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 2gy9_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 PEMVAAKR 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 0.000 176.601 176.600 0.001 0.000 1.382 9 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 9 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 10 L N 1.320 122.543 121.223 0.001 0.000 2.490 10 L HA 0.210 4.550 4.340 -0.000 0.000 0.274 10 L C 0.184 177.057 176.870 0.004 0.000 1.201 10 L CA 0.101 54.943 54.840 0.003 0.000 0.869 10 L CB 0.430 42.490 42.059 0.002 0.000 1.123 10 L HN 0.535 nan 8.230 nan 0.000 0.484 11 Q N 3.030 122.834 119.800 0.007 0.000 2.337 11 Q HA 0.353 4.693 4.340 -0.000 0.000 0.266 11 Q C -1.355 174.651 176.000 0.011 0.000 1.023 11 Q CA -0.821 54.986 55.803 0.008 0.000 0.829 11 Q CB 1.762 30.505 28.738 0.008 0.000 1.306 11 Q HN 0.642 nan 8.270 nan 0.000 0.449 12 E N 2.394 122.600 120.200 0.011 0.000 2.204 12 E HA 0.419 4.769 4.350 -0.000 0.000 0.276 12 E C -1.326 175.285 176.600 0.017 0.000 0.974 12 E CA -0.476 55.933 56.400 0.015 0.000 0.815 12 E CB 1.663 31.370 29.700 0.013 0.000 1.119 12 E HN 0.283 nan 8.360 nan 0.000 0.393 13 K N 1.997 122.411 120.400 0.023 0.000 2.471 13 K HA 0.370 4.690 4.320 -0.000 0.000 0.252 13 K C -1.229 175.389 176.600 0.030 0.000 0.938 13 K CA -0.885 55.416 56.287 0.023 0.000 0.796 13 K CB 1.417 33.930 32.500 0.021 0.000 1.161 13 K HN 0.201 nan 8.250 nan 0.000 0.425 14 L N 5.049 126.289 121.223 0.029 0.000 2.312 14 L HA 0.108 4.448 4.340 -0.000 0.000 0.287 14 L C 1.408 178.301 176.870 0.037 0.000 1.091 14 L CA 0.092 54.955 54.840 0.038 0.000 0.846 14 L CB -0.126 41.953 42.059 0.034 0.000 1.219 14 L HN 0.678 nan 8.230 nan 0.000 0.439 15 I N 1.900 122.496 120.570 0.044 0.000 2.090 15 I HA -0.062 4.108 4.170 -0.000 0.000 0.236 15 I C 1.104 177.240 176.117 0.033 0.000 1.064 15 I CA 1.167 62.485 61.300 0.030 0.000 1.324 15 I CB -0.643 37.370 38.000 0.022 0.000 1.044 15 I HN 0.676 nan 8.210 nan 0.000 0.399 16 A N -0.601 122.253 122.820 0.057 0.000 2.597 16 A HA 0.598 4.918 4.320 -0.000 0.000 0.292 16 A C -1.387 176.266 177.584 0.115 0.000 1.057 16 A CA -0.379 51.698 52.037 0.066 0.000 0.674 16 A CB 1.610 20.634 19.000 0.041 0.000 1.278 16 A HN -0.066 nan 8.150 nan 0.000 0.416 17 V N 1.974 121.956 119.914 0.113 0.000 2.709 17 V HA 0.718 4.838 4.120 -0.000 0.000 0.308 17 V C -1.204 174.973 176.094 0.137 0.000 1.062 17 V CA -0.717 61.673 62.300 0.151 0.000 0.901 17 V CB 1.821 33.731 31.823 0.145 0.000 1.003 17 V HN 0.983 nan 8.190 nan 0.000 0.425 18 N N 5.010 123.795 118.700 0.143 0.000 2.319 18 N HA 0.423 5.163 4.740 -0.000 0.000 0.305 18 N C 0.628 176.116 175.510 -0.036 0.000 1.103 18 N CA -0.656 52.434 53.050 0.067 0.000 0.815 18 N CB 2.317 40.849 38.487 0.076 0.000 1.288 18 N HN 0.710 nan 8.380 nan 0.000 0.493 19 R N 1.717 122.124 120.500 -0.156 0.000 2.062 19 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 19 R C -0.159 175.850 176.300 -0.486 0.000 1.136 19 R CA 0.899 56.696 56.100 -0.505 0.000 0.948 19 R CB -0.844 29.243 30.300 -0.354 0.000 0.845 19 R HN 0.572 nan 8.270 nan 0.000 0.430 20 V N 0.637 120.435 119.914 -0.194 0.000 3.625 20 V HA -0.222 3.897 4.120 -0.000 0.000 0.501 20 V C -0.288 175.793 176.094 -0.022 0.000 0.682 20 V CA 1.107 63.355 62.300 -0.087 0.000 2.035 20 V CB -1.153 30.631 31.823 -0.066 0.000 2.457 20 V HN 0.516 nan 8.190 nan 0.000 0.508 21 S N 4.937 120.671 115.700 0.057 0.000 2.568 21 S HA 0.947 5.417 4.470 -0.000 0.000 0.293 21 S C -0.715 173.896 174.600 0.018 0.000 1.089 21 S CA -0.277 58.004 58.200 0.135 0.000 0.945 21 S CB 2.083 65.474 63.200 0.319 0.000 1.077 21 S HN 1.132 nan 8.310 nan 0.000 0.485 22 K N 0.492 120.857 120.400 -0.058 0.000 2.542 22 K HA 0.505 4.825 4.320 -0.000 0.000 0.259 22 K C -1.058 175.483 176.600 -0.099 0.000 0.932 22 K CA -0.813 55.439 56.287 -0.059 0.000 0.820 22 K CB 1.145 33.617 32.500 -0.045 0.000 1.345 22 K HN 0.565 nan 8.250 nan 0.000 0.432 23 T N -0.239 114.275 114.554 -0.066 0.000 2.832 23 T HA 0.430 4.780 4.350 -0.000 0.000 0.296 23 T C -0.186 174.476 174.700 -0.063 0.000 0.968 23 T CA -0.621 61.437 62.100 -0.070 0.000 1.107 23 T CB 1.197 70.040 68.868 -0.042 0.000 0.916 23 T HN 0.496 nan 8.240 nan 0.000 0.517 24 V N 2.450 122.321 119.914 -0.073 0.000 3.078 24 V HA 0.532 4.652 4.120 -0.000 0.000 0.311 24 V C -0.519 175.546 176.094 -0.049 0.000 1.138 24 V CA -1.304 60.962 62.300 -0.057 0.000 1.007 24 V CB 2.112 33.896 31.823 -0.065 0.000 1.045 24 V HN 0.969 nan 8.190 nan 0.000 0.432 25 K N 2.916 123.295 120.400 -0.036 0.000 2.253 25 K HA 0.304 4.624 4.320 -0.000 0.000 0.273 25 K C 0.735 177.315 176.600 -0.032 0.000 1.118 25 K CA 1.270 57.539 56.287 -0.029 0.000 1.100 25 K CB -0.304 32.183 32.500 -0.022 0.000 0.932 25 K HN 1.364 nan 8.250 nan 0.000 0.433 26 G N 1.660 110.439 108.800 -0.036 0.000 2.738 26 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.195 26 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.195 26 G C 0.408 175.280 174.900 -0.046 0.000 1.001 26 G CA 0.118 45.197 45.100 -0.036 0.000 0.759 26 G HN 1.063 nan 8.290 nan 0.000 0.494 27 G N -0.469 108.293 108.800 -0.064 0.000 2.334 27 G HA2 0.403 4.363 3.960 -0.000 0.000 0.249 27 G HA3 0.403 4.363 3.960 -0.000 0.000 0.249 27 G C -1.351 173.464 174.900 -0.142 0.000 1.327 27 G CA -0.287 44.762 45.100 -0.085 0.000 0.979 27 G HN 0.610 nan 8.290 nan 0.000 0.471 28 R N 0.068 120.433 120.500 -0.224 0.000 2.295 28 R HA 0.594 4.934 4.340 -0.000 0.000 0.324 28 R C -0.686 175.245 176.300 -0.615 0.000 0.968 28 R CA -0.728 55.118 56.100 -0.424 0.000 0.837 28 R CB 2.008 31.990 30.300 -0.530 0.000 1.133 28 R HN 0.420 nan 8.270 nan 0.000 0.450 29 I N 4.908 125.174 120.570 -0.506 0.000 2.355 29 I HA 0.324 4.494 4.170 -0.000 0.000 0.288 29 I C -1.233 174.652 176.117 -0.388 0.000 0.999 29 I CA -0.819 60.254 61.300 -0.378 0.000 1.163 29 I CB 0.611 38.512 38.000 -0.164 0.000 1.316 29 I HN 0.492 nan 8.210 nan 0.000 0.454 30 F N 5.802 125.748 119.950 -0.006 0.000 2.404 30 F HA 0.418 4.945 4.527 -0.000 0.000 0.345 30 F C 0.728 176.523 175.800 -0.009 0.000 1.110 30 F CA -0.496 57.471 58.000 -0.057 0.000 1.130 30 F CB 1.455 40.422 39.000 -0.054 0.000 1.129 30 F HN 0.473 nan 8.300 nan 0.000 0.500 31 S N 2.652 118.407 115.700 0.093 0.000 2.614 31 S HA 0.710 5.180 4.470 -0.000 0.000 0.288 31 S C -1.174 173.428 174.600 0.003 0.000 1.137 31 S CA -0.792 57.476 58.200 0.114 0.000 0.992 31 S CB 0.524 63.757 63.200 0.054 0.000 1.026 31 S HN 0.249 nan 8.310 nan 0.000 0.486 32 F N 2.441 122.407 119.950 0.026 0.000 2.394 32 F HA 0.567 5.094 4.527 0.000 0.000 0.340 32 F C 1.379 177.151 175.800 -0.046 0.000 1.105 32 F CA -0.418 57.584 58.000 0.004 0.000 1.124 32 F CB 1.633 40.634 39.000 0.001 0.000 1.145 32 F HN 0.753 nan 8.300 nan 0.000 0.505 33 T N 0.070 114.676 114.554 0.087 0.000 2.945 33 T HA 0.903 5.253 4.350 -0.000 0.000 0.286 33 T C -0.705 174.033 174.700 0.064 0.000 1.025 33 T CA -0.832 61.218 62.100 -0.083 0.000 1.039 33 T CB 1.835 70.640 68.868 -0.105 0.000 1.068 33 T HN 0.916 nan 8.240 nan 0.000 0.497 34 A N 2.281 125.109 122.820 0.012 0.000 2.465 34 A HA 0.625 4.945 4.320 -0.000 0.000 0.292 34 A C -0.975 176.838 177.584 0.382 0.000 1.041 34 A CA -0.871 51.288 52.037 0.204 0.000 0.718 34 A CB 1.052 20.114 19.000 0.103 0.000 1.266 34 A HN 0.898 nan 8.150 nan 0.000 0.403 35 L N 2.063 123.504 121.223 0.364 0.000 2.264 35 L HA 0.612 4.952 4.340 -0.000 0.000 0.289 35 L C 0.452 177.415 176.870 0.154 0.000 1.044 35 L CA -0.186 54.818 54.840 0.273 0.000 0.807 35 L CB 1.730 43.839 42.059 0.083 0.000 1.192 35 L HN 0.757 nan 8.230 nan 0.000 0.425 36 T N 3.033 117.673 114.554 0.143 0.000 2.863 36 T HA 0.647 4.997 4.350 -0.000 0.000 0.285 36 T C -0.901 173.851 174.700 0.088 0.000 1.009 36 T CA -0.434 61.721 62.100 0.091 0.000 0.989 36 T CB 1.526 70.434 68.868 0.067 0.000 1.004 36 T HN 0.179 nan 8.240 nan 0.000 0.455 37 V N 5.634 125.587 119.914 0.066 0.000 2.376 37 V HA 0.514 4.634 4.120 -0.000 0.000 0.287 37 V C 0.016 176.138 176.094 0.047 0.000 1.015 37 V CA -0.833 61.508 62.300 0.069 0.000 0.834 37 V CB 1.352 33.210 31.823 0.059 0.000 1.001 37 V HN 0.834 nan 8.190 nan 0.000 0.428 38 V N 2.115 122.055 119.914 0.043 0.000 2.435 38 V HA 1.081 5.201 4.120 -0.000 0.000 0.290 38 V C 0.282 176.393 176.094 0.028 0.000 1.030 38 V CA -0.147 62.168 62.300 0.025 0.000 0.881 38 V CB 1.128 32.957 31.823 0.009 0.000 0.983 38 V HN 0.997 nan 8.190 nan 0.000 0.445 39 G N 3.095 111.907 108.800 0.021 0.000 2.732 39 G HA2 0.532 4.492 3.960 -0.000 0.000 0.296 39 G HA3 0.532 4.492 3.960 -0.000 0.000 0.296 39 G C -0.521 174.387 174.900 0.014 0.000 1.448 39 G CA 0.054 45.166 45.100 0.021 0.000 0.911 39 G HN 0.790 nan 8.290 nan 0.000 0.528 40 D N -0.677 119.730 120.400 0.011 0.000 2.240 40 D HA 0.308 4.948 4.640 -0.000 0.000 0.206 40 D C 1.761 178.065 176.300 0.006 0.000 0.963 40 D CA 1.165 55.170 54.000 0.007 0.000 0.863 40 D CB 0.267 41.071 40.800 0.005 0.000 0.973 40 D HN 1.605 nan 8.370 nan 0.000 0.501 41 G N 0.567 109.372 108.800 0.008 0.000 2.184 41 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.206 41 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.206 41 G C 0.508 175.410 174.900 0.004 0.000 0.995 41 G CA 0.209 45.314 45.100 0.008 0.000 0.651 41 G HN 0.500 nan 8.290 nan 0.000 0.511 42 N N 0.288 118.990 118.700 0.003 0.000 2.235 42 N HA 0.415 5.155 4.740 -0.000 0.000 0.231 42 N C 1.298 176.809 175.510 0.002 0.000 1.177 42 N CA 0.696 53.746 53.050 -0.000 0.000 0.874 42 N CB 1.015 39.500 38.487 -0.003 0.000 1.097 42 N HN 1.427 nan 8.380 nan 0.000 0.518 43 G N 0.703 109.506 108.800 0.005 0.000 2.370 43 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.174 43 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.174 43 G C -0.309 174.598 174.900 0.011 0.000 1.002 43 G CA -0.675 44.428 45.100 0.005 0.000 0.730 43 G HN 0.241 nan 8.290 nan 0.000 0.497 44 R N 0.388 120.897 120.500 0.014 0.000 2.445 44 R HA 0.693 5.033 4.340 -0.000 0.000 0.308 44 R C -0.705 175.613 176.300 0.029 0.000 0.961 44 R CA -0.510 55.603 56.100 0.021 0.000 0.862 44 R CB 2.560 32.870 30.300 0.017 0.000 1.144 44 R HN 0.085 nan 8.270 nan 0.000 0.447 45 V N 0.455 120.396 119.914 0.046 0.000 3.001 45 V HA 0.807 4.927 4.120 -0.000 0.000 0.314 45 V C 0.135 176.287 176.094 0.095 0.000 1.099 45 V CA -0.945 61.395 62.300 0.067 0.000 0.989 45 V CB 2.351 34.218 31.823 0.073 0.000 1.040 45 V HN 0.962 nan 8.190 nan 0.000 0.434 46 G N 1.918 110.784 108.800 0.110 0.000 2.608 46 G HA2 0.619 4.579 3.960 -0.000 0.000 0.285 46 G HA3 0.619 4.579 3.960 -0.000 0.000 0.285 46 G C -1.286 173.687 174.900 0.122 0.000 1.407 46 G CA -0.504 44.648 45.100 0.086 0.000 1.276 46 G HN 0.688 nan 8.290 nan 0.000 0.587 47 F N 1.434 121.393 119.950 0.015 0.000 2.421 47 F HA 0.881 5.408 4.527 -0.000 0.000 0.337 47 F C 0.284 176.109 175.800 0.042 0.000 1.105 47 F CA -2.180 55.832 58.000 0.019 0.000 1.049 47 F CB 2.106 41.108 39.000 0.003 0.000 1.139 47 F HN 0.566 nan 8.300 nan 0.000 0.479 48 G N 2.423 111.265 108.800 0.071 0.000 2.687 48 G HA2 0.493 4.453 3.960 -0.000 0.000 0.301 48 G HA3 0.493 4.453 3.960 -0.000 0.000 0.301 48 G C -2.691 172.333 174.900 0.208 0.000 1.416 48 G CA -0.752 44.367 45.100 0.032 0.000 1.005 48 G HN 0.777 nan 8.290 nan 0.000 0.509 49 Y N 1.962 122.279 120.300 0.030 0.000 2.475 49 Y HA 0.600 5.150 4.550 -0.000 0.000 0.343 49 Y C 0.152 176.074 175.900 0.037 0.000 1.068 49 Y CA -1.062 57.068 58.100 0.051 0.000 1.307 49 Y CB 1.311 39.820 38.460 0.081 0.000 1.097 49 Y HN 0.778 nan 8.280 nan 0.000 0.530 50 G N 3.642 112.349 108.800 -0.156 0.000 2.453 50 G HA2 0.622 4.582 3.960 -0.000 0.000 0.323 50 G HA3 0.622 4.582 3.960 -0.000 0.000 0.323 50 G C -1.274 173.486 174.900 -0.233 0.000 1.198 50 G CA -0.941 44.052 45.100 -0.178 0.000 0.959 50 G HN 0.292 nan 8.290 nan 0.000 0.482 51 K N -0.462 119.831 120.400 -0.178 0.000 2.168 51 K HA 0.901 5.221 4.320 -0.000 0.000 0.239 51 K C -0.077 176.506 176.600 -0.029 0.000 0.999 51 K CA -0.225 55.994 56.287 -0.113 0.000 0.900 51 K CB 2.101 34.538 32.500 -0.104 0.000 1.111 51 K HN 0.951 nan 8.250 nan 0.000 0.452 52 A N 0.175 123.015 122.820 0.033 0.000 2.590 52 A HA 0.284 4.604 4.320 -0.000 0.000 0.294 52 A C 0.038 177.694 177.584 0.120 0.000 1.046 52 A CA -0.880 51.186 52.037 0.048 0.000 0.684 52 A CB 0.776 19.785 19.000 0.015 0.000 1.279 52 A HN 0.733 nan 8.150 nan 0.000 0.415 53 R N 0.027 120.585 120.500 0.098 0.000 2.193 53 R HA -0.019 4.321 4.340 -0.000 0.000 0.229 53 R C 0.225 176.594 176.300 0.114 0.000 1.110 53 R CA 1.709 57.896 56.100 0.145 0.000 0.988 53 R CB 0.014 30.367 30.300 0.088 0.000 0.871 53 R HN 0.508 nan 8.270 nan 0.000 0.458 54 E N -0.030 120.167 120.200 -0.005 0.000 2.238 54 E HA 0.206 4.556 4.350 -0.000 0.000 0.267 54 E C 0.679 177.136 176.600 -0.238 0.000 0.887 54 E CA -0.613 55.687 56.400 -0.167 0.000 0.769 54 E CB 2.121 31.755 29.700 -0.111 0.000 1.187 54 E HN -0.121 nan 8.360 nan 0.000 0.416 55 V N 5.518 125.143 119.914 -0.480 0.000 2.231 55 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 55 V C -1.067 174.940 176.094 -0.145 0.000 1.054 55 V CA 2.281 64.372 62.300 -0.349 0.000 1.015 55 V CB -1.440 30.138 31.823 -0.407 0.000 0.638 55 V HN 0.753 nan 8.190 nan 0.000 0.444 56 P HA -0.164 nan 4.420 nan 0.000 0.218 56 P C 1.571 178.839 177.300 -0.053 0.000 1.149 56 P CA 2.217 65.273 63.100 -0.074 0.000 0.817 56 P CB -0.054 31.603 31.700 -0.072 0.000 0.785 57 A N 0.520 123.305 122.820 -0.059 0.000 1.933 57 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 57 A C 2.491 180.059 177.584 -0.026 0.000 1.175 57 A CA 1.990 54.005 52.037 -0.037 0.000 0.628 57 A CB -1.389 17.591 19.000 -0.032 0.000 0.814 57 A HN 0.258 nan 8.150 nan 0.000 0.444 58 A N -0.097 122.708 122.820 -0.024 0.000 1.898 58 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 58 A C 1.989 179.567 177.584 -0.011 0.000 1.183 58 A CA 1.288 53.316 52.037 -0.014 0.000 0.622 58 A CB -0.399 18.609 19.000 0.014 0.000 0.824 58 A HN 0.375 nan 8.150 nan 0.000 0.444 59 I N 0.200 120.766 120.570 -0.007 0.000 2.127 59 I HA -0.242 3.928 4.170 -0.000 0.000 0.241 59 I C 2.628 178.745 176.117 -0.000 0.000 1.075 59 I CA 1.388 62.691 61.300 0.005 0.000 1.334 59 I CB -1.495 36.504 38.000 -0.001 0.000 1.040 59 I HN 0.386 nan 8.210 nan 0.000 0.405 60 Q N 0.669 120.462 119.800 -0.011 0.000 2.050 60 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 60 Q C 2.234 178.226 176.000 -0.013 0.000 0.980 60 Q CA 1.427 57.223 55.803 -0.012 0.000 0.840 60 Q CB -0.512 28.216 28.738 -0.016 0.000 0.898 60 Q HN 0.513 nan 8.270 nan 0.000 0.424 61 K N 0.415 120.805 120.400 -0.017 0.000 2.152 61 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 61 K C 1.962 178.550 176.600 -0.020 0.000 1.048 61 K CA 1.154 57.429 56.287 -0.021 0.000 0.933 61 K CB -0.022 32.463 32.500 -0.025 0.000 0.721 61 K HN 0.145 nan 8.250 nan 0.000 0.447 62 A N 1.203 124.017 122.820 -0.011 0.000 1.873 62 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 62 A C 2.136 179.721 177.584 0.002 0.000 1.186 62 A CA 1.575 53.616 52.037 0.007 0.000 0.616 62 A CB -0.464 18.560 19.000 0.040 0.000 0.823 62 A HN 0.327 nan 8.150 nan 0.000 0.442 63 M N -0.913 118.688 119.600 0.002 0.000 2.149 63 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 63 M C 2.197 178.484 176.300 -0.022 0.000 1.064 63 M CA 2.058 57.355 55.300 -0.005 0.000 1.102 63 M CB -0.413 32.185 32.600 -0.002 0.000 1.369 63 M HN 0.664 nan 8.290 nan 0.000 0.408 64 E N 0.520 120.706 120.200 -0.024 0.000 2.077 64 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 64 E C 1.859 178.429 176.600 -0.049 0.000 0.989 64 E CA 1.025 57.406 56.400 -0.031 0.000 0.800 64 E CB 0.238 29.922 29.700 -0.026 0.000 0.746 64 E HN 0.294 nan 8.360 nan 0.000 0.452 65 K N 0.169 120.536 120.400 -0.055 0.000 2.103 65 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 65 K C 2.047 178.553 176.600 -0.156 0.000 1.052 65 K CA 0.954 57.188 56.287 -0.089 0.000 0.945 65 K CB -0.322 32.137 32.500 -0.067 0.000 0.722 65 K HN 0.168 nan 8.250 nan 0.000 0.443 66 A N 1.785 124.529 122.820 -0.127 0.000 1.902 66 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 66 A C 2.134 179.632 177.584 -0.142 0.000 1.181 66 A CA 1.250 53.188 52.037 -0.164 0.000 0.623 66 A CB -0.355 18.613 19.000 -0.054 0.000 0.818 66 A HN 0.259 nan 8.150 nan 0.000 0.443 67 R N -1.486 118.963 120.500 -0.085 0.000 2.235 67 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 67 R C 2.125 178.383 176.300 -0.069 0.000 1.059 67 R CA 1.014 57.078 56.100 -0.060 0.000 0.997 67 R CB -0.112 30.166 30.300 -0.036 0.000 0.884 67 R HN 0.326 nan 8.270 nan 0.000 0.462 68 R N 0.896 121.339 120.500 -0.096 0.000 2.200 68 R HA 0.055 4.395 4.340 -0.000 0.000 0.208 68 R C 0.130 176.366 176.300 -0.106 0.000 1.033 68 R CA 0.767 56.816 56.100 -0.085 0.000 1.000 68 R CB 0.097 30.349 30.300 -0.080 0.000 0.906 68 R HN -0.019 nan 8.270 nan 0.000 0.462 69 N N 0.691 119.278 118.700 -0.188 0.000 2.776 69 N HA 0.202 4.942 4.740 -0.000 0.000 0.245 69 N C -1.279 174.144 175.510 -0.146 0.000 1.121 69 N CA -0.118 52.807 53.050 -0.207 0.000 0.852 69 N CB 0.449 38.671 38.487 -0.441 0.000 1.142 69 N HN 0.056 nan 8.380 nan 0.000 0.514 70 M N 2.696 122.284 119.600 -0.021 0.000 2.644 70 M HA 0.566 5.046 4.480 -0.000 0.000 0.316 70 M C 0.145 176.496 176.300 0.085 0.000 1.200 70 M CA -0.976 54.349 55.300 0.041 0.000 0.944 70 M CB 2.264 34.874 32.600 0.017 0.000 1.691 70 M HN 0.281 nan 8.290 nan 0.000 0.471 71 I N 0.064 120.693 120.570 0.100 0.000 2.608 71 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 71 I C -0.858 175.289 176.117 0.050 0.000 1.049 71 I CA -0.954 60.396 61.300 0.083 0.000 1.063 71 I CB 1.987 40.045 38.000 0.097 0.000 1.248 71 I HN 0.671 nan 8.210 nan 0.000 0.424 72 N N 6.280 125.002 118.700 0.036 0.000 2.767 72 N HA 0.168 4.908 4.740 -0.000 0.000 0.238 72 N C -0.246 175.272 175.510 0.014 0.000 1.083 72 N CA -0.463 52.601 53.050 0.023 0.000 0.964 72 N CB 1.136 39.635 38.487 0.020 0.000 1.252 72 N HN 0.669 nan 8.380 nan 0.000 0.512 73 V N -0.239 119.680 119.914 0.009 0.000 2.529 73 V HA 0.347 4.467 4.120 -0.000 0.000 0.292 73 V C 0.941 177.028 176.094 -0.011 0.000 1.028 73 V CA -1.114 61.181 62.300 -0.008 0.000 1.074 73 V CB -0.291 31.523 31.823 -0.015 0.000 0.958 73 V HN 0.594 nan 8.190 nan 0.000 0.481 74 A N 7.028 129.837 122.820 -0.018 0.000 2.906 74 A HA 0.521 4.841 4.320 -0.000 0.000 0.289 74 A C 0.300 177.870 177.584 -0.024 0.000 1.675 74 A CA -0.435 51.593 52.037 -0.014 0.000 1.372 74 A CB -0.891 18.105 19.000 -0.008 0.000 1.091 74 A HN 0.923 nan 8.150 nan 0.000 0.579 75 L N 1.435 122.647 121.223 -0.017 0.000 2.439 75 L HA 0.188 4.528 4.340 -0.000 0.000 0.269 75 L C -0.159 176.705 176.870 -0.011 0.000 1.179 75 L CA -0.093 54.737 54.840 -0.017 0.000 0.828 75 L CB 0.439 42.493 42.059 -0.008 0.000 1.106 75 L HN 0.624 nan 8.230 nan 0.000 0.467 76 N N 2.073 120.767 118.700 -0.011 0.000 2.581 76 N HA 0.227 4.967 4.740 -0.000 0.000 0.279 76 N C -0.947 174.565 175.510 0.002 0.000 1.124 76 N CA -0.601 52.446 53.050 -0.004 0.000 0.833 76 N CB 0.881 39.366 38.487 -0.004 0.000 1.338 76 N HN 0.557 nan 8.380 nan 0.000 0.533 77 N N 1.381 120.083 118.700 0.004 0.000 2.758 77 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 77 N C 0.519 176.046 175.510 0.028 0.000 1.076 77 N CA 0.403 53.459 53.050 0.010 0.000 0.696 77 N CB -0.706 37.788 38.487 0.012 0.000 0.979 77 N HN 0.931 nan 8.380 nan 0.000 0.550 78 G N -1.232 107.586 108.800 0.030 0.000 2.162 78 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 78 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 78 G C 0.300 175.236 174.900 0.060 0.000 0.976 78 G CA 1.319 46.465 45.100 0.077 0.000 0.655 78 G HN 0.947 nan 8.290 nan 0.000 0.533 79 T N -3.028 111.537 114.554 0.018 0.000 2.693 79 T HA 0.827 5.177 4.350 -0.000 0.000 0.278 79 T C -0.161 174.518 174.700 -0.035 0.000 0.994 79 T CA -1.070 61.023 62.100 -0.011 0.000 1.033 79 T CB 2.121 70.982 68.868 -0.012 0.000 1.342 79 T HN 0.373 nan 8.240 nan 0.000 0.538 80 L N 0.872 122.056 121.223 -0.065 0.000 2.331 80 L HA 0.466 4.806 4.340 -0.000 0.000 0.268 80 L C 1.468 178.280 176.870 -0.097 0.000 1.015 80 L CA -0.588 54.189 54.840 -0.104 0.000 0.807 80 L CB 1.174 43.135 42.059 -0.163 0.000 1.293 80 L HN 0.842 nan 8.230 nan 0.000 0.451 81 Q N -0.114 119.604 119.800 -0.137 0.000 2.245 81 Q HA -0.001 4.339 4.340 -0.000 0.000 0.201 81 Q C -0.630 175.383 176.000 0.022 0.000 0.955 81 Q CA 0.968 56.742 55.803 -0.050 0.000 0.870 81 Q CB -0.035 28.709 28.738 0.010 0.000 0.945 81 Q HN 0.782 nan 8.270 nan 0.000 0.461 82 H N -5.030 114.023 119.070 -0.027 0.000 3.005 82 H HA 0.479 5.035 4.556 -0.000 0.000 0.311 82 H C -3.131 172.161 175.328 -0.061 0.000 1.366 82 H CA -2.504 53.528 56.048 -0.028 0.000 1.210 82 H CB 0.217 29.975 29.762 -0.007 0.000 1.894 82 H HN -0.301 nan 8.280 nan 0.000 0.520 83 P HA 0.276 nan 4.420 nan 0.000 0.268 83 P C -0.738 176.609 177.300 0.078 0.000 1.205 83 P CA -0.289 62.771 63.100 -0.067 0.000 0.771 83 P CB 0.844 32.554 31.700 0.017 0.000 0.858 84 V N 2.657 122.512 119.914 -0.100 0.000 2.971 84 V HA 0.451 4.571 4.120 -0.000 0.000 0.309 84 V C -0.318 175.867 176.094 0.153 0.000 1.130 84 V CA -0.651 61.698 62.300 0.081 0.000 0.964 84 V CB 2.460 34.309 31.823 0.043 0.000 1.029 84 V HN 0.405 nan 8.190 nan 0.000 0.427 85 K N 2.066 122.625 120.400 0.265 0.000 2.579 85 K HA 0.586 4.906 4.320 -0.000 0.000 0.225 85 K C -0.069 176.637 176.600 0.177 0.000 0.992 85 K CA -0.278 56.206 56.287 0.328 0.000 1.018 85 K CB 1.064 33.772 32.500 0.347 0.000 1.249 85 K HN 0.999 nan 8.250 nan 0.000 0.489 86 G N 1.833 110.717 108.800 0.141 0.000 2.338 86 G HA2 0.402 4.362 3.960 -0.000 0.000 0.298 86 G HA3 0.402 4.362 3.960 -0.000 0.000 0.298 86 G C -0.341 174.622 174.900 0.105 0.000 1.140 86 G CA -0.573 44.585 45.100 0.096 0.000 0.860 86 G HN 0.386 nan 8.290 nan 0.000 0.470 87 V N 0.948 120.913 119.914 0.084 0.000 2.284 87 V HA 0.421 4.541 4.120 -0.000 0.000 0.274 87 V C -0.239 175.901 176.094 0.078 0.000 1.023 87 V CA -1.221 61.129 62.300 0.083 0.000 0.808 87 V CB 0.704 32.558 31.823 0.051 0.000 1.035 87 V HN 0.813 nan 8.190 nan 0.000 0.445 88 H N 3.586 122.661 119.070 0.007 0.000 2.562 88 H HA 0.388 4.944 4.556 -0.000 0.000 0.314 88 H C 0.977 176.305 175.328 -0.001 0.000 1.079 88 H CA 1.455 57.499 56.048 -0.007 0.000 1.349 88 H CB 1.697 31.442 29.762 -0.028 0.000 1.432 88 H HN 1.125 nan 8.280 nan 0.000 0.479 89 T N 2.911 117.374 114.554 -0.151 0.000 9.189 89 T HA -0.337 4.013 4.350 -0.000 0.000 0.277 89 T C 1.588 176.315 174.700 0.045 0.000 1.568 89 T CA 3.066 65.153 62.100 -0.021 0.000 1.600 89 T CB -1.356 67.575 68.868 0.105 0.000 1.891 89 T HN 0.882 nan 8.240 nan 0.000 0.389 90 G N 0.528 109.371 108.800 0.071 0.000 2.813 90 G HA2 0.369 4.329 3.960 -0.000 0.000 0.209 90 G HA3 0.369 4.329 3.960 -0.000 0.000 0.209 90 G C 0.602 175.544 174.900 0.070 0.000 1.150 90 G CA 0.930 46.063 45.100 0.055 0.000 0.785 90 G HN 0.805 nan 8.290 nan 0.000 0.535 91 S N -0.371 115.387 115.700 0.096 0.000 2.610 91 S HA 0.634 5.104 4.470 -0.000 0.000 0.273 91 S C -0.018 174.647 174.600 0.109 0.000 1.274 91 S CA -0.526 57.726 58.200 0.088 0.000 1.023 91 S CB 1.926 65.161 63.200 0.059 0.000 0.962 91 S HN 0.395 nan 8.310 nan 0.000 0.523 92 R N 0.989 121.565 120.500 0.126 0.000 2.604 92 R HA 0.609 4.949 4.340 -0.000 0.000 0.281 92 R C -1.765 174.658 176.300 0.205 0.000 1.020 92 R CA -0.607 55.601 56.100 0.181 0.000 0.899 92 R CB 1.307 31.745 30.300 0.230 0.000 1.205 92 R HN 0.559 nan 8.270 nan 0.000 0.450 93 V N 1.162 121.196 119.914 0.201 0.000 2.709 93 V HA 0.716 4.836 4.120 -0.000 0.000 0.308 93 V C -1.315 174.952 176.094 0.289 0.000 1.062 93 V CA -0.905 61.494 62.300 0.165 0.000 0.901 93 V CB 1.661 33.516 31.823 0.054 0.000 1.003 93 V HN 0.672 nan 8.190 nan 0.000 0.425 94 F N 5.064 125.078 119.950 0.106 0.000 2.532 94 F HA 0.883 5.410 4.527 0.000 0.000 0.321 94 F C -0.488 175.342 175.800 0.050 0.000 1.089 94 F CA -1.214 56.870 58.000 0.139 0.000 0.926 94 F CB 2.295 41.488 39.000 0.322 0.000 1.168 94 F HN 0.855 nan 8.300 nan 0.000 0.459 95 M N 5.537 124.649 119.600 -0.814 0.000 2.457 95 M HA 0.405 4.885 4.480 -0.000 0.000 0.300 95 M C -1.984 173.801 176.300 -0.858 0.000 1.141 95 M CA -0.383 54.546 55.300 -0.618 0.000 0.901 95 M CB 2.056 34.461 32.600 -0.324 0.000 1.687 95 M HN 0.746 nan 8.290 nan 0.000 0.449 96 Q N 5.295 124.806 119.800 -0.481 0.000 2.263 96 Q HA 0.540 4.880 4.340 -0.000 0.000 0.266 96 Q C -2.742 173.173 176.000 -0.141 0.000 1.002 96 Q CA -1.716 53.909 55.803 -0.296 0.000 0.790 96 Q CB 2.655 31.303 28.738 -0.151 0.000 1.272 96 Q HN 0.341 nan 8.270 nan 0.000 0.435 97 P HA 0.169 nan 4.420 nan 0.000 0.268 97 P C -1.494 175.786 177.300 -0.034 0.000 1.208 97 P CA 0.216 63.279 63.100 -0.063 0.000 0.777 97 P CB 0.820 32.495 31.700 -0.042 0.000 0.875 98 A N 1.337 124.140 122.820 -0.028 0.000 2.572 98 A HA 0.610 4.930 4.320 -0.000 0.000 0.295 98 A C -0.134 177.445 177.584 -0.009 0.000 1.072 98 A CA -0.462 51.565 52.037 -0.016 0.000 0.691 98 A CB 0.770 19.755 19.000 -0.024 0.000 1.291 98 A HN 0.516 nan 8.150 nan 0.000 0.404 99 S N 0.664 116.364 115.700 -0.001 0.000 2.580 99 S HA 0.326 4.796 4.470 -0.000 0.000 0.266 99 S C 0.252 174.856 174.600 0.008 0.000 1.354 99 S CA 0.228 58.432 58.200 0.007 0.000 1.008 99 S CB -0.011 63.194 63.200 0.009 0.000 0.898 99 S HN 0.961 nan 8.310 nan 0.000 0.555 100 E N -0.050 120.167 120.200 0.028 0.000 2.398 100 E HA 0.441 4.791 4.350 -0.000 0.000 0.263 100 E C 0.985 177.600 176.600 0.024 0.000 1.046 100 E CA -0.421 56.010 56.400 0.052 0.000 0.908 100 E CB -0.096 29.656 29.700 0.088 0.000 0.963 100 E HN 1.231 nan 8.360 nan 0.000 0.431 101 G N 2.462 111.264 108.800 0.004 0.000 2.179 101 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 101 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 101 G C 0.868 175.741 174.900 -0.045 0.000 0.990 101 G CA 0.315 45.409 45.100 -0.010 0.000 0.646 101 G HN 0.555 nan 8.290 nan 0.000 0.517 102 T N 0.470 114.985 114.554 -0.066 0.000 2.978 102 T HA 0.446 4.796 4.350 -0.000 0.000 0.262 102 T C 1.702 176.343 174.700 -0.099 0.000 1.063 102 T CA 1.871 63.932 62.100 -0.065 0.000 1.140 102 T CB -0.171 68.666 68.868 -0.052 0.000 0.886 102 T HN 2.183 nan 8.240 nan 0.000 0.470 103 G N 1.623 110.319 108.800 -0.173 0.000 2.781 103 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.683 103 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.683 103 G C -0.573 174.235 174.900 -0.152 0.000 1.390 103 G CA -0.983 43.995 45.100 -0.204 0.000 0.850 103 G HN 0.293 nan 8.290 nan 0.000 0.557 104 I N 1.181 121.668 120.570 -0.137 0.000 2.357 104 I HA 0.191 4.361 4.170 -0.000 0.000 0.300 104 I C 1.068 177.144 176.117 -0.069 0.000 1.159 104 I CA -0.024 61.220 61.300 -0.093 0.000 1.339 104 I CB -0.483 37.474 38.000 -0.072 0.000 1.458 104 I HN 0.308 nan 8.210 nan 0.000 0.577 105 I N 5.985 126.517 120.570 -0.064 0.000 2.281 105 I HA 0.502 4.672 4.170 -0.000 0.000 0.293 105 I C 0.468 176.556 176.117 -0.050 0.000 1.085 105 I CA 0.025 61.295 61.300 -0.050 0.000 1.257 105 I CB 0.463 38.438 38.000 -0.041 0.000 1.430 105 I HN 0.673 nan 8.210 nan 0.000 0.489 106 A N 4.529 127.320 122.820 -0.049 0.000 2.544 106 A HA 0.698 5.018 4.320 -0.000 0.000 0.291 106 A C -0.260 177.295 177.584 -0.049 0.000 1.055 106 A CA -0.382 51.623 52.037 -0.053 0.000 0.651 106 A CB 0.223 19.188 19.000 -0.059 0.000 1.296 106 A HN 0.631 nan 8.150 nan 0.000 0.431 107 G N -0.629 108.138 108.800 -0.054 0.000 2.664 107 G HA2 0.447 4.407 3.960 -0.000 0.000 0.242 107 G HA3 0.447 4.407 3.960 -0.000 0.000 0.242 107 G C 1.184 176.060 174.900 -0.040 0.000 1.225 107 G CA 0.416 45.487 45.100 -0.048 0.000 0.849 107 G HN 1.836 nan 8.290 nan 0.000 0.581 108 G N 0.098 108.879 108.800 -0.033 0.000 2.450 108 G HA2 0.010 3.970 3.960 -0.000 0.000 0.220 108 G HA3 0.010 3.970 3.960 -0.000 0.000 0.220 108 G C 1.912 176.796 174.900 -0.027 0.000 1.130 108 G CA 1.731 46.816 45.100 -0.025 0.000 0.760 108 G HN 0.935 nan 8.290 nan 0.000 0.557 109 A N 0.750 123.548 122.820 -0.036 0.000 1.858 109 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 109 A C 2.487 180.043 177.584 -0.045 0.000 1.190 109 A CA 1.852 53.863 52.037 -0.043 0.000 0.617 109 A CB -0.359 18.606 19.000 -0.059 0.000 0.827 109 A HN 0.368 nan 8.150 nan 0.000 0.443 110 M N -1.551 118.018 119.600 -0.052 0.000 2.123 110 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 110 M C 2.442 178.716 176.300 -0.043 0.000 1.069 110 M CA 1.664 56.932 55.300 -0.054 0.000 1.133 110 M CB -0.395 32.168 32.600 -0.061 0.000 1.356 110 M HN 0.463 nan 8.290 nan 0.000 0.415 111 R N 0.882 121.358 120.500 -0.040 0.000 2.097 111 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 111 R C 2.215 178.502 176.300 -0.021 0.000 1.135 111 R CA 2.138 58.218 56.100 -0.033 0.000 0.934 111 R CB -0.485 29.796 30.300 -0.031 0.000 0.846 111 R HN 0.375 nan 8.270 nan 0.000 0.431 112 A N 0.148 122.959 122.820 -0.016 0.000 1.958 112 A HA -0.164 4.156 4.320 -0.000 0.000 0.221 112 A C 2.258 179.843 177.584 0.002 0.000 1.178 112 A CA 2.015 54.050 52.037 -0.004 0.000 0.642 112 A CB -0.557 18.443 19.000 0.000 0.000 0.816 112 A HN 0.295 nan 8.150 nan 0.000 0.453 113 V N -0.350 119.561 119.914 -0.005 0.000 2.719 113 V HA -0.141 3.979 4.120 -0.000 0.000 0.252 113 V C 2.366 178.458 176.094 -0.004 0.000 1.065 113 V CA 1.529 63.830 62.300 0.002 0.000 1.086 113 V CB -0.569 31.247 31.823 -0.012 0.000 0.700 113 V HN 0.552 nan 8.190 nan 0.000 0.467 114 L N -0.596 120.617 121.223 -0.016 0.000 2.162 114 L HA -0.025 4.315 4.340 -0.000 0.000 0.205 114 L C 2.513 179.380 176.870 -0.005 0.000 1.086 114 L CA 1.100 55.928 54.840 -0.019 0.000 0.778 114 L CB -0.536 41.502 42.059 -0.035 0.000 0.928 114 L HN 0.323 nan 8.230 nan 0.000 0.446 115 E N 0.481 120.680 120.200 -0.001 0.000 2.031 115 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 115 E C 2.194 178.804 176.600 0.017 0.000 0.994 115 E CA 1.833 58.240 56.400 0.011 0.000 0.800 115 E CB -0.230 29.475 29.700 0.009 0.000 0.752 115 E HN 0.448 nan 8.360 nan 0.000 0.447 116 V N -0.816 119.107 119.914 0.015 0.000 2.626 116 V HA -0.059 4.061 4.120 -0.000 0.000 0.252 116 V C 2.216 178.320 176.094 0.017 0.000 1.067 116 V CA 1.532 63.842 62.300 0.018 0.000 1.081 116 V CB -0.732 31.104 31.823 0.022 0.000 0.686 116 V HN 0.201 nan 8.190 nan 0.000 0.468 117 A N 0.420 123.249 122.820 0.014 0.000 2.121 117 A HA 0.313 4.633 4.320 -0.000 0.000 0.218 117 A C 2.298 179.888 177.584 0.009 0.000 1.154 117 A CA 1.757 53.801 52.037 0.011 0.000 0.679 117 A CB -0.899 18.102 19.000 0.001 0.000 0.795 117 A HN 1.736 nan 8.150 nan 0.000 0.458 118 G N -2.461 106.348 108.800 0.015 0.000 2.195 118 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.224 118 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.224 118 G C 0.221 175.142 174.900 0.034 0.000 0.990 118 G CA -0.029 45.082 45.100 0.019 0.000 0.639 118 G HN 0.851 nan 8.290 nan 0.000 0.514 119 V N 1.388 121.317 119.914 0.025 0.000 2.540 119 V HA 0.308 4.428 4.120 -0.000 0.000 0.297 119 V C 1.472 177.610 176.094 0.074 0.000 1.024 119 V CA 1.312 63.630 62.300 0.029 0.000 1.105 119 V CB 1.190 33.008 31.823 -0.009 0.000 0.938 119 V HN 0.496 nan 8.190 nan 0.000 0.482 120 H N 3.752 122.807 119.070 -0.024 0.000 2.604 120 H HA 0.310 4.866 4.556 0.000 0.000 0.273 120 H C 0.349 175.665 175.328 -0.021 0.000 0.971 120 H CA 0.433 56.470 56.048 -0.019 0.000 1.249 120 H CB 0.603 30.355 29.762 -0.016 0.000 1.449 120 H HN 0.671 nan 8.280 nan 0.000 0.512 121 N N 0.163 118.821 118.700 -0.068 0.000 2.324 121 N HA 0.432 5.172 4.740 -0.000 0.000 0.285 121 N C -1.873 173.595 175.510 -0.070 0.000 1.076 121 N CA -0.342 52.639 53.050 -0.115 0.000 0.864 121 N CB 3.054 41.489 38.487 -0.086 0.000 1.632 121 N HN 0.046 nan 8.380 nan 0.000 0.478 122 V N 1.660 121.527 119.914 -0.079 0.000 3.088 122 V HA 0.324 4.444 4.120 -0.000 0.000 0.272 122 V C -1.993 174.058 176.094 -0.073 0.000 1.611 122 V CA -0.796 61.458 62.300 -0.077 0.000 0.990 122 V CB 2.334 34.106 31.823 -0.086 0.000 1.234 122 V HN 0.509 nan 8.190 nan 0.000 0.453 123 L N 5.786 126.966 121.223 -0.073 0.000 2.305 123 L HA 0.976 5.316 4.340 -0.000 0.000 0.284 123 L C -0.047 176.785 176.870 -0.064 0.000 1.013 123 L CA 0.508 55.321 54.840 -0.046 0.000 0.819 123 L CB 0.782 42.836 42.059 -0.007 0.000 1.227 123 L HN 1.144 nan 8.230 nan 0.000 0.417 124 A N 5.812 128.606 122.820 -0.044 0.000 2.530 124 A HA 0.880 5.200 4.320 -0.000 0.000 0.288 124 A C -1.211 176.357 177.584 -0.026 0.000 1.172 124 A CA -0.678 51.335 52.037 -0.041 0.000 0.733 124 A CB 2.073 21.026 19.000 -0.079 0.000 1.320 124 A HN 0.659 nan 8.150 nan 0.000 0.419 125 K N -0.471 119.891 120.400 -0.063 0.000 2.598 125 K HA 0.608 4.928 4.320 -0.000 0.000 0.271 125 K C -1.409 174.947 176.600 -0.407 0.000 0.947 125 K CA -0.302 55.846 56.287 -0.232 0.000 0.854 125 K CB 1.901 34.222 32.500 -0.297 0.000 1.401 125 K HN 1.370 nan 8.250 nan 0.000 0.415 126 A N 2.918 125.507 122.820 -0.385 0.000 2.290 126 A HA 0.640 4.960 4.320 -0.000 0.000 0.310 126 A C -1.561 175.780 177.584 -0.404 0.000 1.202 126 A CA -0.313 51.544 52.037 -0.300 0.000 0.837 126 A CB 0.141 19.056 19.000 -0.141 0.000 1.139 126 A HN 0.527 nan 8.150 nan 0.000 0.509 127 Y N 0.963 121.279 120.300 0.027 0.000 2.549 127 Y HA 0.603 5.153 4.550 -0.000 0.000 0.339 127 Y C 1.250 177.156 175.900 0.011 0.000 1.053 127 Y CA 0.130 58.238 58.100 0.014 0.000 1.105 127 Y CB 1.490 39.956 38.460 0.010 0.000 1.258 127 Y HN 1.372 nan 8.280 nan 0.000 0.478 128 G N 0.447 109.359 108.800 0.187 0.000 2.596 128 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.295 128 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.295 128 G C 0.175 175.114 174.900 0.065 0.000 1.240 128 G CA -0.012 45.149 45.100 0.100 0.000 0.985 128 G HN 0.883 nan 8.290 nan 0.000 0.555 129 S N -0.462 115.269 115.700 0.052 0.000 2.558 129 S HA 0.355 4.825 4.470 -0.000 0.000 0.293 129 S C 1.487 176.099 174.600 0.019 0.000 1.292 129 S CA 1.367 59.587 58.200 0.033 0.000 1.063 129 S CB 0.821 64.043 63.200 0.036 0.000 0.831 129 S HN 1.495 nan 8.310 nan 0.000 0.499 130 T N 3.995 118.552 114.554 0.004 0.000 3.105 130 T HA 0.127 4.477 4.350 -0.000 0.000 0.253 130 T C 0.656 175.341 174.700 -0.024 0.000 1.047 130 T CA -0.404 61.688 62.100 -0.013 0.000 0.944 130 T CB -0.618 68.242 68.868 -0.014 0.000 1.016 130 T HN 0.682 nan 8.240 nan 0.000 0.544 131 N N 3.144 121.832 118.700 -0.021 0.000 2.365 131 N HA -0.012 4.728 4.740 -0.000 0.000 0.265 131 N C -1.334 174.134 175.510 -0.071 0.000 1.288 131 N CA -0.881 52.146 53.050 -0.038 0.000 0.869 131 N CB 1.586 40.056 38.487 -0.030 0.000 1.071 131 N HN 0.232 nan 8.380 nan 0.000 0.480 132 P HA -0.135 nan 4.420 nan 0.000 0.218 132 P C 1.492 178.693 177.300 -0.165 0.000 1.149 132 P CA 1.187 64.227 63.100 -0.100 0.000 0.817 132 P CB 0.313 31.968 31.700 -0.075 0.000 0.785 133 I N -0.244 120.202 120.570 -0.206 0.000 2.439 133 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 133 I C 2.175 178.101 176.117 -0.319 0.000 1.139 133 I CA 0.999 62.107 61.300 -0.321 0.000 1.438 133 I CB -0.634 37.154 38.000 -0.354 0.000 1.085 133 I HN -0.066 nan 8.210 nan 0.000 0.427 134 N N 0.679 119.223 118.700 -0.259 0.000 2.376 134 N HA -0.076 4.664 4.740 -0.000 0.000 0.177 134 N C 1.992 177.316 175.510 -0.308 0.000 1.024 134 N CA 1.420 54.253 53.050 -0.362 0.000 0.893 134 N CB 0.064 38.484 38.487 -0.111 0.000 0.980 134 N HN 0.352 nan 8.380 nan 0.000 0.439 135 V N -0.154 119.649 119.914 -0.186 0.000 2.453 135 V HA -0.092 4.028 4.120 -0.000 0.000 0.247 135 V C 2.507 178.504 176.094 -0.162 0.000 1.048 135 V CA 1.322 63.544 62.300 -0.130 0.000 1.049 135 V CB -1.239 30.530 31.823 -0.090 0.000 0.672 135 V HN 0.112 nan 8.190 nan 0.000 0.457 136 V N -0.847 118.949 119.914 -0.196 0.000 2.427 136 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 136 V C 2.751 178.670 176.094 -0.293 0.000 1.051 136 V CA 2.046 64.227 62.300 -0.198 0.000 1.048 136 V CB -1.210 30.512 31.823 -0.168 0.000 0.666 136 V HN 0.424 nan 8.190 nan 0.000 0.456 137 R N 1.311 121.586 120.500 -0.375 0.000 2.092 137 R HA 0.197 4.537 4.340 -0.000 0.000 0.231 137 R C 2.469 178.608 176.300 -0.268 0.000 1.119 137 R CA 1.755 57.592 56.100 -0.440 0.000 0.970 137 R CB -1.258 28.654 30.300 -0.647 0.000 0.864 137 R HN 0.629 nan 8.270 nan 0.000 0.440 138 A N -0.608 122.099 122.820 -0.187 0.000 1.930 138 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 138 A C 2.045 179.589 177.584 -0.068 0.000 1.175 138 A CA 1.876 53.889 52.037 -0.040 0.000 0.627 138 A CB -0.777 18.233 19.000 0.016 0.000 0.815 138 A HN 0.323 nan 8.150 nan 0.000 0.443 139 T N 1.188 115.675 114.554 -0.111 0.000 2.674 139 T HA -0.157 4.193 4.350 -0.000 0.000 0.265 139 T C 1.888 176.517 174.700 -0.119 0.000 1.039 139 T CA 1.759 63.799 62.100 -0.100 0.000 1.150 139 T CB -0.659 68.148 68.868 -0.103 0.000 0.864 139 T HN 0.686 nan 8.240 nan 0.000 0.427 140 I N 0.567 121.018 120.570 -0.198 0.000 2.226 140 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 140 I C 1.919 177.948 176.117 -0.146 0.000 1.100 140 I CA 1.674 62.841 61.300 -0.221 0.000 1.374 140 I CB -0.613 37.068 38.000 -0.532 0.000 1.057 140 I HN 0.012 nan 8.210 nan 0.000 0.413 141 D N 1.903 122.222 120.400 -0.136 0.000 2.117 141 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 141 D C 2.350 178.637 176.300 -0.023 0.000 0.987 141 D CA 1.896 55.864 54.000 -0.054 0.000 0.829 141 D CB -0.377 40.413 40.800 -0.015 0.000 0.961 141 D HN 0.583 nan 8.370 nan 0.000 0.460 142 G N 0.883 109.666 108.800 -0.028 0.000 2.408 142 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 142 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 142 G C 1.777 176.657 174.900 -0.034 0.000 1.150 142 G CA 0.091 45.182 45.100 -0.015 0.000 0.776 142 G HN 0.248 nan 8.290 nan 0.000 0.542 143 L N 0.064 121.258 121.223 -0.048 0.000 2.362 143 L HA 0.026 4.366 4.340 -0.000 0.000 0.219 143 L C 2.663 179.520 176.870 -0.023 0.000 1.134 143 L CA 0.724 55.535 54.840 -0.048 0.000 0.807 143 L CB -0.219 41.815 42.059 -0.041 0.000 0.927 143 L HN 0.324 nan 8.230 nan 0.000 0.447 144 E N -0.121 120.075 120.200 -0.007 0.000 2.060 144 E HA -0.077 4.273 4.350 -0.000 0.000 0.189 144 E C 1.593 178.210 176.600 0.028 0.000 0.974 144 E CA 0.462 56.871 56.400 0.016 0.000 0.808 144 E CB 0.011 29.725 29.700 0.024 0.000 0.768 144 E HN 0.459 nan 8.360 nan 0.000 0.453 145 N N 0.986 119.707 118.700 0.035 0.000 2.519 145 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 145 N C 0.416 175.993 175.510 0.113 0.000 1.062 145 N CA 0.641 53.733 53.050 0.069 0.000 0.910 145 N CB -0.101 38.434 38.487 0.080 0.000 0.958 145 N HN 0.243 nan 8.380 nan 0.000 0.445 146 M N 1.559 121.186 119.600 0.044 0.000 2.284 146 M HA 0.026 4.506 4.480 -0.000 0.000 0.351 146 M C -0.105 176.256 176.300 0.102 0.000 1.443 146 M CA 0.739 56.029 55.300 -0.016 0.000 1.031 146 M CB 0.118 32.636 32.600 -0.137 0.000 1.893 146 M HN -0.051 nan 8.290 nan 0.000 0.456 147 N N 1.296 120.172 118.700 0.294 0.000 2.262 147 N HA 0.508 5.248 4.740 -0.000 0.000 0.295 147 N C -1.334 174.287 175.510 0.185 0.000 1.161 147 N CA -0.535 52.631 53.050 0.193 0.000 0.767 147 N CB 2.229 40.809 38.487 0.154 0.000 1.499 147 N HN 0.501 nan 8.380 nan 0.000 0.476 148 S N 0.870 116.628 115.700 0.098 0.000 2.681 148 S HA 0.449 4.919 4.470 -0.000 0.000 0.299 148 S C -1.474 173.161 174.600 0.057 0.000 1.113 148 S CA -1.141 57.106 58.200 0.077 0.000 1.013 148 S CB 2.191 65.417 63.200 0.043 0.000 1.076 148 S HN 0.433 nan 8.310 nan 0.000 0.534 149 P HA -0.140 nan 4.420 nan 0.000 0.219 149 P C 0.810 178.123 177.300 0.022 0.000 1.146 149 P CA 1.164 64.281 63.100 0.029 0.000 0.808 149 P CB 0.251 31.966 31.700 0.026 0.000 0.779 150 E N -0.420 119.794 120.200 0.023 0.000 2.047 150 E HA -0.087 4.262 4.350 -0.000 0.000 0.191 150 E C 2.179 178.790 176.600 0.018 0.000 0.987 150 E CA 1.093 57.503 56.400 0.018 0.000 0.799 150 E CB -0.583 29.127 29.700 0.017 0.000 0.752 150 E HN 0.228 nan 8.360 nan 0.000 0.449 151 M N 0.524 120.138 119.600 0.023 0.000 2.067 151 M HA -0.122 4.358 4.480 -0.000 0.000 0.260 151 M C 2.556 178.867 176.300 0.019 0.000 1.069 151 M CA 0.979 56.293 55.300 0.023 0.000 1.117 151 M CB -1.224 31.395 32.600 0.032 0.000 1.334 151 M HN -0.051 nan 8.290 nan 0.000 0.407 152 V N 0.718 120.644 119.914 0.019 0.000 2.287 152 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 152 V C 2.762 178.860 176.094 0.007 0.000 1.053 152 V CA 2.015 64.321 62.300 0.010 0.000 1.027 152 V CB -1.590 30.235 31.823 0.003 0.000 0.646 152 V HN 0.500 nan 8.190 nan 0.000 0.447 153 A N 0.180 123.005 122.820 0.008 0.000 1.865 153 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 153 A C 2.396 179.984 177.584 0.007 0.000 1.191 153 A CA 2.299 54.340 52.037 0.007 0.000 0.623 153 A CB -0.987 18.018 19.000 0.008 0.000 0.826 153 A HN 0.623 nan 8.150 nan 0.000 0.444 154 A N -1.120 121.705 122.820 0.009 0.000 2.067 154 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 154 A C 2.008 179.597 177.584 0.008 0.000 1.158 154 A CA 2.177 54.219 52.037 0.008 0.000 0.661 154 A CB -0.312 18.694 19.000 0.010 0.000 0.801 154 A HN 0.439 nan 8.150 nan 0.000 0.452 155 K N -0.210 120.195 120.400 0.009 0.000 2.186 155 K HA 0.067 4.387 4.320 -0.000 0.000 0.202 155 K C 1.113 177.716 176.600 0.005 0.000 1.052 155 K CA 0.646 56.938 56.287 0.008 0.000 0.965 155 K CB 0.019 32.525 32.500 0.009 0.000 0.746 155 K HN 0.507 nan 8.250 nan 0.000 0.457 156 R N 0.000 120.502 120.500 0.004 0.000 2.786 156 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 156 R CA 0.000 56.101 56.100 0.002 0.000 0.921 156 R CB 0.000 30.300 30.300 0.000 0.000 0.687 156 R HN 0.000 nan 8.270 nan 0.000 0.535