -0.013 0.000 0.836 60 Q CB -0.041 28.693 28.738 -0.007 0.000 0.896 60 Q HN 0.563 nan 8.270 nan 0.000 0.428 61 K N 0.586 120.985 120.400 -0.001 0.000 2.001 61 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 61 K C 2.210 178.809 176.600 -0.001 0.000 1.048 61 K CA 1.103 57.393 56.287 0.005 0.000 0.932 61 K CB -0.291 32.221 32.500 0.020 0.000 0.715 61 K HN 0.105 nan 8.250 nan 0.000 0.437 62 A N 1.553 124.368 122.820 -0.008 0.000 1.927 62 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 62 A C 2.206 179.781 177.584 -0.015 0.000 1.185 62 A CA 1.964 53.994 52.037 -0.012 0.000 0.639 62 A CB -0.515 18.457 19.000 -0.046 0.000 0.820 62 A HN 0.209 nan 8.150 nan 0.000 0.451 63 M N -0.571 119.019 119.600 -0.017 0.000 2.059 63 M HA -0.140 4.340 4.480 -0.000 0.000 0.259 63 M C 1.986 178.275 176.300 -0.019 0.000 1.072 63 M CA 2.362 57.653 55.300 -0.015 0.000 1.117 63 M CB -0.575 32.017 32.600 -0.015 0.000 1.320 63 M HN 0.590 nan 8.290 nan 0.000 0.408 64 E N 0.216 120.406 120.200 -0.017 0.000 2.033 64 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 64 E C 1.710 178.292 176.600 -0.029 0.000 1.011 64 E CA 2.026 58.415 56.400 -0.018 0.000 0.815 64 E CB -0.301 29.392 29.700 -0.013 0.000 0.755 64 E HN 0.305 nan 8.360 nan 0.000 0.451 65 K N 0.268 120.649 120.400 -0.033 0.000 2.211 65 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 65 K C 2.037 178.582 176.600 -0.091 0.000 1.047 65 K CA 1.140 57.393 56.287 -0.056 0.000 0.935 65 K CB -0.517 31.955 32.500 -0.048 0.000 0.728 65 K HN 0.329 nan 8.250 nan 0.000 0.452 66 A N 1.712 124.489 122.820 -0.072 0.000 1.872 66 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 66 A C 2.232 179.781 177.584 -0.058 0.000 1.187 66 A CA 0.853 52.843 52.037 -0.078 0.000 0.614 66 A CB -0.323 18.659 19.000 -0.029 0.000 0.826 66 A HN 0.216 nan 8.150 nan 0.000 0.442 67 R N -0.881 119.597 120.500 -0.038 0.000 2.103 67 R HA -0.072 4.268 4.340 -0.000 0.000 0.242 67 R C 0.925 177.205 176.300 -0.034 0.000 1.142 67 R CA 0.863 56.946 56.100 -0.028 0.000 0.960 67 R CB -0.283 30.005 30.300 -0.020 0.000 0.858 67 R HN 0.233 nan 8.270 nan 0.000 0.439 68 R N 1.047 121.521 120.500 -0.044 0.000 2.583 68 R HA 0.087 4.427 4.340 -0.000 0.000 0.268 68 R C 0.008 176.269 176.300 -0.066 0.000 1.101 68 R CA -0.192 55.881 56.100 -0.045 0.000 1.180 68 R CB 0.139 30.414 30.300 -0.041 0.000 1.128 68 R HN 0.333 nan 8.270 nan 0.000 0.568 69 N N 0.258 118.924 118.700 -0.057 0.000 2.738 69 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 69 N C -0.027 175.442 175.510 -0.067 0.000 1.047 69 N CA 0.244 53.252 53.050 -0.069 0.000 0.707 69 N CB -0.543 37.879 38.487 -0.109 0.000 0.937 69 N HN 0.410 nan 8.380 nan 0.000 0.545 70 M N 0.026 119.603 119.600 -0.038 0.000 2.014 70 M HA 0.558 5.038 4.480 -0.000 0.000 0.182 70 M C 0.597 176.896 176.300 -0.001 0.000 1.082 70 M CA 0.067 55.356 55.300 -0.019 0.000 1.340 70 M CB 0.453 33.046 32.600 -0.011 0.000 1.026 70 M HN 0.256 nan 8.290 nan 0.000 0.680 71 I N -1.105 119.471 120.570 0.010 0.000 3.149 71 I HA 0.288 4.458 4.170 -0.000 0.000 0.310 71 I C -1.902 174.221 176.117 0.010 0.000 1.343 71 I CA -0.501 60.809 61.300 0.016 0.000 0.955 71 I CB 2.547 40.565 38.000 0.030 0.000 1.309 71 I HN 0.720 nan 8.210 nan 0.000 0.478 72 N N 3.438 122.144 118.700 0.010 0.000 2.504 72 N HA 0.550 5.290 4.740 -0.000 0.000 0.280 72 N C -1.537 173.976 175.510 0.006 0.000 1.052 72 N CA -0.502 52.552 53.050 0.006 0.000 0.887 72 N CB 1.796 40.287 38.487 0.006 0.000 1.323 72 N HN 0.275 nan 8.380 nan 0.000 0.509 73 V N 1.609 121.523 119.914 -0.001 0.000 2.997 73 V HA 0.504 4.624 4.120 -0.000 0.000 0.311 73 V C 0.787 176.880 176.094 -0.002 0.000 1.066 73 V CA -0.659 61.639 62.300 -0.003 0.000 1.039 73 V CB 1.519 33.331 31.823 -0.018 0.000 1.081 73 V HN 0.779 nan 8.190 nan 0.000 0.467 74 A N 3.408 126.231 122.820 0.004 0.000 3.258 74 A HA 0.490 4.810 4.320 -0.000 0.000 0.275 74 A C 0.094 177.680 177.584 0.003 0.000 1.452 74 A CA -0.301 51.742 52.037 0.010 0.000 1.120 74 A CB -0.863 18.152 19.000 0.026 0.000 1.107 74 A HN 0.737 nan 8.150 nan 0.000 0.651 75 L N 1.226 122.441 121.223 -0.013 0.000 2.562 75 L HA -0.015 4.325 4.340 -0.000 0.000 0.271 75 L C 1.529 178.394 176.870 -0.008 0.000 1.167 75 L CA -0.381 54.444 54.840 -0.025 0.000 0.917 75 L CB 0.085 42.112 42.059 -0.052 0.000 1.187 75 L HN 0.739 nan 8.230 nan 0.000 0.482 76 N N 3.540 122.240 118.700 -0.000 0.000 2.093 76 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 76 N C 0.742 176.262 175.510 0.016 0.000 1.080 76 N CA 1.076 54.133 53.050 0.012 0.000 0.891 76 N CB 0.093 38.591 38.487 0.018 0.000 1.050 76 N HN 0.564 nan 8.380 nan 0.000 0.444 77 N N 0.097 118.811 118.700 0.023 0.000 3.301 77 N HA 0.166 4.906 4.740 -0.000 0.000 0.289 77 N C -0.133 175.418 175.510 0.069 0.000 1.343 77 N CA 0.566 53.642 53.050 0.042 0.000 1.136 77 N CB -0.386 38.123 38.487 0.037 0.000 1.402 77 N HN 0.695 nan 8.380 nan 0.000 0.516 78 G N 0.712 109.547 108.800 0.057 0.000 2.166 78 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 78 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 78 G C 0.324 175.183 174.900 -0.068 0.000 0.986 78 G CA 1.086 46.205 45.100 0.032 0.000 0.683 78 G HN 0.648 nan 8.290 nan 0.000 0.527 79 T N -1.425 113.105 114.554 -0.039 0.000 2.647 79 T HA 0.653 5.003 4.350 -0.000 0.000 0.295 79 T C 0.006 174.673 174.700 -0.055 0.000 1.126 79 T CA -0.472 61.597 62.100 -0.052 0.000 1.040 79 T CB 0.782 69.637 68.868 -0.021 0.000 1.472 79 T HN 0.596 nan 8.240 nan 0.000 0.500 80 L N 2.326 123.508 121.223 -0.069 0.000 2.417 80 L HA 0.323 4.663 4.340 -0.000 0.000 0.268 80 L C 1.313 178.164 176.870 -0.031 0.000 1.158 80 L CA -0.638 54.154 54.840 -0.080 0.000 0.819 80 L CB 0.833 42.803 42.059 -0.148 0.000 1.112 80 L HN 0.718 nan 8.230 nan 0.000 0.458 81 Q N 0.887 120.693 119.800 0.011 0.000 2.435 81 Q HA 0.044 4.384 4.340 -0.000 0.000 0.207 81 Q C 0.037 176.144 176.000 0.179 0.000 0.956 81 Q CA 0.834 56.692 55.803 0.091 0.000 0.917 81 Q CB -0.259 28.557 28.738 0.129 0.000 0.997 81 Q HN 0.726 nan 8.270 nan 0.000 0.497 82 H N -3.767 115.295 119.070 -0.013 0.000 2.951 82 H HA 0.205 4.761 4.556 -0.000 0.000 0.292 82 H C -3.308 172.006 175.328 -0.023 0.000 1.412 82 H CA -1.678 54.366 56.048 -0.006 0.000 1.206 82 H CB 0.473 30.242 29.762 0.012 0.000 1.862 82 H HN -0.147 nan 8.280 nan 0.000 0.502 83 P HA 0.091 nan 4.420 nan 0.000 0.267 83 P C 0.284 177.455 177.300 -0.215 0.000 1.328 83 P CA 0.069 63.052 63.100 -0.196 0.000 0.990 83 P CB 0.673 32.382 31.700 0.014 0.000 1.168 84 V N 4.207 123.875 119.914 -0.409 0.000 3.403 84 V HA 0.382 4.502 4.120 -0.000 0.000 0.305 84 V C 0.189 176.292 176.094 0.014 0.000 1.060 84 V CA -0.356 61.813 62.300 -0.219 0.000 1.053 84 V CB 1.072 32.741 31.823 -0.257 0.000 1.198 84 V HN 0.501 nan 8.190 nan 0.000 0.447 85 K N 1.049 121.525 120.400 0.127 0.000 2.616 85 K HA 0.592 4.912 4.320 -0.000 0.000 0.255 85 K C -0.767 175.921 176.600 0.147 0.000 0.995 85 K CA -0.032 56.400 56.287 0.242 0.000 0.860 85 K CB 1.250 33.985 32.500 0.393 0.000 1.264 85 K HN 0.985 nan 8.250 nan 0.000 0.451 86 G N 1.505 110.375 108.800 0.118 0.000 2.574 86 G HA2 0.756 4.716 3.960 -0.000 0.000 0.299 86 G HA3 0.756 4.716 3.960 -0.000 0.000 0.299 86 G C -1.175 173.783 174.900 0.097 0.000 1.298 86 G CA -0.641 44.514 45.100 0.091 0.000 0.952 86 G HN 0.572 nan 8.290 nan 0.000 0.477 87 V N -1.844 118.127 119.914 0.095 0.000 3.147 87 V HA 0.864 4.983 4.120 -0.000 0.000 0.306 87 V C -1.383 174.792 176.094 0.136 0.000 1.209 87 V CA -1.031 61.330 62.300 0.101 0.000 1.023 87 V CB 2.081 33.953 31.823 0.083 0.000 1.059 87 V HN 1.183 nan 8.190 nan 0.000 0.435 88 H N 0.808 119.885 119.070 0.011 0.000 3.129 88 H HA 0.456 5.012 4.556 -0.000 0.000 0.342 88 H C 0.138 175.465 175.328 -0.002 0.000 1.092 88 H CA 0.896 56.945 56.048 0.002 0.000 1.310 88 H CB 2.183 31.938 29.762 -0.012 0.000 1.932 88 H HN 1.213 nan 8.280 nan 0.000 0.507 89 T N 3.011 117.412 114.554 -0.256 0.000 14.053 89 T HA -0.258 4.092 4.350 -0.000 0.000 0.419 89 T C 1.143 175.831 174.700 -0.019 0.000 1.441 89 T CA 1.984 64.026 62.100 -0.096 0.000 2.336 89 T CB -1.550 67.371 68.868 0.088 0.000 2.764 89 T HN 0.821 nan 8.240 nan 0.000 0.321 90 G N 0.773 109.590 108.800 0.028 0.000 3.453 90 G HA2 0.457 4.417 3.960 -0.000 0.000 0.263 90 G HA3 0.457 4.417 3.960 -0.000 0.000 0.263 90 G C 0.017 174.947 174.900 0.049 0.000 1.060 90 G CA 0.992 46.109 45.100 0.029 0.000 0.793 90 G HN 0.806 nan 8.290 nan 0.000 0.532 91 S N 0.710 116.448 115.700 0.064 0.000 2.438 91 S HA 0.553 5.023 4.470 -0.000 0.000 0.293 91 S C -0.210 174.442 174.600 0.086 0.000 1.141 91 S CA -0.708 57.533 58.200 0.069 0.000 1.080 91 S CB 0.765 63.998 63.200 0.055 0.000 0.978 91 S HN 0.146 nan 8.310 nan 0.000 0.479 92 R N 4.425 124.994 120.500 0.115 0.000 2.239 92 R HA 0.450 4.790 4.340 -0.000 0.000 0.332 92 R C -1.414 174.986 176.300 0.167 0.000 0.988 92 R CA -0.318 55.884 56.100 0.170 0.000 0.859 92 R CB 1.048 31.491 30.300 0.239 0.000 1.148 92 R HN 0.521 nan 8.270 nan 0.000 0.482 93 V N 5.180 125.168 119.914 0.123 0.000 2.555 93 V HA 0.491 4.611 4.120 -0.000 0.000 0.302 93 V C -0.532 175.661 176.094 0.165 0.000 1.038 93 V CA -0.926 61.410 62.300 0.061 0.000 0.887 93 V CB 2.128 33.952 31.823 0.002 0.000 0.991 93 V HN 0.568 nan 8.190 nan 0.000 0.434 94 F N 5.581 125.494 119.950 -0.061 0.000 2.460 94 F HA 0.726 5.253 4.527 -0.000 0.000 0.341 94 F C -0.311 175.457 175.800 -0.053 0.000 1.130 94 F CA -0.674 57.320 58.000 -0.009 0.000 0.962 94 F CB 1.352 40.402 39.000 0.084 0.000 1.171 94 F HN 0.390 nan 8.300 nan 0.000 0.436 95 M N 5.813 125.071 119.600 -0.569 0.000 2.404 95 M HA 0.414 4.894 4.480 -0.000 0.000 0.338 95 M C -1.015 174.813 176.300 -0.786 0.000 1.150 95 M CA -0.625 54.346 55.300 -0.549 0.000 1.016 95 M CB 2.110 34.531 32.600 -0.298 0.000 1.672 95 M HN 0.615 nan 8.290 nan 0.000 0.448 96 Q N 3.871 123.340 119.800 -0.553 0.000 2.289 96 Q HA 0.519 4.859 4.340 -0.000 0.000 0.270 96 Q C -2.697 173.174 176.000 -0.215 0.000 1.038 96 Q CA -1.801 53.755 55.803 -0.411 0.000 0.812 96 Q CB 3.292 31.805 28.738 -0.375 0.000 1.300 96 Q HN 0.290 nan 8.270 nan 0.000 0.427 97 P HA 0.282 nan 4.420 nan 0.000 0.275 97 P C -1.475 175.795 177.300 -0.051 0.000 1.228 97 P CA -0.050 62.997 63.100 -0.089 0.000 0.786 97 P CB 1.412 33.073 31.700 -0.065 0.000 0.927 98 A N 2.293 125.093 122.820 -0.034 0.000 2.454 98 A HA 0.584 4.904 4.320 -0.000 0.000 0.302 98 A C 0.097 177.681 177.584 -0.001 0.000 1.079 98 A CA -0.591 51.437 52.037 -0.015 0.000 0.731 98 A CB 0.954 19.944 19.000 -0.016 0.000 1.299 98 A HN 0.461 nan 8.150 nan 0.000 0.413 99 S N 0.557 116.260 115.700 0.005 0.000 2.580 99 S HA 0.119 4.589 4.470 -0.000 0.000 0.266 99 S C 0.210 174.817 174.600 0.011 0.000 1.354 99 S CA -0.181 58.025 58.200 0.009 0.000 1.008 99 S CB 0.120 63.325 63.200 0.009 0.000 0.898 99 S HN 0.668 nan 8.310 nan 0.000 0.555 100 E N 0.293 120.501 120.200 0.013 0.000 2.465 100 E HA 0.302 4.652 4.350 -0.000 0.000 0.260 100 E C 1.087 177.690 176.600 0.005 0.000 0.980 100 E CA 0.584 56.991 56.400 0.012 0.000 0.927 100 E CB 0.195 29.899 29.700 0.007 0.000 0.934 100 E HN 0.885 nan 8.360 nan 0.000 0.459 101 G N 2.879 111.681 108.800 0.003 0.000 2.617 101 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.197 101 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.197 101 G C 0.222 175.123 174.900 0.001 0.000 1.017 101 G CA -0.176 44.924 45.100 -0.001 0.000 0.713 101 G HN 0.499 nan 8.290 nan 0.000 0.481 102 T N 2.365 116.922 114.554 0.005 0.000 2.723 102 T HA 0.582 4.932 4.350 -0.000 0.000 0.297 102 T C 1.080 175.785 174.700 0.008 0.000 0.925 102 T CA 0.280 62.382 62.100 0.003 0.000 1.030 102 T CB 1.533 70.401 68.868 -0.000 0.000 0.905 102 T HN 0.989 nan 8.240 nan 0.000 0.502 103 G N 2.107 110.911 108.800 0.006 0.000 2.712 103 G HA2 0.303 4.263 3.960 -0.000 0.000 0.258 103 G HA3 0.303 4.263 3.960 -0.000 0.000 0.258 103 G C 0.104 175.008 174.900 0.006 0.000 1.241 103 G CA -0.856 44.251 45.100 0.012 0.000 0.923 103 G HN 0.934 nan 8.290 nan 0.000 0.548 104 I N 0.416 120.991 120.570 0.008 0.000 2.574 104 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 104 I C -0.057 176.047 176.117 -0.021 0.000 1.131 104 I CA -0.183 61.111 61.300 -0.010 0.000 1.352 104 I CB -0.204 37.791 38.000 -0.008 0.000 1.431 104 I HN 0.162 nan 8.210 nan 0.000 0.543 105 I N 9.016 129.567 120.570 -0.031 0.000 2.269 105 I HA 0.434 4.604 4.170 -0.000 0.000 0.293 105 I C 0.259 176.346 176.117 -0.050 0.000 1.106 105 I CA 0.028 61.307 61.300 -0.035 0.000 1.248 105 I CB 0.094 38.074 38.000 -0.033 0.000 1.444 105 I HN 0.674 nan 8.210 nan 0.000 0.497 106 A N 4.238 127.031 122.820 -0.045 0.000 2.604 106 A HA 0.733 5.053 4.320 -0.000 0.000 0.295 106 A C 0.298 177.857 177.584 -0.043 0.000 1.067 106 A CA -0.221 51.784 52.037 -0.054 0.000 0.683 106 A CB 0.795 19.759 19.000 -0.060 0.000 1.281 106 A HN 0.612 nan 8.150 nan 0.000 0.407 107 G N 0.511 109.282 108.800 -0.048 0.000 2.632 107 G HA2 0.344 4.304 3.960 -0.000 0.000 0.183 107 G HA3 0.344 4.304 3.960 -0.000 0.000 0.183 107 G C 1.053 175.935 174.900 -0.030 0.000 1.592 107 G CA 1.395 46.473 45.100 -0.036 0.000 0.880 107 G HN 1.560 nan 8.290 nan 0.000 0.399 108 G N -0.488 108.294 108.800 -0.029 0.000 2.651 108 G HA2 0.350 4.310 3.960 -0.000 0.000 0.226 108 G HA3 0.350 4.310 3.960 -0.000 0.000 0.226 108 G C 1.987 176.870 174.900 -0.028 0.000 1.542 108 G CA 1.341 46.427 45.100 -0.024 0.000 0.868 108 G HN 0.801 nan 8.290 nan 0.000 0.588 109 A N 0.945 123.746 122.820 -0.032 0.000 1.859 109 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 109 A C 2.483 180.037 177.584 -0.050 0.000 1.198 109 A CA 3.418 55.430 52.037 -0.042 0.000 0.629 109 A CB -0.698 18.268 19.000 -0.055 0.000 0.830 109 A HN 0.427 nan 8.150 nan 0.000 0.446 110 M N -0.141 119.424 119.600 -0.058 0.000 2.106 110 M HA -0.123 4.357 4.480 -0.000 0.000 0.259 110 M C 2.025 178.293 176.300 -0.055 0.000 1.068 110 M CA 2.191 57.453 55.300 -0.064 0.000 1.100 110 M CB -1.032 31.525 32.600 -0.073 0.000 1.351 110 M HN 0.507 nan 8.290 nan 0.000 0.404 111 R N 0.674 121.146 120.500 -0.046 0.000 2.083 111 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 111 R C 2.184 178.467 176.300 -0.030 0.000 1.137 111 R CA 1.831 57.908 56.100 -0.037 0.000 0.951 111 R CB -0.465 29.817 30.300 -0.030 0.000 0.851 111 R HN 0.444 nan 8.270 nan 0.000 0.434 112 A N 0.992 123.796 122.820 -0.025 0.000 1.845 112 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 112 A C 2.361 179.935 177.584 -0.015 0.000 1.195 112 A CA 1.850 53.878 52.037 -0.016 0.000 0.616 112 A CB -1.110 17.884 19.000 -0.011 0.000 0.832 112 A HN 0.391 nan 8.150 nan 0.000 0.443 113 V N -1.426 118.477 119.914 -0.020 0.000 2.527 113 V HA -0.256 3.864 4.120 -0.000 0.000 0.255 113 V C 2.132 178.210 176.094 -0.026 0.000 1.081 113 V CA 2.326 64.617 62.300 -0.014 0.000 1.092 113 V CB -0.923 30.884 31.823 -0.026 0.000 0.673 113 V HN 0.459 nan 8.190 nan 0.000 0.470 114 L N -0.293 120.906 121.223 -0.040 0.000 2.202 114 L HA 0.101 4.441 4.340 -0.000 0.000 0.205 114 L C 2.525 179.362 176.870 -0.055 0.000 1.083 114 L CA 1.088 55.894 54.840 -0.057 0.000 0.790 114 L CB -0.593 41.426 42.059 -0.066 0.000 0.942 114 L HN 0.303 nan 8.230 nan 0.000 0.452 115 E N 0.333 120.514 120.200 -0.032 0.000 2.482 115 E HA -0.083 4.267 4.350 -0.000 0.000 0.200 115 E C 1.179 177.772 176.600 -0.011 0.000 1.147 115 E CA 0.616 57.007 56.400 -0.015 0.000 0.912 115 E CB 0.193 29.892 29.700 -0.002 0.000 0.938 115 E HN 0.516 nan 8.360 nan 0.000 0.519 116 V N -5.737 114.164 119.914 -0.023 0.000 3.309 116 V HA 0.355 4.475 4.120 -0.000 0.000 0.268 116 V C 1.645 177.723 176.094 -0.026 0.000 1.631 116 V CA 0.342 62.634 62.300 -0.014 0.000 1.018 116 V CB 0.432 32.255 31.823 -0.001 0.000 0.841 116 V HN 0.108 nan 8.190 nan 0.000 0.418 117 A N 1.083 123.876 122.820 -0.045 0.000 2.072 117 A HA 0.535 4.855 4.320 -0.000 0.000 0.216 117 A C 2.005 179.537 177.584 -0.086 0.000 1.156 117 A CA 1.389 53.395 52.037 -0.053 0.000 0.701 117 A CB -0.508 18.459 19.000 -0.054 0.000 0.816 117 A HN 1.959 nan 8.150 nan 0.000 0.458 118 G N -1.572 107.145 108.800 -0.139 0.000 2.141 118 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.164 118 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.164 118 G C -0.101 174.513 174.900 -0.477 0.000 1.009 118 G CA -0.159 44.797 45.100 -0.241 0.000 0.677 118 G HN 0.810 nan 8.290 nan 0.000 0.508 119 V N 0.843 120.525 119.914 -0.386 0.000 2.567 119 V HA 0.627 4.747 4.120 -0.000 0.000 0.289 119 V C 1.005 176.851 176.094 -0.413 0.000 1.049 119 V CA -0.466 61.623 62.300 -0.351 0.000 0.969 119 V CB 1.512 33.234 31.823 -0.169 0.000 0.995 119 V HN 0.337 nan 8.190 nan 0.000 0.471 120 H N 2.002 121.057 119.070 -0.025 0.000 3.266 120 H HA 0.284 4.840 4.556 -0.000 0.000 0.246 120 H C -0.252 175.061 175.328 -0.026 0.000 0.998 120 H CA -0.033 56.001 56.048 -0.022 0.000 1.152 120 H CB 0.778 30.530 29.762 -0.017 0.000 1.466 120 H HN 0.636 nan 8.280 nan 0.000 0.481 121 N N 0.974 119.712 118.700 0.063 0.000 2.558 121 N HA 0.426 5.166 4.740 -0.000 0.000 0.285 121 N C -0.863 174.633 175.510 -0.024 0.000 1.112 121 N CA -0.354 52.709 53.050 0.022 0.000 0.857 121 N CB 3.012 41.517 38.487 0.029 0.000 1.376 121 N HN -0.046 nan 8.380 nan 0.000 0.526 122 V N -1.314 118.577 119.914 -0.039 0.000 3.156 122 V HA 0.778 4.898 4.120 -0.000 0.000 0.306 122 V C -1.782 174.269 176.094 -0.073 0.000 1.468 122 V CA -1.271 60.984 62.300 -0.074 0.000 1.047 122 V CB 1.908 33.672 31.823 -0.098 0.000 1.078 122 V HN 0.281 nan 8.190 nan 0.000 0.468 123 L N -1.469 119.691 121.223 -0.105 0.000 2.740 123 L HA 0.981 5.321 4.340 -0.000 0.000 0.250 123 L C -0.349 176.443 176.870 -0.131 0.000 0.997 123 L CA 0.068 54.853 54.840 -0.091 0.000 0.968 123 L CB 0.234 42.258 42.059 -0.057 0.000 1.248 123 L HN 1.267 nan 8.230 nan 0.000 0.476 124 A N 1.624 124.365 122.820 -0.132 0.000 2.420 124 A HA 1.042 5.362 4.320 -0.000 0.000 0.291 124 A C -0.345 177.154 177.584 -0.142 0.000 1.228 124 A CA -0.430 51.513 52.037 -0.156 0.000 0.933 124 A CB 1.565 20.472 19.000 -0.155 0.000 1.428 124 A HN 0.734 nan 8.150 nan 0.000 0.493 125 K N -1.824 118.456 120.400 -0.199 0.000 2.569 125 K HA 0.574 4.894 4.320 -0.000 0.000 0.259 125 K C -1.392 174.976 176.600 -0.386 0.000 0.932 125 K CA 0.387 56.488 56.287 -0.311 0.000 0.833 125 K CB 1.425 33.645 32.500 -0.466 0.000 1.340 125 K HN 1.188 nan 8.250 nan 0.000 0.429 126 A N 4.824 127.488 122.820 -0.260 0.000 2.621 126 A HA 0.370 4.690 4.320 -0.000 0.000 0.329 126 A C -0.130 177.394 177.584 -0.100 0.000 1.458 126 A CA -0.485 51.460 52.037 -0.153 0.000 1.052 126 A CB -0.640 18.318 19.000 -0.070 0.000 1.142 126 A HN 0.786 nan 8.150 nan 0.000 0.523 127 Y N 2.669 122.990 120.300 0.035 0.000 2.092 127 Y HA -0.062 4.488 4.550 -0.000 0.000 0.282 127 Y C 2.290 178.200 175.900 0.017 0.000 1.126 127 Y CA 1.007 59.122 58.100 0.025 0.000 1.111 127 Y CB -0.256 38.219 38.460 0.024 0.000 0.987 127 Y HN 0.648 nan 8.280 nan 0.000 0.489 128 G N 0.161 109.078 108.800 0.196 0.000 2.394 128 G HA2 0.033 3.993 3.960 -0.000 0.000 0.256 128 G HA3 0.033 3.993 3.960 -0.000 0.000 0.256 128 G C -0.185 174.759 174.900 0.072 0.000 1.504 128 G CA 0.046 45.211 45.100 0.108 0.000 1.051 128 G HN 0.334 nan 8.290 nan 0.000 0.550 129 S N -0.991 114.740 115.700 0.052 0.000 2.552 129 S HA 0.182 4.652 4.470 -0.000 0.000 0.289 129 S C 1.149 175.767 174.600 0.030 0.000 1.304 129 S CA 0.480 58.702 58.200 0.038 0.000 1.063 129 S CB 1.014 64.234 63.200 0.033 0.000 0.848 129 S HN 1.031 nan 8.310 nan 0.000 0.499 130 T N -1.072 113.497 114.554 0.024 0.000 3.317 130 T HA 0.087 4.437 4.350 -0.000 0.000 0.250 130 T C 0.347 175.053 174.700 0.010 0.000 1.106 130 T CA -0.266 61.842 62.100 0.013 0.000 0.986 130 T CB -0.962 67.913 68.868 0.012 0.000 1.010 130 T HN 0.716 nan 8.240 nan 0.000 0.560 131 N N 3.488 122.197 118.700 0.016 0.000 2.411 131 N HA 0.061 4.801 4.740 -0.000 0.000 0.265 131 N C -0.832 174.681 175.510 0.004 0.000 1.266 131 N CA -1.550 51.511 53.050 0.018 0.000 0.889 131 N CB 0.944 39.444 38.487 0.023 0.000 1.069 131 N HN 0.050 nan 8.380 nan 0.000 0.476 132 P HA -0.163 nan 4.420 nan 0.000 0.217 132 P C 1.238 178.527 177.300 -0.019 0.000 1.150 132 P CA 1.325 64.424 63.100 -0.002 0.000 0.832 132 P CB 0.116 31.829 31.700 0.022 0.000 0.787 133 I N -0.530 120.055 120.570 0.025 0.000 2.530 133 I HA -0.209 3.961 4.170 -0.000 0.000 0.257 133 I C 1.917 177.955 176.117 -0.131 0.000 1.179 133 I CA 1.254 62.560 61.300 0.011 0.000 1.440 133 I CB -0.625 37.407 38.000 0.052 0.000 1.087 133 I HN -0.001 nan 8.210 nan 0.000 0.440 134 N N 0.012 118.654 118.700 -0.096 0.000 2.571 134 N HA -0.028 4.712 4.740 -0.000 0.000 0.195 134 N C 1.903 177.334 175.510 -0.132 0.000 1.040 134 N CA 1.257 54.238 53.050 -0.114 0.000 0.890 134 N CB -0.455 38.046 38.487 0.023 0.000 1.233 134 N HN 0.248 nan 8.380 nan 0.000 0.435 135 V N -0.256 119.610 119.914 -0.080 0.000 2.828 135 V HA -0.083 4.037 4.120 -0.000 0.000 0.260 135 V C 2.056 178.074 176.094 -0.126 0.000 1.101 135 V CA 1.300 63.555 62.300 -0.074 0.000 1.123 135 V CB -1.056 30.738 31.823 -0.049 0.000 0.704 135 V HN 0.080 nan 8.190 nan 0.000 0.493 136 V N 2.316 122.113 119.914 -0.195 0.000 2.453 136 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 136 V C 2.900 178.780 176.094 -0.357 0.000 1.048 136 V CA 2.291 64.436 62.300 -0.258 0.000 1.049 136 V CB -0.386 31.246 31.823 -0.318 0.000 0.672 136 V HN 0.788 nan 8.190 nan 0.000 0.457 137 R N 0.290 120.507 120.500 -0.472 0.000 2.223 137 R HA 0.275 4.615 4.340 -0.000 0.000 0.198 137 R C 2.149 178.324 176.300 -0.208 0.000 0.984 137 R CA 1.018 56.851 56.100 -0.445 0.000 1.018 137 R CB -0.659 29.244 30.300 -0.660 0.000 0.945 137 R HN 0.416 nan 8.270 nan 0.000 0.479 138 A N 1.938 124.673 122.820 -0.142 0.000 2.019 138 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 138 A C 2.109 179.679 177.584 -0.024 0.000 1.164 138 A CA 1.792 53.818 52.037 -0.018 0.000 0.644 138 A CB -0.643 18.368 19.000 0.017 0.000 0.805 138 A HN 0.554 nan 8.150 nan 0.000 0.449 139 T N -1.488 113.027 114.554 -0.065 0.000 2.894 139 T HA 0.088 4.438 4.350 -0.000 0.000 0.258 139 T C 1.840 176.513 174.700 -0.045 0.000 1.043 139 T CA 1.030 63.095 62.100 -0.058 0.000 1.141 139 T CB -0.440 68.384 68.868 -0.075 0.000 0.873 139 T HN 0.316 nan 8.240 nan 0.000 0.449 140 I N 2.049 122.590 120.570 -0.048 0.000 2.226 140 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 140 I C 2.109 178.234 176.117 0.013 0.000 1.100 140 I CA 1.439 62.736 61.300 -0.005 0.000 1.374 140 I CB -0.408 37.613 38.000 0.034 0.000 1.057 140 I HN 0.134 nan 8.210 nan 0.000 0.413 141 D N 0.830 121.238 120.400 0.013 0.000 2.219 141 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 141 D C 2.138 178.458 176.300 0.034 0.000 0.970 141 D CA 1.266 55.290 54.000 0.040 0.000 0.851 141 D CB -0.419 40.420 40.800 0.065 0.000 0.943 141 D HN 0.388 nan 8.370 nan 0.000 0.488 142 G N 0.738 109.547 108.800 0.015 0.000 2.414 142 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 142 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 142 G C 1.681 176.574 174.900 -0.012 0.000 1.188 142 G CA 0.405 45.508 45.100 0.005 0.000 0.783 142 G HN 0.266 nan 8.290 nan 0.000 0.537 143 L N 0.365 121.574 121.223 -0.024 0.000 2.083 143 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 143 L C 2.607 179.479 176.870 0.003 0.000 1.083 143 L CA 1.487 56.311 54.840 -0.027 0.000 0.752 143 L CB -0.485 41.557 42.059 -0.029 0.000 0.899 143 L HN 0.278 nan 8.230 nan 0.000 0.433 144 E N 0.343 120.553 120.200 0.017 0.000 2.331 144 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 144 E C 1.441 178.064 176.600 0.039 0.000 1.008 144 E CA 1.029 57.448 56.400 0.030 0.000 0.843 144 E CB 0.135 29.859 29.700 0.040 0.000 0.761 144 E HN 0.484 nan 8.360 nan 0.000 0.507 145 N N -0.507 118.219 118.700 0.043 0.000 2.414 145 N HA 0.103 4.843 4.740 -0.000 0.000 0.177 145 N C -0.132 175.434 175.510 0.093 0.000 1.062 145 N CA 0.065 53.154 53.050 0.064 0.000 0.890 145 N CB 0.160 38.690 38.487 0.071 0.000 1.070 145 N HN 0.060 nan 8.380 nan 0.000 0.454 146 M N 1.750 121.394 119.600 0.073 0.000 2.508 146 M HA -0.134 4.346 4.480 -0.000 0.000 0.447 146 M C -0.668 175.740 176.300 0.180 0.000 1.654 146 M CA 0.831 56.204 55.300 0.121 0.000 0.944 146 M CB -0.561 32.048 32.600 0.016 0.000 2.088 146 M HN 0.113 nan 8.290 nan 0.000 0.506 147 N N 2.355 121.232 118.700 0.295 0.000 2.415 147 N HA 0.155 4.895 4.740 -0.000 0.000 0.250 147 N C -0.114 175.448 175.510 0.087 0.000 1.127 147 N CA -0.633 52.484 53.050 0.111 0.000 0.945 147 N CB 0.670 39.158 38.487 0.001 0.000 1.196 147 N HN 0.606 nan 8.380 nan 0.000 0.499 148 S N 2.607 118.348 115.700 0.068 0.000 2.568 148 S HA 0.122 4.592 4.470 -0.000 0.000 0.282 148 S C -1.176 173.436 174.600 0.021 0.000 1.338 148 S CA -1.099 57.133 58.200 0.053 0.000 1.045 148 S CB 0.933 64.155 63.200 0.037 0.000 0.873 148 S HN 0.430 nan 8.310 nan 0.000 0.516 149 P HA 0.010 nan 4.420 nan 0.000 0.231 149 P C 0.037 177.338 177.300 0.001 0.000 1.158 149 P CA 0.870 63.971 63.100 0.001 0.000 0.763 149 P CB 0.097 31.803 31.700 0.010 0.000 0.805 150 E N 0.036 120.241 120.200 0.007 0.000 2.280 150 E HA 0.196 4.546 4.350 -0.000 0.000 0.261 150 E C 1.397 178.000 176.600 0.004 0.000 1.088 150 E CA -0.602 55.802 56.400 0.006 0.000 0.915 150 E CB 0.382 30.088 29.700 0.009 0.000 1.141 150 E HN -0.072 nan 8.360 nan 0.000 0.433 151 M N -0.316 119.286 119.600 0.004 0.000 2.834 151 M HA -0.298 4.182 4.480 -0.000 0.000 0.157 151 M C 0.486 176.786 176.300 0.000 0.000 0.683 151 M CA 1.792 57.094 55.300 0.003 0.000 0.601 151 M CB -2.058 30.546 32.600 0.006 0.000 2.196 151 M HN 0.273 nan 8.290 nan 0.000 0.264 152 V N 1.677 121.589 119.914 -0.003 0.000 2.392 152 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 152 V C 2.947 179.038 176.094 -0.006 0.000 1.059 152 V CA 2.893 65.189 62.300 -0.008 0.000 1.051 152 V CB -1.596 30.217 31.823 -0.017 0.000 0.658 152 V HN 0.770 nan 8.190 nan 0.000 0.455 153 A N -0.213 122.604 122.820 -0.004 0.000 1.972 153 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 153 A C 2.319 179.902 177.584 -0.001 0.000 1.169 153 A CA 1.967 54.002 52.037 -0.003 0.000 0.635 153 A CB -0.473 18.526 19.000 -0.001 0.000 0.810 153 A HN 0.587 nan 8.150 nan 0.000 0.446 154 A N -0.757 122.063 122.820 -0.000 0.000 2.044 154 A HA 0.088 4.408 4.320 -0.000 0.000 0.213 154 A C 1.988 179.572 177.584 0.000 0.000 1.169 154 A CA 1.231 53.269 52.037 0.001 0.000 0.724 154 A CB -0.278 18.723 19.000 0.002 0.000 0.840 154 A HN 0.455 nan 8.150 nan 0.000 0.463 155 K N 0.243 120.643 120.400 -0.000 0.000 2.280 155 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 155 K C 0.382 176.981 176.600 -0.001 0.000 1.047 155 K CA 1.412 57.699 56.287 -0.000 0.000 0.942 155 K CB -0.029 32.470 32.500 -0.001 0.000 0.739 155 K HN 0.597 nan 8.250 nan 0.000 0.457 156 R N -2.354 118.144 120.500 -0.002 0.000 2.522 156 R HA 0.227 4.567 4.340 -0.000 0.000 0.314 156 R C 0.483 176.782 176.300 -0.002 0.000 1.178 156 R CA -0.302 55.797 56.100 -0.002 0.000 1.294 156 R CB 0.410 30.707 30.300 -0.004 0.000 1.345 156 R HN 0.063 nan 8.270 nan 0.000 0.710 157 G N 1.022 109.821 108.800 -0.001 0.000 2.732 157 G HA2 0.271 4.231 3.960 -0.000 0.000 0.206 157 G HA3 0.271 4.231 3.960 -0.000 0.000 0.206 157 G C -0.552 174.348 174.900 -0.000 0.000 1.253 157 G CA -0.164 44.935 45.100 -0.001 0.000 0.796 157 G HN 0.151 nan 8.290 nan 0.000 0.616 158 K N 0.000 120.400 120.400 0.000 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.287 56.287 0.001 0.000 0.838 158 K CB 0.000 32.500 32.500 0.001 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543