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 3ofd_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 L N 3.020 124.181 121.223 -0.104 0.000 4.667 2 L HA -0.215 4.125 4.340 -0.000 0.000 0.580 2 L C -0.401 176.209 176.870 -0.435 0.000 0.972 2 L CA 1.564 56.257 54.840 -0.246 0.000 0.460 2 L CB -1.118 40.722 42.059 -0.365 0.000 0.381 2 L HN 0.554 nan 8.230 nan 0.000 1.164 3 Q N 2.954 122.559 119.800 -0.326 0.000 2.805 3 Q HA 0.448 4.788 4.340 -0.000 0.000 0.257 3 Q C -2.906 173.017 176.000 -0.129 0.000 0.977 3 Q CA -1.686 53.854 55.803 -0.439 0.000 0.901 3 Q CB 1.202 29.473 28.738 -0.778 0.000 1.778 3 Q HN 0.284 nan 8.270 nan 0.000 0.441 4 P HA -0.092 nan 4.420 nan 0.000 0.263 4 P C -0.012 177.178 177.300 -0.183 0.000 1.175 4 P CA 0.095 63.117 63.100 -0.130 0.000 0.761 4 P CB 0.904 32.483 31.700 -0.200 0.000 0.794 5 K N 3.677 124.019 120.400 -0.096 0.000 2.032 5 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 5 K C 1.205 177.765 176.600 -0.068 0.000 1.048 5 K CA 1.593 57.838 56.287 -0.071 0.000 0.927 5 K CB 0.055 32.528 32.500 -0.046 0.000 0.712 5 K HN 0.708 nan 8.250 nan 0.000 0.441 6 R N -3.165 117.295 120.500 -0.066 0.000 2.846 6 R HA 0.612 4.952 4.340 -0.000 0.000 0.263 6 R C -1.199 175.084 176.300 -0.029 0.000 1.080 6 R CA -0.951 55.128 56.100 -0.035 0.000 0.961 6 R CB 1.418 31.704 30.300 -0.023 0.000 1.231 6 R HN -0.151 nan 8.270 nan 0.000 0.465 7 T N 0.548 115.109 114.554 0.012 0.000 3.579 7 T HA 0.158 4.508 4.350 -0.000 0.000 0.360 7 T C -0.582 174.121 174.700 0.005 0.000 1.285 7 T CA -0.769 61.357 62.100 0.043 0.000 1.127 7 T CB 1.616 70.562 68.868 0.130 0.000 1.244 7 T HN 0.537 nan 8.240 nan 0.000 0.476 8 K N 1.337 121.697 120.400 -0.066 0.000 2.633 8 K HA 0.243 4.563 4.320 -0.000 0.000 0.193 8 K C -0.587 175.570 176.600 -0.738 0.000 1.033 8 K CA 0.575 56.656 56.287 -0.343 0.000 0.980 8 K CB -0.363 31.918 32.500 -0.364 0.000 0.800 8 K HN 0.441 nan 8.250 nan 0.000 0.493 9 F N -1.000 118.976 119.950 0.043 0.000 2.607 9 F HA 0.328 4.855 4.527 -0.000 0.000 0.322 9 F C 0.945 176.786 175.800 0.069 0.000 1.176 9 F CA -1.002 57.020 58.000 0.035 0.000 0.977 9 F CB 1.585 40.592 39.000 0.011 0.000 1.242 9 F HN -0.357 nan 8.300 nan 0.000 0.465 10 R N 1.482 122.101 120.500 0.198 0.000 2.062 10 R HA 0.078 4.418 4.340 -0.000 0.000 0.229 10 R C -0.229 176.112 176.300 0.069 0.000 1.128 10 R CA 0.965 57.146 56.100 0.134 0.000 0.960 10 R CB 0.100 30.443 30.300 0.072 0.000 0.855 10 R HN 0.525 nan 8.270 nan 0.000 0.432 11 K N 0.216 120.644 120.400 0.048 0.000 2.443 11 K HA 0.362 4.682 4.320 -0.000 0.000 0.252 11 K C -0.349 176.229 176.600 -0.037 0.000 0.933 11 K CA -0.325 55.941 56.287 -0.035 0.000 0.792 11 K CB 2.863 35.331 32.500 -0.054 0.000 1.185 11 K HN -0.122 nan 8.250 nan 0.000 0.425 12 M N 1.145 120.713 119.600 -0.055 0.000 2.154 12 M HA 0.221 4.701 4.480 -0.000 0.000 0.251 12 M C 1.213 177.478 176.300 -0.059 0.000 1.200 12 M CA -0.084 55.171 55.300 -0.074 0.000 0.967 12 M CB 0.541 33.126 32.600 -0.026 0.000 1.362 12 M HN 0.721 nan 8.290 nan 0.000 0.522 13 H N -0.247 118.791 119.070 -0.054 0.000 2.281 13 H HA -0.007 4.549 4.556 -0.000 0.000 0.310 13 H C 1.385 176.686 175.328 -0.045 0.000 1.052 13 H CA 1.724 57.742 56.048 -0.049 0.000 1.331 13 H CB 0.482 30.215 29.762 -0.049 0.000 1.419 13 H HN 0.505 nan 8.280 nan 0.000 0.518 14 K N -2.463 118.005 120.400 0.113 0.000 1.580 14 K HA 0.026 4.346 4.320 -0.000 0.000 0.094 14 K C 0.831 177.446 176.600 0.025 0.000 2.352 14 K CA 0.682 56.990 56.287 0.036 0.000 1.084 14 K CB -0.174 32.334 32.500 0.013 0.000 2.614 14 K HN 0.539 nan 8.250 nan 0.000 0.379 15 G N 2.185 111.004 108.800 0.031 0.000 2.582 15 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.300 15 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.300 15 G C -0.693 174.211 174.900 0.008 0.000 1.300 15 G CA 1.117 46.228 45.100 0.018 0.000 0.959 15 G HN 0.715 nan 8.290 nan 0.000 0.548 16 R N -2.055 118.452 120.500 0.010 0.000 3.429 16 R HA 0.252 4.592 4.340 -0.000 0.000 0.277 16 R C -1.379 174.928 176.300 0.012 0.000 0.978 16 R CA -0.867 55.239 56.100 0.009 0.000 0.891 16 R CB -0.176 30.126 30.300 0.003 0.000 1.299 16 R HN 0.549 nan 8.270 nan 0.000 0.541 17 N N 0.874 119.583 118.700 0.014 0.000 2.503 17 N HA 0.328 5.068 4.740 -0.000 0.000 0.267 17 N C -0.404 175.113 175.510 0.012 0.000 1.214 17 N CA -0.344 52.715 53.050 0.015 0.000 0.959 17 N CB 0.604 39.102 38.487 0.018 0.000 1.142 17 N HN 0.420 nan 8.380 nan 0.000 0.455 18 R N 0.783 121.290 120.500 0.012 0.000 2.583 18 R HA 0.292 4.632 4.340 -0.000 0.000 0.329 18 R C 0.238 176.545 176.300 0.011 0.000 1.166 18 R CA -0.403 55.702 56.100 0.010 0.000 1.264 18 R CB -0.009 30.295 30.300 0.007 0.000 1.324 18 R HN 0.893 nan 8.270 nan 0.000 0.684 19 G N 1.197 110.005 108.800 0.013 0.000 2.894 19 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.247 19 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.247 19 G C -0.211 174.697 174.900 0.013 0.000 1.442 19 G CA -0.500 44.609 45.100 0.014 0.000 0.897 19 G HN 0.335 nan 8.290 nan 0.000 0.550 20 L N -2.104 119.128 121.223 0.014 0.000 3.000 20 L HA -0.014 4.326 4.340 -0.000 0.000 0.682 20 L C 1.443 178.322 176.870 0.014 0.000 1.047 20 L CA 1.244 56.092 54.840 0.013 0.000 1.334 20 L CB -2.280 39.785 42.059 0.010 0.000 1.859 20 L HN 2.416 nan 8.230 nan 0.000 0.890 21 A N 3.726 126.556 122.820 0.016 0.000 2.325 21 A HA 0.484 4.804 4.320 -0.000 0.000 0.260 21 A C 1.120 178.714 177.584 0.016 0.000 1.133 21 A CA 0.356 52.404 52.037 0.018 0.000 0.801 21 A CB 0.282 19.294 19.000 0.020 0.000 1.092 21 A HN 0.698 nan 8.150 nan 0.000 0.504 22 Q N -1.059 118.751 119.800 0.017 0.000 2.245 22 Q HA 0.151 4.491 4.340 -0.000 0.000 0.250 22 Q C 0.705 176.715 176.000 0.018 0.000 0.830 22 Q CA 0.853 56.665 55.803 0.015 0.000 0.950 22 Q CB 0.444 29.190 28.738 0.013 0.000 1.124 22 Q HN 0.803 nan 8.270 nan 0.000 0.502 23 G N 0.932 109.746 108.800 0.024 0.000 3.444 23 G HA2 0.358 4.318 3.960 -0.000 0.000 0.315 23 G HA3 0.358 4.318 3.960 -0.000 0.000 0.315 23 G C 0.355 175.275 174.900 0.033 0.000 1.079 23 G CA -0.077 45.043 45.100 0.033 0.000 1.500 23 G HN -0.039 nan 8.290 nan 0.000 0.518 24 T N 0.839 115.407 114.554 0.025 0.000 2.755 24 T HA -0.001 4.349 4.350 -0.000 0.000 0.251 24 T C 1.074 175.789 174.700 0.024 0.000 1.044 24 T CA 0.507 62.621 62.100 0.023 0.000 1.154 24 T CB -0.044 68.832 68.868 0.014 0.000 0.866 24 T HN 0.351 nan 8.240 nan 0.000 0.416 25 D N 1.284 121.692 120.400 0.013 0.000 2.372 25 D HA 0.178 4.818 4.640 -0.000 0.000 0.243 25 D C -0.156 176.159 176.300 0.026 0.000 1.297 25 D CA -0.112 53.890 54.000 0.004 0.000 0.958 25 D CB 0.474 41.262 40.800 -0.019 0.000 1.114 25 D HN 0.001 nan 8.370 nan 0.000 0.496 26 V N 1.141 121.064 119.914 0.015 0.000 2.284 26 V HA 0.088 4.208 4.120 -0.000 0.000 0.260 26 V C 0.964 177.075 176.094 0.029 0.000 1.084 26 V CA -0.189 62.145 62.300 0.056 0.000 0.894 26 V CB 0.528 32.370 31.823 0.032 0.000 1.119 26 V HN 0.375 nan 8.190 nan 0.000 0.484 27 S N 2.398 118.126 115.700 0.046 0.000 2.631 27 S HA 0.334 4.804 4.470 -0.000 0.000 0.217 27 S C 0.715 174.989 174.600 -0.543 0.000 0.958 27 S CA 0.465 58.545 58.200 -0.199 0.000 0.920 27 S CB -0.113 62.940 63.200 -0.246 0.000 0.776 27 S HN 0.727 nan 8.310 nan 0.000 0.517 28 F N -0.105 119.735 119.950 -0.183 0.000 1.881 28 F HA 0.382 4.909 4.527 0.000 0.000 0.233 28 F C 1.590 177.322 175.800 -0.113 0.000 1.186 28 F CA -0.337 57.427 58.000 -0.393 0.000 1.298 28 F CB -0.572 37.840 39.000 -0.980 0.000 1.756 28 F HN 0.122 nan 8.300 nan 0.000 0.431 29 G N 0.010 109.104 108.800 0.489 0.000 2.557 29 G HA2 0.372 4.332 3.960 -0.000 0.000 0.292 29 G HA3 0.372 4.332 3.960 -0.000 0.000 0.292 29 G C 0.568 175.614 174.900 0.242 0.000 1.237 29 G CA 0.187 45.660 45.100 0.622 0.000 0.978 29 G HN 0.262 nan 8.290 nan 0.000 0.498 30 S N -1.539 114.234 115.700 0.122 0.000 2.558 30 S HA 0.291 4.761 4.470 -0.000 0.000 0.217 30 S C 0.044 174.348 174.600 -0.493 0.000 0.975 30 S CA 0.014 58.095 58.200 -0.199 0.000 0.912 30 S CB -0.074 62.955 63.200 -0.286 0.000 0.776 30 S HN 0.294 nan 8.310 nan 0.000 0.526 31 F N 0.587 120.587 119.950 0.083 0.000 2.556 31 F HA 0.728 5.255 4.527 0.000 0.000 0.314 31 F C 0.585 176.460 175.800 0.126 0.000 1.106 31 F CA -0.673 57.322 58.000 -0.007 0.000 0.911 31 F CB 2.220 41.188 39.000 -0.053 0.000 1.190 31 F HN 0.166 nan 8.300 nan 0.000 0.448 32 G N 1.730 110.702 108.800 0.286 0.000 2.727 32 G HA2 0.667 4.627 3.960 -0.000 0.000 0.289 32 G HA3 0.667 4.627 3.960 -0.000 0.000 0.289 32 G C -2.414 172.776 174.900 0.482 0.000 1.418 32 G CA -0.805 44.558 45.100 0.438 0.000 0.818 32 G HN 0.628 nan 8.290 nan 0.000 0.486 33 L N 0.715 122.145 121.223 0.345 0.000 2.342 33 L HA 0.527 4.867 4.340 -0.000 0.000 0.276 33 L C -0.209 176.737 176.870 0.127 0.000 0.997 33 L CA -0.911 54.050 54.840 0.201 0.000 0.838 33 L CB 1.655 43.583 42.059 -0.219 0.000 1.224 33 L HN 0.420 nan 8.230 nan 0.000 0.416 34 K N 2.278 122.758 120.400 0.134 0.000 2.219 34 K HA 0.416 4.736 4.320 -0.000 0.000 0.258 34 K C 0.638 177.284 176.600 0.076 0.000 1.008 34 K CA 0.805 57.148 56.287 0.093 0.000 0.928 34 K CB 1.617 34.172 32.500 0.090 0.000 0.983 34 K HN 0.623 nan 8.250 nan 0.000 0.484 35 A N 1.921 124.774 122.820 0.056 0.000 1.819 35 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 35 A C -0.136 177.478 177.584 0.050 0.000 1.226 35 A CA 1.273 53.337 52.037 0.046 0.000 0.608 35 A CB -0.595 18.425 19.000 0.034 0.000 0.877 35 A HN 0.747 nan 8.150 nan 0.000 0.452 36 V N -0.793 119.149 119.914 0.046 0.000 5.775 36 V HA 0.176 4.296 4.120 -0.000 0.000 0.276 36 V C 0.375 176.493 176.094 0.040 0.000 0.650 36 V CA 0.931 63.259 62.300 0.045 0.000 0.954 36 V CB -2.449 29.408 31.823 0.057 0.000 1.077 36 V HN 2.322 nan 8.190 nan 0.000 0.455 37 G N 3.025 111.844 108.800 0.033 0.000 2.334 37 G HA2 0.312 4.272 3.960 -0.000 0.000 0.566 37 G HA3 0.312 4.272 3.960 -0.000 0.000 0.566 37 G C -0.988 173.929 174.900 0.027 0.000 1.413 37 G CA -0.536 44.581 45.100 0.029 0.000 0.993 37 G HN 0.787 nan 8.290 nan 0.000 0.642 38 R N -0.162 120.353 120.500 0.025 0.000 2.828 38 R HA 0.913 5.253 4.340 -0.000 0.000 0.264 38 R C 0.473 176.788 176.300 0.025 0.000 1.022 38 R CA -0.314 55.800 56.100 0.024 0.000 1.021 38 R CB 1.878 32.191 30.300 0.021 0.000 1.163 38 R HN 2.202 nan 8.270 nan 0.000 0.494 39 G N 0.459 109.275 108.800 0.026 0.000 2.350 39 G HA2 0.065 4.025 3.960 -0.000 0.000 0.282 39 G HA3 0.065 4.025 3.960 -0.000 0.000 0.282 39 G C -1.773 173.147 174.900 0.035 0.000 1.314 39 G CA -1.161 43.957 45.100 0.030 0.000 0.915 39 G HN 0.664 nan 8.290 nan 0.000 0.499 40 R N -0.791 119.735 120.500 0.043 0.000 2.534 40 R HA 0.758 5.098 4.340 -0.000 0.000 0.301 40 R C -1.391 174.946 176.300 0.061 0.000 0.961 40 R CA -0.919 55.213 56.100 0.054 0.000 0.871 40 R CB 1.973 32.312 30.300 0.065 0.000 1.170 40 R HN 0.312 nan 8.270 nan 0.000 0.446 41 L N 2.715 123.972 121.223 0.056 0.000 2.264 41 L HA 0.254 4.594 4.340 -0.000 0.000 0.287 41 L C 0.102 177.016 176.870 0.073 0.000 1.039 41 L CA 0.079 54.950 54.840 0.052 0.000 0.829 41 L CB 1.804 43.879 42.059 0.027 0.000 1.211 41 L HN 0.740 nan 8.230 nan 0.000 0.427 42 T N 2.429 117.036 114.554 0.088 0.000 2.946 42 T HA 0.031 4.381 4.350 -0.000 0.000 0.311 42 T C 1.528 176.280 174.700 0.087 0.000 1.063 42 T CA 0.533 62.707 62.100 0.123 0.000 1.139 42 T CB 1.083 69.975 68.868 0.040 0.000 0.994 42 T HN 0.761 nan 8.240 nan 0.000 0.547 43 A N 4.317 127.214 122.820 0.128 0.000 2.042 43 A HA -0.191 4.129 4.320 -0.000 0.000 0.222 43 A C 2.317 179.921 177.584 0.033 0.000 1.167 43 A CA 1.568 53.642 52.037 0.061 0.000 0.649 43 A CB -0.292 18.782 19.000 0.124 0.000 0.809 43 A HN 0.858 nan 8.150 nan 0.000 0.457 44 R N -1.361 119.161 120.500 0.038 0.000 2.075 44 R HA -0.001 4.339 4.340 -0.000 0.000 0.220 44 R C 2.425 178.735 176.300 0.016 0.000 1.118 44 R CA 0.941 57.051 56.100 0.016 0.000 0.986 44 R CB -0.401 29.896 30.300 -0.006 0.000 0.884 44 R HN 0.648 nan 8.270 nan 0.000 0.439 45 Q N 1.075 120.884 119.800 0.015 0.000 2.082 45 Q HA -0.227 4.113 4.340 -0.000 0.000 0.211 45 Q C 2.317 178.350 176.000 0.054 0.000 1.002 45 Q CA 2.284 58.101 55.803 0.023 0.000 0.868 45 Q CB -0.476 28.278 28.738 0.026 0.000 0.931 45 Q HN 0.509 nan 8.270 nan 0.000 0.414 46 I N -2.023 118.589 120.570 0.070 0.000 2.353 46 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 46 I C 2.191 178.403 176.117 0.158 0.000 1.119 46 I CA 1.293 62.676 61.300 0.139 0.000 1.417 46 I CB -0.383 37.648 38.000 0.050 0.000 1.078 46 I HN 0.065 nan 8.210 nan 0.000 0.421 47 E N 1.809 122.054 120.200 0.075 0.000 2.107 47 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 47 E C 2.327 178.952 176.600 0.041 0.000 0.982 47 E CA 1.452 57.888 56.400 0.060 0.000 0.809 47 E CB 0.024 29.740 29.700 0.027 0.000 0.756 47 E HN 0.612 nan 8.360 nan 0.000 0.459 48 A N 1.076 123.911 122.820 0.025 0.000 1.898 48 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 48 A C 2.381 179.953 177.584 -0.019 0.000 1.181 48 A CA 1.874 53.912 52.037 0.002 0.000 0.620 48 A CB -0.539 18.460 19.000 -0.002 0.000 0.819 48 A HN 0.281 nan 8.150 nan 0.000 0.442 49 A N -0.601 122.210 122.820 -0.014 0.000 2.015 49 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 49 A C 2.248 179.687 177.584 -0.242 0.000 1.163 49 A CA 1.533 53.508 52.037 -0.103 0.000 0.646 49 A CB -0.439 18.528 19.000 -0.054 0.000 0.806 49 A HN 0.521 nan 8.150 nan 0.000 0.448 50 R N -0.403 120.028 120.500 -0.114 0.000 2.075 50 R HA -0.063 4.277 4.340 -0.000 0.000 0.226 50 R C 2.412 178.676 176.300 -0.059 0.000 1.114 50 R CA 1.243 57.283 56.100 -0.100 0.000 0.972 50 R CB -0.285 30.101 30.300 0.142 0.000 0.869 50 R HN 0.572 nan 8.270 nan 0.000 0.437 51 R N 0.235 120.718 120.500 -0.028 0.000 2.070 51 R HA -0.097 4.243 4.340 -0.000 0.000 0.233 51 R C 2.045 178.325 176.300 -0.033 0.000 1.137 51 R CA 1.776 57.864 56.100 -0.020 0.000 0.945 51 R CB -0.392 29.901 30.300 -0.010 0.000 0.845 51 R HN 0.248 nan 8.270 nan 0.000 0.430 52 A N 1.218 124.011 122.820 -0.045 0.000 2.019 52 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 52 A C 2.191 179.748 177.584 -0.045 0.000 1.164 52 A CA 1.487 53.498 52.037 -0.043 0.000 0.644 52 A CB -0.573 18.400 19.000 -0.046 0.000 0.805 52 A HN 0.631 nan 8.150 nan 0.000 0.449 53 M N -0.823 118.736 119.600 -0.069 0.000 2.123 53 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 53 M C 1.863 178.156 176.300 -0.011 0.000 1.069 53 M CA 2.311 57.588 55.300 -0.039 0.000 1.133 53 M CB -0.508 32.025 32.600 -0.111 0.000 1.356 53 M HN 0.272 nan 8.290 nan 0.000 0.415 54 T N 0.525 115.067 114.554 -0.021 0.000 2.881 54 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 54 T C 1.732 176.419 174.700 -0.021 0.000 1.068 54 T CA 1.371 63.461 62.100 -0.016 0.000 1.131 54 T CB -0.329 68.531 68.868 -0.014 0.000 0.871 54 T HN 0.343 nan 8.240 nan 0.000 0.479 55 R N 1.617 122.104 120.500 -0.022 0.000 2.073 55 R HA 0.058 4.398 4.340 -0.000 0.000 0.234 55 R C 2.440 178.725 176.300 -0.026 0.000 1.134 55 R CA 1.703 57.789 56.100 -0.022 0.000 0.952 55 R CB -1.023 29.263 30.300 -0.022 0.000 0.850 55 R HN 0.369 nan 8.270 nan 0.000 0.433 56 A N -0.044 122.759 122.820 -0.028 0.000 1.845 56 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 56 A C 2.259 179.817 177.584 -0.042 0.000 1.195 56 A CA 2.240 54.255 52.037 -0.036 0.000 0.616 56 A CB -1.266 17.710 19.000 -0.040 0.000 0.832 56 A HN 0.294 nan 8.150 nan 0.000 0.443 57 V N -2.927 116.960 119.914 -0.044 0.000 2.568 57 V HA -0.127 3.993 4.120 -0.000 0.000 0.253 57 V C 1.085 177.155 176.094 -0.039 0.000 1.072 57 V CA 1.820 64.090 62.300 -0.050 0.000 1.084 57 V CB -1.403 30.389 31.823 -0.052 0.000 0.676 57 V HN 0.674 nan 8.190 nan 0.000 0.469 58 K N -0.774 119.607 120.400 -0.032 0.000 1.860 58 K HA -0.289 4.031 4.320 -0.000 0.000 0.320 58 K C 0.681 177.265 176.600 -0.027 0.000 1.716 58 K CA 1.610 57.881 56.287 -0.027 0.000 0.609 58 K CB -0.958 31.526 32.500 -0.025 0.000 0.915 58 K HN 0.428 nan 8.250 nan 0.000 0.766 59 R N 2.560 123.045 120.500 -0.024 0.000 3.688 59 R HA 0.043 4.383 4.340 -0.000 0.000 0.194 59 R C -0.704 175.580 176.300 -0.027 0.000 1.677 59 R CA 0.511 56.597 56.100 -0.023 0.000 1.351 59 R CB -0.255 30.035 30.300 -0.018 0.000 1.338 59 R HN 0.214 nan 8.270 nan 0.000 0.731 60 Q N 0.121 119.900 119.800 -0.034 0.000 2.309 60 Q HA 0.393 4.733 4.340 -0.000 0.000 0.273 60 Q C -0.290 175.680 176.000 -0.051 0.000 1.040 60 Q CA -0.372 55.408 55.803 -0.038 0.000 0.834 60 Q CB 2.465 31.180 28.738 -0.038 0.000 1.345 60 Q HN 0.625 nan 8.270 nan 0.000 0.414 61 G N 1.950 110.719 108.800 -0.051 0.000 2.642 61 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.231 61 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.231 61 G C -1.026 173.797 174.900 -0.129 0.000 1.338 61 G CA -0.164 44.893 45.100 -0.071 0.000 0.883 61 G HN 0.507 nan 8.290 nan 0.000 0.570 62 K N -1.040 119.230 120.400 -0.216 0.000 2.328 62 K HA 0.834 5.154 4.320 -0.000 0.000 0.246 62 K C -1.131 175.175 176.600 -0.489 0.000 0.955 62 K CA -0.846 55.177 56.287 -0.440 0.000 0.817 62 K CB 1.469 33.537 32.500 -0.720 0.000 1.208 62 K HN 0.650 nan 8.250 nan 0.000 0.432 63 I N 3.374 123.612 120.570 -0.552 0.000 2.500 63 I HA 0.410 4.580 4.170 -0.000 0.000 0.286 63 I C -1.195 174.722 176.117 -0.332 0.000 1.063 63 I CA -0.277 60.842 61.300 -0.302 0.000 1.062 63 I CB 1.018 38.979 38.000 -0.064 0.000 1.223 63 I HN 0.457 nan 8.210 nan 0.000 0.435 64 W N 6.704 128.060 121.300 0.094 0.000 2.655 64 W HA 0.704 5.364 4.660 0.000 0.000 0.358 64 W C -0.570 175.941 176.519 -0.012 0.000 1.100 64 W CA -0.861 56.472 57.345 -0.019 0.000 1.195 64 W CB 1.546 30.907 29.460 -0.164 0.000 1.403 64 W HN 0.121 nan 8.180 nan 0.000 0.589 65 I N 1.786 122.444 120.570 0.147 0.000 2.500 65 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 65 I C 0.972 177.047 176.117 -0.070 0.000 1.063 65 I CA -0.638 60.636 61.300 -0.043 0.000 1.062 65 I CB 2.360 40.328 38.000 -0.053 0.000 1.223 65 I HN 0.361 nan 8.210 nan 0.000 0.435 66 R N 2.949 123.385 120.500 -0.106 0.000 2.173 66 R HA 0.110 4.450 4.340 -0.000 0.000 0.208 66 R C 0.440 176.723 176.300 -0.028 0.000 1.035 66 R CA 0.603 56.661 56.100 -0.069 0.000 1.004 66 R CB 0.455 30.734 30.300 -0.034 0.000 0.917 66 R HN 0.565 nan 8.270 nan 0.000 0.462 67 V N -0.373 119.497 119.914 -0.072 0.000 2.408 67 V HA 0.330 4.450 4.120 -0.000 0.000 0.267 67 V C -0.561 175.548 176.094 0.025 0.000 1.047 67 V CA -0.579 61.704 62.300 -0.029 0.000 0.937 67 V CB 0.442 32.215 31.823 -0.083 0.000 0.999 67 V HN -0.058 nan 8.190 nan 0.000 0.472 68 F N 7.500 127.416 119.950 -0.058 0.000 2.444 68 F HA 0.630 5.157 4.527 -0.000 0.000 0.342 68 F C -1.354 174.437 175.800 -0.016 0.000 1.121 68 F CA -2.076 55.897 58.000 -0.046 0.000 0.997 68 F CB 2.337 41.306 39.000 -0.051 0.000 1.130 68 F HN 0.417 nan 8.300 nan 0.000 0.454 69 P HA -0.308 nan 4.420 nan 0.000 0.214 69 P C 0.549 177.876 177.300 0.045 0.000 1.099 69 P CA 2.589 65.541 63.100 -0.246 0.000 0.976 69 P CB 0.055 31.453 31.700 -0.504 0.000 0.774 70 D N -2.829 117.667 120.400 0.160 0.000 4.555 70 D HA -0.232 4.408 4.640 -0.000 0.000 0.183 70 D C 0.252 176.742 176.300 0.318 0.000 0.666 70 D CA 2.017 56.188 54.000 0.284 0.000 1.462 70 D CB -1.527 39.426 40.800 0.255 0.000 0.915 70 D HN 0.221 nan 8.370 nan 0.000 0.477 71 K N 1.502 122.053 120.400 0.251 0.000 2.524 71 K HA 0.084 4.404 4.320 -0.000 0.000 0.279 71 K C -2.035 174.739 176.600 0.290 0.000 0.993 71 K CA -0.215 56.208 56.287 0.227 0.000 1.030 71 K CB 0.942 33.507 32.500 0.109 0.000 0.891 71 K HN -0.002 nan 8.250 nan 0.000 0.488 72 P HA -0.026 nan 4.420 nan 0.000 0.206 72 P C -0.628 176.374 177.300 -0.497 0.000 1.085 72 P CA 0.012 62.897 63.100 -0.358 0.000 0.746 72 P CB 0.168 31.670 31.700 -0.329 0.000 0.586 73 I N -2.643 117.655 120.570 -0.453 0.000 6.396 73 I HA -0.085 4.085 4.170 -0.000 0.000 0.311 73 I C -0.577 175.251 176.117 -0.482 0.000 1.825 73 I CA 0.054 61.068 61.300 -0.476 0.000 2.037 73 I CB -1.746 35.833 38.000 -0.701 0.000 3.482 73 I HN 0.308 nan 8.210 nan 0.000 0.170 74 T N 3.592 117.975 114.554 -0.285 0.000 2.924 74 T HA 0.937 5.287 4.350 -0.000 0.000 0.291 74 T C -0.492 174.145 174.700 -0.105 0.000 1.045 74 T CA -0.819 61.164 62.100 -0.194 0.000 1.015 74 T CB 3.213 71.998 68.868 -0.138 0.000 1.103 74 T HN 0.477 nan 8.240 nan 0.000 0.496 75 E N 0.458 120.623 120.200 -0.058 0.000 2.291 75 E HA 0.301 4.651 4.350 -0.000 0.000 0.276 75 E C -1.178 175.416 176.600 -0.010 0.000 0.896 75 E CA -0.809 55.584 56.400 -0.011 0.000 0.774 75 E CB 2.619 32.341 29.700 0.037 0.000 1.227 75 E HN 0.579 nan 8.360 nan 0.000 0.413 76 K N 3.211 123.606 120.400 -0.007 0.000 2.350 76 K HA 0.166 4.486 4.320 -0.000 0.000 0.279 76 K C -1.852 174.748 176.600 0.001 0.000 1.027 76 K CA -1.246 55.038 56.287 -0.005 0.000 0.969 76 K CB 0.517 33.015 32.500 -0.004 0.000 0.954 76 K HN 0.201 nan 8.250 nan 0.000 0.474 77 P HA -0.161 nan 4.420 nan 0.000 0.248 77 P C 0.467 177.769 177.300 0.003 0.000 1.331 77 P CA -0.096 63.006 63.100 0.003 0.000 0.699 77 P CB 0.259 31.960 31.700 0.002 0.000 1.196 78 L N -1.741 119.483 121.223 0.002 0.000 3.013 78 L HA 0.330 4.670 4.340 -0.000 0.000 0.181 78 L C 1.180 178.050 176.870 0.001 0.000 1.369 78 L CA 0.620 55.461 54.840 0.002 0.000 1.743 78 L CB -1.020 41.039 42.059 0.001 0.000 1.790 78 L HN 0.050 nan 8.230 nan 0.000 0.899 79 A N 0.811 123.632 122.820 0.001 0.000 2.916 79 A HA 0.292 4.612 4.320 -0.000 0.000 0.254 79 A C -0.150 177.434 177.584 0.000 0.000 1.544 79 A CA 0.077 52.114 52.037 0.001 0.000 1.224 79 A CB -0.964 18.037 19.000 0.000 0.000 1.012 79 A HN 0.171 nan 8.150 nan 0.000 0.636 80 V N 0.325 120.239 119.914 0.000 0.000 2.435 80 V HA 0.481 4.601 4.120 -0.000 0.000 0.290 80 V C 0.287 176.381 176.094 -0.000 0.000 1.030 80 V CA -1.022 61.278 62.300 0.000 0.000 0.881 80 V CB 1.177 32.999 31.823 -0.000 0.000 0.983 80 V HN 0.769 nan 8.190 nan 0.000 0.445 81 R N 5.623 126.123 120.500 -0.000 0.000 2.784 81 R HA 0.327 4.667 4.340 -0.000 0.000 0.266 81 R C 0.339 176.638 176.300 -0.001 0.000 1.044 81 R CA -0.177 55.923 56.100 -0.000 0.000 1.151 81 R CB 0.256 30.556 30.300 -0.000 0.000 1.037 81 R HN 0.643 nan 8.270 nan 0.000 0.478 82 M N 0.509 120.109 119.600 -0.001 0.000 2.163 82 M HA 0.157 4.637 4.480 -0.000 0.000 0.305 82 M C 0.959 177.259 176.300 -0.001 0.000 1.166 82 M CA 0.159 55.458 55.300 -0.001 0.000 1.132 82 M CB 0.498 33.097 32.600 -0.002 0.000 1.413 82 M HN 0.883 nan 8.290 nan 0.000 0.478 83 G N 2.095 110.895 108.800 -0.001 0.000 2.372 83 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.290 83 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.290 83 G C 0.377 175.277 174.900 0.001 0.000 0.965 83 G CA 0.203 45.303 45.100 0.000 0.000 1.263 83 G HN 0.619 nan 8.290 nan 0.000 0.498 84 K N -0.229 120.171 120.400 0.001 0.000 2.589 84 K HA 0.456 4.776 4.320 -0.000 0.000 0.198 84 K C 0.787 177.388 176.600 0.002 0.000 1.114 84 K CA 0.484 56.772 56.287 0.001 0.000 1.070 84 K CB 0.850 33.350 32.500 0.001 0.000 0.860 84 K HN 1.808 nan 8.250 nan 0.000 0.536 85 G N 1.282 110.083 108.800 0.002 0.000 2.335 85 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.592 85 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.592 85 G C -1.539 173.361 174.900 -0.000 0.000 1.442 85 G CA -1.042 44.059 45.100 0.002 0.000 0.976 85 G HN 0.015 nan 8.290 nan 0.000 0.652 86 K N 1.143 121.542 120.400 -0.000 0.000 2.171 86 K HA 0.503 4.823 4.320 -0.000 0.000 0.274 86 K C 1.207 177.797 176.600 -0.018 0.000 1.110 86 K CA 0.222 56.505 56.287 -0.007 0.000 0.952 86 K CB -0.239 32.260 32.500 -0.003 0.000 1.309 86 K HN 1.224 nan 8.250 nan 0.000 0.414 87 G N 3.593 112.382 108.800 -0.019 0.000 2.469 87 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.229 87 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.229 87 G C -0.041 174.834 174.900 -0.041 0.000 1.222 87 G CA -0.318 44.767 45.100 -0.024 0.000 0.861 87 G HN 0.912 nan 8.290 nan 0.000 0.538 88 N N -0.853 117.822 118.700 -0.041 0.000 2.263 88 N HA 0.298 5.038 4.740 -0.000 0.000 0.239 88 N C 0.275 175.724 175.510 -0.102 0.000 1.317 88 N CA -0.159 52.855 53.050 -0.060 0.000 0.909 88 N CB 0.336 38.799 38.487 -0.039 0.000 1.171 88 N HN 0.607 nan 8.380 nan 0.000 0.492 89 V N -3.483 116.341 119.914 -0.151 0.000 2.732 89 V HA 0.291 4.411 4.120 -0.000 0.000 0.297 89 V C 0.519 176.489 176.094 -0.206 0.000 1.060 89 V CA -0.259 61.880 62.300 -0.270 0.000 1.038 89 V CB 0.844 32.402 31.823 -0.441 0.000 1.003 89 V HN 0.850 nan 8.190 nan 0.000 0.481 90 E N 1.686 121.753 120.200 -0.222 0.000 2.467 90 E HA 0.235 4.585 4.350 -0.000 0.000 0.213 90 E C -0.691 175.956 176.600 0.079 0.000 0.823 90 E CA 0.276 56.659 56.400 -0.030 0.000 1.233 90 E CB 1.423 31.175 29.700 0.087 0.000 1.233 90 E HN 0.920 nan 8.360 nan 0.000 0.585 91 Y N -2.445 117.711 120.300 -0.241 0.000 2.713 91 Y HA 0.519 5.069 4.550 -0.000 0.000 0.335 91 Y C -1.869 173.854 175.900 -0.294 0.000 1.222 91 Y CA -1.892 56.118 58.100 -0.150 0.000 1.061 91 Y CB 0.185 38.629 38.460 -0.027 0.000 1.314 91 Y HN -0.220 nan 8.280 nan 0.000 0.453 92 W N 1.072 122.383 121.300 0.020 0.000 2.576 92 W HA 0.817 5.477 4.660 -0.000 0.000 0.360 92 W C -0.910 175.609 176.519 -0.000 0.000 1.109 92 W CA -1.108 56.191 57.345 -0.076 0.000 1.237 92 W CB 1.800 31.234 29.460 -0.044 0.000 1.369 92 W HN 0.545 nan 8.180 nan 0.000 0.609 93 V N 0.824 120.855 119.914 0.195 0.000 3.098 93 V HA 0.775 4.895 4.120 -0.000 0.000 0.294 93 V C -1.685 174.468 176.094 0.099 0.000 1.351 93 V CA -1.042 61.342 62.300 0.139 0.000 0.999 93 V CB 1.891 33.797 31.823 0.139 0.000 1.104 93 V HN 0.808 nan 8.190 nan 0.000 0.438 94 A N 6.045 128.906 122.820 0.068 0.000 2.399 94 A HA 0.705 5.025 4.320 -0.000 0.000 0.327 94 A C -0.766 176.846 177.584 0.048 0.000 1.367 94 A CA -0.579 51.493 52.037 0.059 0.000 0.842 94 A CB 0.358 19.381 19.000 0.038 0.000 1.142 94 A HN 1.010 nan 8.150 nan 0.000 0.495 95 L N 3.452 124.705 121.223 0.049 0.000 2.894 95 L HA -0.055 4.285 4.340 -0.000 0.000 0.286 95 L C 0.579 177.469 176.870 0.033 0.000 1.077 95 L CA 0.989 55.853 54.840 0.040 0.000 1.070 95 L CB -1.634 40.447 42.059 0.036 0.000 1.470 95 L HN 0.658 nan 8.230 nan 0.000 0.452 96 I N 1.802 122.388 120.570 0.028 0.000 2.664 96 I HA 0.667 4.837 4.170 -0.000 0.000 0.308 96 I C -0.043 176.087 176.117 0.023 0.000 0.984 96 I CA -0.608 60.705 61.300 0.021 0.000 1.213 96 I CB 1.477 39.484 38.000 0.011 0.000 1.379 96 I HN 0.619 nan 8.210 nan 0.000 0.501 97 Q N 2.907 122.719 119.800 0.021 0.000 2.528 97 Q HA 0.612 4.952 4.340 -0.000 0.000 0.289 97 Q C -2.984 173.030 176.000 0.023 0.000 1.091 97 Q CA -2.430 53.386 55.803 0.022 0.000 0.797 97 Q CB 0.716 29.466 28.738 0.020 0.000 1.466 97 Q HN 0.390 nan 8.270 nan 0.000 0.436 98 P HA 0.066 nan 4.420 nan 0.000 0.258 98 P C 0.589 177.905 177.300 0.027 0.000 1.172 98 P CA 2.167 65.284 63.100 0.027 0.000 0.762 98 P CB -0.031 31.684 31.700 0.025 0.000 0.764 99 G N 2.897 111.716 108.800 0.031 0.000 2.491 99 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.203 99 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.203 99 G C 0.003 174.921 174.900 0.031 0.000 1.052 99 G CA -0.559 44.560 45.100 0.031 0.000 0.675 99 G HN 0.454 nan 8.290 nan 0.000 0.504 100 K N 1.782 122.197 120.400 0.026 0.000 2.440 100 K HA 0.229 4.549 4.320 -0.000 0.000 0.275 100 K C 0.548 177.161 176.600 0.021 0.000 1.082 100 K CA 0.352 56.651 56.287 0.020 0.000 1.135 100 K CB 0.703 33.211 32.500 0.012 0.000 0.864 100 K HN 0.766 nan 8.250 nan 0.000 0.479 101 V N 6.547 126.479 119.914 0.029 0.000 2.470 101 V HA -0.048 4.072 4.120 -0.000 0.000 0.276 101 V C 1.261 177.349 176.094 -0.010 0.000 1.040 101 V CA -0.293 62.031 62.300 0.041 0.000 1.008 101 V CB 0.203 32.073 31.823 0.078 0.000 0.990 101 V HN 0.523 nan 8.190 nan 0.000 0.477 102 L N 6.962 128.161 121.223 -0.040 0.000 2.022 102 L HA 0.195 4.535 4.340 -0.000 0.000 0.204 102 L C 0.607 177.239 176.870 -0.397 0.000 1.076 102 L CA 1.634 56.325 54.840 -0.248 0.000 0.749 102 L CB -1.434 40.516 42.059 -0.181 0.000 0.903 102 L HN 0.676 nan 8.230 nan 0.000 0.439 103 Y N -1.324 118.952 120.300 -0.039 0.000 2.686 103 Y HA 0.617 5.167 4.550 -0.000 0.000 0.330 103 Y C 0.183 176.216 175.900 0.223 0.000 1.082 103 Y CA -1.135 56.985 58.100 0.032 0.000 1.158 103 Y CB 1.142 39.529 38.460 -0.121 0.000 1.333 103 Y HN -0.000 nan 8.280 nan 0.000 0.519 104 E N 0.182 120.721 120.200 0.565 0.000 2.449 104 E HA 0.563 4.913 4.350 -0.000 0.000 0.278 104 E C -1.614 175.288 176.600 0.502 0.000 0.992 104 E CA -1.049 55.711 56.400 0.599 0.000 0.807 104 E CB 3.272 33.332 29.700 0.601 0.000 1.350 104 E HN 0.506 nan 8.360 nan 0.000 0.462 105 M N 0.550 120.379 119.600 0.381 0.000 2.719 105 M HA 0.332 4.812 4.480 -0.000 0.000 0.291 105 M C -1.102 175.316 176.300 0.197 0.000 1.264 105 M CA 0.081 55.482 55.300 0.170 0.000 0.811 105 M CB 1.935 34.540 32.600 0.007 0.000 1.756 105 M HN 0.522 nan 8.290 nan 0.000 0.464 106 D N -1.016 119.447 120.400 0.104 0.000 1.852 106 D HA 0.179 4.819 4.640 -0.000 0.000 0.559 106 D C 0.692 177.053 176.300 0.102 0.000 0.873 106 D CA 0.704 54.793 54.000 0.148 0.000 1.045 106 D CB 0.140 41.001 40.800 0.101 0.000 1.579 106 D HN 0.711 nan 8.370 nan 0.000 0.509 107 G N 0.974 109.789 108.800 0.025 0.000 3.496 107 G HA2 0.457 4.417 3.960 -0.000 0.000 0.273 107 G HA3 0.457 4.417 3.960 -0.000 0.000 0.273 107 G C -0.271 174.633 174.900 0.007 0.000 1.279 107 G CA 0.353 45.461 45.100 0.013 0.000 1.041 107 G HN 0.372 nan 8.290 nan 0.000 0.539 108 V N -0.715 119.214 119.914 0.026 0.000 2.872 108 V HA 0.346 4.466 4.120 -0.000 0.000 0.257 108 V C -2.670 173.406 176.094 -0.030 0.000 1.698 108 V CA -1.430 60.863 62.300 -0.012 0.000 0.913 108 V CB 2.248 34.032 31.823 -0.064 0.000 1.269 108 V HN 0.129 nan 8.190 nan 0.000 0.463 109 P HA 0.216 nan 4.420 nan 0.000 0.272 109 P C -0.586 176.565 177.300 -0.247 0.000 1.248 109 P CA -0.124 62.995 63.100 0.032 0.000 0.799 109 P CB 0.243 31.982 31.700 0.065 0.000 0.997 110 E N 0.332 120.378 120.200 -0.258 0.000 1.833 110 E HA -0.015 4.335 4.350 -0.000 0.000 0.258 110 E C 0.149 176.628 176.600 -0.201 0.000 1.257 110 E CA 0.046 56.218 56.400 -0.380 0.000 1.003 110 E CB -0.071 29.628 29.700 -0.002 0.000 1.068 110 E HN 0.360 nan 8.360 nan 0.000 0.422 111 E N 2.764 122.808 120.200 -0.260 0.000 2.876 111 E HA -0.076 4.274 4.350 -0.000 0.000 0.286 111 E C 0.846 177.313 176.600 -0.223 0.000 1.128 111 E CA -0.319 55.963 56.400 -0.198 0.000 2.071 111 E CB -0.708 28.919 29.700 -0.122 0.000 2.256 111 E HN 0.336 nan 8.360 nan 0.000 1.056 112 L N 1.140 122.248 121.223 -0.192 0.000 2.456 112 L HA 0.241 4.581 4.340 -0.000 0.000 0.224 112 L C 1.563 178.284 176.870 -0.248 0.000 1.148 112 L CA 1.922 56.654 54.840 -0.179 0.000 0.825 112 L CB -0.949 41.032 42.059 -0.130 0.000 0.937 112 L HN 0.404 nan 8.230 nan 0.000 0.450 113 A N 0.379 122.990 122.820 -0.348 0.000 1.843 113 A HA -0.170 4.150 4.320 -0.000 0.000 0.213 113 A C 2.398 179.650 177.584 -0.553 0.000 1.239 113 A CA 0.977 52.725 52.037 -0.482 0.000 0.606 113 A CB -0.623 17.967 19.000 -0.683 0.000 0.903 113 A HN 0.382 nan 8.150 nan 0.000 0.455 114 R N -0.508 119.616 120.500 -0.625 0.000 2.117 114 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 114 R C 1.955 177.937 176.300 -0.531 0.000 1.143 114 R CA 1.744 57.204 56.100 -1.066 0.000 0.968 114 R CB -0.153 29.383 30.300 -1.273 0.000 0.863 114 R HN 0.561 nan 8.270 nan 0.000 0.444 115 E N -0.351 119.639 120.200 -0.350 0.000 2.285 115 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 115 E C 1.434 177.962 176.600 -0.120 0.000 0.997 115 E CA 0.804 57.083 56.400 -0.201 0.000 0.845 115 E CB 0.249 29.850 29.700 -0.165 0.000 0.782 115 E HN 0.477 nan 8.360 nan 0.000 0.491 116 A N 0.077 122.815 122.820 -0.138 0.000 2.067 116 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 116 A C 1.189 178.893 177.584 0.200 0.000 1.156 116 A CA 0.390 52.411 52.037 -0.027 0.000 0.683 116 A CB -0.237 18.715 19.000 -0.081 0.000 0.808 116 A HN 0.112 nan 8.150 nan 0.000 0.455 117 F N -0.367 119.530 119.950 -0.088 0.000 2.663 117 F HA 0.290 4.817 4.527 -0.000 0.000 0.299 117 F C 1.726 177.480 175.800 -0.077 0.000 1.143 117 F CA -0.053 57.917 58.000 -0.049 0.000 1.387 117 F CB 0.202 39.253 39.000 0.086 0.000 1.019 117 F HN 0.150 nan 8.300 nan 0.000 0.523 118 K N -0.016 120.427 120.400 0.071 0.000 2.387 118 K HA 0.204 4.524 4.320 -0.000 0.000 0.197 118 K C 1.465 178.062 176.600 -0.005 0.000 1.127 118 K CA 0.312 56.601 56.287 0.003 0.000 0.950 118 K CB 0.204 32.676 32.500 -0.048 0.000 1.017 118 K HN 0.342 nan 8.250 nan 0.000 0.519 119 L N 0.562 121.782 121.223 -0.005 0.000 2.653 119 L HA 0.204 4.544 4.340 -0.000 0.000 0.231 119 L C 1.110 177.963 176.870 -0.030 0.000 1.153 119 L CA 0.149 54.978 54.840 -0.019 0.000 0.933 119 L CB 0.265 42.310 42.059 -0.023 0.000 1.175 119 L HN 0.082 nan 8.230 nan 0.000 0.473 120 A N -1.564 121.234 122.820 -0.037 0.000 1.977 120 A HA 0.353 4.673 4.320 -0.000 0.000 0.197 120 A C 2.114 179.639 177.584 -0.099 0.000 1.554 120 A CA 0.605 52.581 52.037 -0.101 0.000 1.037 120 A CB -0.249 18.637 19.000 -0.191 0.000 1.083 120 A HN 0.272 nan 8.150 nan 0.000 0.471 121 A N 0.453 123.236 122.820 -0.061 0.000 1.978 121 A HA 0.175 4.495 4.320 -0.000 0.000 0.220 121 A C 2.033 179.607 177.584 -0.016 0.000 1.170 121 A CA 1.861 53.880 52.037 -0.031 0.000 0.636 121 A CB -0.730 18.276 19.000 0.009 0.000 0.810 121 A HN 1.206 nan 8.150 nan 0.000 0.448 122 A N -1.260 121.549 122.820 -0.018 0.000 2.265 122 A HA 0.165 4.485 4.320 -0.000 0.000 0.213 122 A C 1.396 178.972 177.584 -0.014 0.000 1.255 122 A CA 0.569 52.599 52.037 -0.012 0.000 0.862 122 A CB -0.112 18.880 19.000 -0.013 0.000 0.852 122 A HN 0.304 nan 8.150 nan 0.000 0.484 123 K N -0.623 119.766 120.400 -0.018 0.000 2.374 123 K HA 0.342 4.662 4.320 -0.000 0.000 0.202 123 K C 0.077 176.679 176.600 0.002 0.000 1.040 123 K CA 0.104 56.383 56.287 -0.013 0.000 1.085 123 K CB 0.212 32.698 32.500 -0.024 0.000 0.873 123 K HN 0.462 nan 8.250 nan 0.000 0.539 124 L N 1.881 123.110 121.223 0.010 0.000 2.400 124 L HA 0.323 4.663 4.340 -0.000 0.000 0.264 124 L C -1.330 175.551 176.870 0.019 0.000 1.061 124 L CA -1.512 53.344 54.840 0.026 0.000 0.799 124 L CB 0.444 42.527 42.059 0.040 0.000 1.240 124 L HN -0.152 nan 8.230 nan 0.000 0.461 125 P HA 0.283 nan 4.420 nan 0.000 0.280 125 P C -0.862 176.451 177.300 0.023 0.000 1.431 125 P CA 0.191 63.302 63.100 0.019 0.000 1.058 125 P CB 0.321 32.033 31.700 0.020 0.000 1.521 126 I N -2.659 117.927 120.570 0.027 0.000 2.644 126 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 126 I C -0.221 175.915 176.117 0.033 0.000 1.180 126 I CA -2.071 59.246 61.300 0.028 0.000 1.040 126 I CB 1.315 39.333 38.000 0.030 0.000 1.255 126 I HN -0.224 nan 8.210 nan 0.000 0.422 127 K N 2.834 123.253 120.400 0.031 0.000 2.513 127 K HA 0.243 4.563 4.320 -0.000 0.000 0.275 127 K C -0.157 176.471 176.600 0.047 0.000 1.025 127 K CA 0.333 56.642 56.287 0.037 0.000 1.125 127 K CB -0.616 31.905 32.500 0.035 0.000 0.843 127 K HN 0.857 nan 8.250 nan 0.000 0.486 128 T N -0.496 114.093 114.554 0.058 0.000 2.916 128 T HA 0.417 4.767 4.350 -0.000 0.000 0.292 128 T C -0.360 174.404 174.700 0.107 0.000 1.055 128 T CA -0.846 61.299 62.100 0.076 0.000 1.009 128 T CB 2.153 71.064 68.868 0.072 0.000 1.118 128 T HN 0.581 nan 8.240 nan 0.000 0.497 129 T N 0.343 114.978 114.554 0.135 0.000 2.910 129 T HA 0.652 5.002 4.350 -0.000 0.000 0.287 129 T C -1.550 173.328 174.700 0.297 0.000 1.050 129 T CA -0.665 61.548 62.100 0.188 0.000 1.011 129 T CB 0.994 69.951 68.868 0.148 0.000 1.195 129 T HN 0.519 nan 8.240 nan 0.000 0.540 130 F N 2.129 122.166 119.950 0.145 0.000 2.385 130 F HA 0.678 5.205 4.527 -0.000 0.000 0.336 130 F C -0.572 175.344 175.800 0.193 0.000 1.100 130 F CA -0.699 57.423 58.000 0.204 0.000 1.116 130 F CB 0.887 39.990 39.000 0.173 0.000 1.166 130 F HN 0.199 nan 8.300 nan 0.000 0.511 131 V N 4.632 124.315 119.914 -0.384 0.000 2.789 131 V HA 0.370 4.490 4.120 -0.000 0.000 0.311 131 V C 0.190 176.074 176.094 -0.349 0.000 1.073 131 V CA -0.297 61.862 62.300 -0.234 0.000 0.921 131 V CB 1.610 33.401 31.823 -0.054 0.000 1.009 131 V HN 0.966 nan 8.190 nan 0.000 0.426 132 T N 1.152 115.596 114.554 -0.184 0.000 3.699 132 T HA 0.258 4.608 4.350 -0.000 0.000 0.195 132 T C 0.991 175.526 174.700 -0.275 0.000 0.717 132 T CA 0.897 62.875 62.100 -0.204 0.000 2.349 132 T CB 0.461 69.273 68.868 -0.093 0.000 2.324 132 T HN 0.635 nan 8.240 nan 0.000 0.330 133 K N -0.677 119.591 120.400 -0.221 0.000 2.665 133 K HA 0.217 4.537 4.320 -0.000 0.000 0.197 133 K C -0.872 175.661 176.600 -0.112 0.000 1.463 133 K CA 0.493 56.661 56.287 -0.198 0.000 1.107 133 K CB 0.598 32.940 32.500 -0.263 0.000 1.584 133 K HN 0.674 nan 8.250 nan 0.000 0.558 134 T N 0.945 115.445 114.554 -0.090 0.000 0.543 134 T HA -0.110 4.240 4.350 -0.000 0.000 0.774 134 T C 0.549 175.215 174.700 -0.056 0.000 0.992 134 T CA 0.331 62.396 62.100 -0.058 0.000 4.075 134 T CB -0.485 68.355 68.868 -0.046 0.000 2.302 134 T HN 0.072 nan 8.240 nan 0.000 0.398 135 V N 3.538 123.426 119.914 -0.043 0.000 2.296 135 V HA 0.157 4.277 4.120 -0.000 0.000 0.200 135 V C 1.637 177.707 176.094 -0.039 0.000 1.006 135 V CA 1.189 63.465 62.300 -0.039 0.000 1.108 135 V CB -0.148 31.658 31.823 -0.028 0.000 0.695 135 V HN 0.876 nan 8.190 nan 0.000 0.468 136 M N 0.000 119.581 119.600 -0.031 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 136 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411