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 1ob9_1_A DATA FIRST_RESID 6 DATA SEQUENCE GKNAERELVS ILRGEGFNAV RIPTSNSSPN PLPDIFATKG NTLLSIECKS DATA SEQUENCE TWENKVKVKE HQVRKLLDFL SMFTMKGVPL IAIKFKQVHE WRVLVPEKAE DATA SEQUENCE DIIVTIDNSI PIEDLFKILE KRIE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 6 G C 0.000 174.915 174.900 0.024 0.000 0.946 6 G CA 0.000 45.109 45.100 0.016 0.000 0.502 7 K N 0.327 120.739 120.400 0.020 0.000 2.103 7 K HA -0.102 4.231 4.320 0.022 0.000 0.207 7 K C 2.191 178.807 176.600 0.026 0.000 1.048 7 K CA 1.810 58.108 56.287 0.018 0.000 0.930 7 K CB 0.049 32.557 32.500 0.014 0.000 0.716 7 K HN 0.329 nan 8.250 nan 0.000 0.444 8 N N 0.183 118.905 118.700 0.035 0.000 2.207 8 N HA -0.093 4.660 4.740 0.022 0.000 0.182 8 N C 1.684 177.242 175.510 0.081 0.000 1.020 8 N CA 1.211 54.289 53.050 0.046 0.000 0.858 8 N CB -0.247 38.265 38.487 0.043 0.000 0.991 8 N HN 0.240 nan 8.380 nan 0.000 0.427 9 A N 1.629 124.512 122.820 0.105 0.000 1.902 9 A HA -0.141 4.193 4.320 0.022 0.000 0.217 9 A C 2.115 179.842 177.584 0.239 0.000 1.181 9 A CA 1.282 53.459 52.037 0.233 0.000 0.623 9 A CB -0.475 18.628 19.000 0.172 0.000 0.818 9 A HN 0.297 nan 8.150 nan 0.000 0.443 10 E N -0.523 119.741 120.200 0.107 0.000 2.051 10 E HA -0.198 4.165 4.350 0.022 0.000 0.192 10 E C 2.340 178.918 176.600 -0.038 0.000 0.991 10 E CA 1.213 57.622 56.400 0.016 0.000 0.799 10 E CB -0.179 29.519 29.700 -0.004 0.000 0.748 10 E HN 0.525 nan 8.360 nan 0.000 0.449 11 R N 0.607 121.101 120.500 -0.010 0.000 2.120 11 R HA -0.163 4.191 4.340 0.022 0.000 0.234 11 R C 2.361 178.639 176.300 -0.037 0.000 1.123 11 R CA 1.296 57.380 56.100 -0.028 0.000 0.975 11 R CB -0.139 30.157 30.300 -0.008 0.000 0.866 11 R HN 0.250 nan 8.270 nan 0.000 0.446 12 E N 0.699 120.903 120.200 0.007 0.000 2.047 12 E HA -0.197 4.166 4.350 0.022 0.000 0.191 12 E C 1.890 178.384 176.600 -0.177 0.000 0.987 12 E CA 0.793 57.199 56.400 0.010 0.000 0.799 12 E CB 0.033 29.847 29.700 0.190 0.000 0.752 12 E HN 0.106 nan 8.360 nan 0.000 0.449 13 L N 0.649 121.659 121.223 -0.355 0.000 2.046 13 L HA -0.155 4.199 4.340 0.022 0.000 0.208 13 L C 2.302 178.944 176.870 -0.379 0.000 1.077 13 L CA 1.353 55.787 54.840 -0.676 0.000 0.747 13 L CB -0.578 40.991 42.059 -0.818 0.000 0.896 13 L HN 0.060 nan 8.230 nan 0.000 0.432 14 V N -0.789 118.976 119.914 -0.248 0.000 2.324 14 V HA -0.324 3.809 4.120 0.022 0.000 0.250 14 V C 2.570 178.574 176.094 -0.149 0.000 1.060 14 V CA 2.020 64.209 62.300 -0.185 0.000 1.042 14 V CB -0.783 30.952 31.823 -0.146 0.000 0.650 14 V HN 0.539 nan 8.190 nan 0.000 0.450 15 S N -0.422 115.202 115.700 -0.127 0.000 2.383 15 S HA -0.060 4.423 4.470 0.022 0.000 0.227 15 S C 1.859 176.402 174.600 -0.095 0.000 1.026 15 S CA 1.447 59.593 58.200 -0.089 0.000 0.981 15 S CB -0.283 62.882 63.200 -0.058 0.000 0.818 15 S HN 0.511 nan 8.310 nan 0.000 0.472 16 I N 1.229 121.717 120.570 -0.137 0.000 2.252 16 I HA -0.161 4.023 4.170 0.022 0.000 0.245 16 I C 2.036 178.098 176.117 -0.091 0.000 1.102 16 I CA 0.983 62.216 61.300 -0.111 0.000 1.385 16 I CB -0.341 37.539 38.000 -0.199 0.000 1.064 16 I HN 0.235 nan 8.210 nan 0.000 0.414 17 L N 0.213 121.358 121.223 -0.130 0.000 2.017 17 L HA -0.222 4.131 4.340 0.022 0.000 0.208 17 L C 2.746 179.584 176.870 -0.053 0.000 1.073 17 L CA 1.540 56.301 54.840 -0.130 0.000 0.745 17 L CB -0.554 41.393 42.059 -0.187 0.000 0.894 17 L HN 0.144 nan 8.230 nan 0.000 0.432 18 R N -0.312 120.153 120.500 -0.058 0.000 2.096 18 R HA -0.117 4.237 4.340 0.022 0.000 0.235 18 R C 2.265 178.534 176.300 -0.051 0.000 1.127 18 R CA 1.225 57.301 56.100 -0.040 0.000 0.968 18 R CB -0.638 29.630 30.300 -0.053 0.000 0.861 18 R HN 0.439 nan 8.270 nan 0.000 0.440 19 G N 0.210 108.971 108.800 -0.064 0.000 2.534 19 G HA2 -0.233 3.740 3.960 0.022 0.000 0.217 19 G HA3 -0.233 3.740 3.960 0.022 0.000 0.217 19 G C 1.238 176.079 174.900 -0.098 0.000 1.128 19 G CA 0.247 45.308 45.100 -0.065 0.000 0.784 19 G HN 0.228 nan 8.290 nan 0.000 0.542 20 E N -0.070 120.036 120.200 -0.157 0.000 2.478 20 E HA 0.252 4.615 4.350 0.022 0.000 0.194 20 E C 1.726 178.229 176.600 -0.161 0.000 1.045 20 E CA 0.778 57.016 56.400 -0.270 0.000 0.868 20 E CB -0.226 29.024 29.700 -0.750 0.000 0.885 20 E HN 0.357 nan 8.360 nan 0.000 0.505 21 G N -0.768 107.975 108.800 -0.095 0.000 2.168 21 G HA2 -0.222 3.751 3.960 0.022 0.000 0.197 21 G HA3 -0.222 3.751 3.960 0.022 0.000 0.197 21 G C -0.103 174.691 174.900 -0.176 0.000 0.997 21 G CA -0.113 44.903 45.100 -0.139 0.000 0.658 21 G HN 0.148 nan 8.290 nan 0.000 0.513 22 F N 1.877 121.726 119.950 -0.168 0.000 2.396 22 F HA 0.430 4.971 4.527 0.022 0.000 0.343 22 F C 0.959 176.688 175.800 -0.119 0.000 1.104 22 F CA -0.816 57.106 58.000 -0.130 0.000 1.161 22 F CB 0.732 39.653 39.000 -0.132 0.000 1.146 22 F HN -0.092 nan 8.300 nan 0.000 0.522 23 N N 2.339 121.070 118.700 0.051 0.000 2.475 23 N HA 0.425 5.178 4.740 0.022 0.000 0.267 23 N C -0.658 174.829 175.510 -0.038 0.000 1.169 23 N CA 0.097 53.143 53.050 -0.007 0.000 0.947 23 N CB 1.179 39.655 38.487 -0.019 0.000 1.061 23 N HN 0.649 nan 8.380 nan 0.000 0.466 24 A N 2.225 124.970 122.820 -0.126 0.000 2.435 24 A HA 0.721 5.054 4.320 0.022 0.000 0.304 24 A C -0.852 176.534 177.584 -0.330 0.000 1.064 24 A CA -0.563 51.329 52.037 -0.241 0.000 0.727 24 A CB 1.480 20.371 19.000 -0.181 0.000 1.284 24 A HN 0.334 nan 8.150 nan 0.000 0.415 25 V N 1.994 121.594 119.914 -0.523 0.000 2.777 25 V HA 0.423 4.557 4.120 0.022 0.000 0.306 25 V C -0.156 175.729 176.094 -0.348 0.000 1.112 25 V CA -0.712 61.314 62.300 -0.458 0.000 0.917 25 V CB 1.951 33.408 31.823 -0.611 0.000 1.018 25 V HN 0.979 nan 8.190 nan 0.000 0.426 26 R N 3.296 123.692 120.500 -0.174 0.000 2.490 26 R HA 0.596 4.949 4.340 0.022 0.000 0.280 26 R C -0.840 175.447 176.300 -0.022 0.000 1.077 26 R CA -0.283 55.762 56.100 -0.092 0.000 1.065 26 R CB 1.010 31.273 30.300 -0.062 0.000 1.003 26 R HN 0.574 nan 8.270 nan 0.000 0.470 27 I N 5.377 125.952 120.570 0.009 0.000 2.354 27 I HA 0.200 4.383 4.170 0.022 0.000 0.292 27 I C -1.254 174.872 176.117 0.015 0.000 0.989 27 I CA -2.147 59.178 61.300 0.042 0.000 1.188 27 I CB 1.910 39.942 38.000 0.053 0.000 1.342 27 I HN 0.489 nan 8.210 nan 0.000 0.457 28 P HA -0.074 nan 4.420 nan 0.000 0.210 28 P C 1.065 178.372 177.300 0.012 0.000 1.192 28 P CA 1.345 64.454 63.100 0.014 0.000 0.913 28 P CB 0.222 31.933 31.700 0.019 0.000 0.774 29 T N 0.370 114.933 114.554 0.016 0.000 3.223 29 T HA 0.150 4.513 4.350 0.022 0.000 0.259 29 T C 0.326 175.034 174.700 0.014 0.000 1.015 29 T CA -0.108 62.001 62.100 0.015 0.000 0.908 29 T CB -0.851 68.028 68.868 0.018 0.000 1.054 29 T HN -0.011 nan 8.240 nan 0.000 0.567 30 S N 3.548 119.252 115.700 0.007 0.000 3.205 30 S HA 0.002 4.486 4.470 0.022 0.000 0.381 30 S C 0.447 175.052 174.600 0.008 0.000 1.122 30 S CA 0.172 58.371 58.200 -0.001 0.000 1.485 30 S CB -0.368 62.820 63.200 -0.020 0.000 1.058 30 S HN 0.437 nan 8.310 nan 0.000 0.570 31 N N 0.762 119.474 118.700 0.020 0.000 2.457 31 N HA 0.286 5.040 4.740 0.022 0.000 0.290 31 N C 0.850 176.392 175.510 0.053 0.000 1.232 31 N CA -0.660 52.408 53.050 0.031 0.000 0.852 31 N CB 1.580 40.086 38.487 0.031 0.000 1.313 31 N HN 0.277 nan 8.380 nan 0.000 0.522 32 S N -0.285 115.458 115.700 0.072 0.000 2.484 32 S HA -0.153 4.330 4.470 0.022 0.000 0.250 32 S C 1.077 175.794 174.600 0.196 0.000 0.995 32 S CA 0.834 59.115 58.200 0.136 0.000 0.967 32 S CB -0.534 62.721 63.200 0.092 0.000 0.752 32 S HN 0.723 nan 8.310 nan 0.000 0.517 33 S N 2.364 118.136 115.700 0.120 0.000 2.545 33 S HA -0.082 4.401 4.470 0.022 0.000 0.268 33 S C -1.044 173.653 174.600 0.163 0.000 1.369 33 S CA -0.105 58.164 58.200 0.115 0.000 1.001 33 S CB 0.204 63.442 63.200 0.063 0.000 0.838 33 S HN 0.185 nan 8.310 nan 0.000 0.520 34 P HA 0.067 nan 4.420 nan 0.000 0.230 34 P C -0.280 177.043 177.300 0.038 0.000 1.168 34 P CA 0.279 63.449 63.100 0.117 0.000 0.793 34 P CB -0.306 31.451 31.700 0.095 0.000 0.851 35 N N 2.811 121.530 118.700 0.032 0.000 2.411 35 N HA 0.031 4.785 4.740 0.022 0.000 0.261 35 N C -2.032 173.482 175.510 0.007 0.000 1.248 35 N CA -0.945 52.120 53.050 0.024 0.000 0.885 35 N CB -0.344 38.162 38.487 0.031 0.000 1.062 35 N HN 0.225 nan 8.380 nan 0.000 0.471 36 P HA 0.122 nan 4.420 nan 0.000 0.249 36 P C -0.769 176.597 177.300 0.110 0.000 1.737 36 P CA 0.255 63.389 63.100 0.056 0.000 1.128 36 P CB -0.089 31.664 31.700 0.088 0.000 1.942 37 L N 5.039 126.264 121.223 0.002 0.000 2.409 37 L HA 0.505 4.858 4.340 0.022 0.000 0.272 37 L C -2.142 174.614 176.870 -0.191 0.000 0.980 37 L CA -2.614 52.164 54.840 -0.103 0.000 0.826 37 L CB 2.933 44.962 42.059 -0.049 0.000 1.268 37 L HN 0.034 nan 8.230 nan 0.000 0.407 38 P HA 0.132 nan 4.420 nan 0.000 0.275 38 P C -0.481 176.724 177.300 -0.158 0.000 1.266 38 P CA -0.315 62.630 63.100 -0.259 0.000 0.793 38 P CB 1.369 32.845 31.700 -0.373 0.000 1.074 39 D N -0.422 119.917 120.400 -0.101 0.000 2.149 39 D HA 0.049 4.702 4.640 0.022 0.000 0.201 39 D C 0.741 177.000 176.300 -0.069 0.000 0.972 39 D CA 1.546 55.506 54.000 -0.065 0.000 0.835 39 D CB 0.091 40.863 40.800 -0.046 0.000 0.966 39 D HN 0.343 nan 8.370 nan 0.000 0.476 40 I N -0.153 120.363 120.570 -0.089 0.000 2.722 40 I HA 0.250 4.433 4.170 0.022 0.000 0.295 40 I C -1.123 174.958 176.117 -0.060 0.000 1.161 40 I CA -1.164 60.072 61.300 -0.106 0.000 1.032 40 I CB 2.385 40.298 38.000 -0.146 0.000 1.244 40 I HN -0.243 nan 8.210 nan 0.000 0.421 41 F N 4.157 124.005 119.950 -0.170 0.000 2.561 41 F HA 0.995 5.536 4.527 0.023 0.000 0.321 41 F C -0.665 175.109 175.800 -0.044 0.000 1.065 41 F CA -0.951 56.978 58.000 -0.119 0.000 0.934 41 F CB 1.645 40.583 39.000 -0.102 0.000 1.215 41 F HN 0.438 nan 8.300 nan 0.000 0.471 42 A N 1.480 124.338 122.820 0.063 0.000 2.549 42 A HA 0.804 5.138 4.320 0.022 0.000 0.297 42 A C -0.844 176.905 177.584 0.275 0.000 1.061 42 A CA -0.277 51.786 52.037 0.043 0.000 0.690 42 A CB 1.369 20.334 19.000 -0.059 0.000 1.287 42 A HN 1.310 nan 8.150 nan 0.000 0.402 43 T N -0.877 113.855 114.554 0.298 0.000 2.906 43 T HA 0.805 5.168 4.350 0.022 0.000 0.295 43 T C -0.826 173.881 174.700 0.012 0.000 1.061 43 T CA -0.748 61.491 62.100 0.231 0.000 1.000 43 T CB 1.882 70.818 68.868 0.113 0.000 1.103 43 T HN 0.841 nan 8.240 nan 0.000 0.486 44 K N 1.184 121.436 120.400 -0.245 0.000 2.619 44 K HA 0.512 4.845 4.320 0.022 0.000 0.251 44 K C 0.718 177.146 176.600 -0.288 0.000 0.987 44 K CA 0.208 56.178 56.287 -0.528 0.000 0.844 44 K CB 0.898 32.570 32.500 -1.380 0.000 1.237 44 K HN 1.321 nan 8.250 nan 0.000 0.447 45 G N 3.528 112.218 108.800 -0.184 0.000 2.611 45 G HA2 -0.404 3.569 3.960 0.022 0.000 0.301 45 G HA3 -0.404 3.569 3.960 0.022 0.000 0.301 45 G C 0.322 175.188 174.900 -0.056 0.000 1.233 45 G CA 0.456 45.494 45.100 -0.105 0.000 0.993 45 G HN 0.757 nan 8.290 nan 0.000 0.553 46 N N 0.891 119.572 118.700 -0.033 0.000 2.314 46 N HA 0.107 4.860 4.740 0.022 0.000 0.200 46 N C -0.003 175.517 175.510 0.017 0.000 1.135 46 N CA 0.698 53.746 53.050 -0.003 0.000 0.835 46 N CB 0.008 38.496 38.487 0.002 0.000 0.989 46 N HN 0.476 nan 8.380 nan 0.000 0.478 47 T N 1.315 115.882 114.554 0.021 0.000 2.799 47 T HA 0.326 4.689 4.350 0.022 0.000 0.286 47 T C -0.580 174.195 174.700 0.125 0.000 0.973 47 T CA -0.377 61.772 62.100 0.082 0.000 1.035 47 T CB 1.805 70.748 68.868 0.126 0.000 0.932 47 T HN 0.067 nan 8.240 nan 0.000 0.469 48 L N 5.291 126.580 121.223 0.109 0.000 2.325 48 L HA 0.584 4.937 4.340 0.022 0.000 0.281 48 L C -1.144 175.811 176.870 0.142 0.000 1.004 48 L CA -0.541 54.364 54.840 0.109 0.000 0.823 48 L CB 0.739 42.770 42.059 -0.046 0.000 1.236 48 L HN 0.559 nan 8.230 nan 0.000 0.415 49 L N 3.843 125.165 121.223 0.166 0.000 2.312 49 L HA 0.525 4.879 4.340 0.022 0.000 0.281 49 L C 0.204 177.151 176.870 0.128 0.000 1.070 49 L CA -0.398 54.500 54.840 0.096 0.000 0.805 49 L CB 1.545 43.586 42.059 -0.031 0.000 1.174 49 L HN 0.677 nan 8.230 nan 0.000 0.434 50 S N 4.140 119.904 115.700 0.107 0.000 2.669 50 S HA 0.646 5.130 4.470 0.022 0.000 0.315 50 S C -0.670 173.932 174.600 0.002 0.000 1.106 50 S CA -0.470 57.782 58.200 0.086 0.000 1.107 50 S CB 0.255 63.586 63.200 0.218 0.000 0.990 50 S HN 0.437 nan 8.310 nan 0.000 0.471 51 I N 3.764 124.303 120.570 -0.052 0.000 2.406 51 I HA 0.394 4.578 4.170 0.022 0.000 0.290 51 I C -0.012 176.070 176.117 -0.059 0.000 0.999 51 I CA -0.596 60.670 61.300 -0.056 0.000 1.124 51 I CB 1.926 39.876 38.000 -0.084 0.000 1.289 51 I HN 0.558 nan 8.210 nan 0.000 0.441 52 E N 5.820 125.998 120.200 -0.037 0.000 2.167 52 E HA 0.302 4.665 4.350 0.022 0.000 0.284 52 E C -1.418 175.175 176.600 -0.012 0.000 1.016 52 E CA -0.522 55.860 56.400 -0.029 0.000 0.817 52 E CB 1.389 31.076 29.700 -0.022 0.000 1.080 52 E HN 0.669 nan 8.360 nan 0.000 0.397 53 C N 5.758 125.057 119.300 -0.002 0.000 2.322 53 C HA 0.588 5.061 4.460 0.022 0.000 0.324 53 C C -0.990 174.019 174.990 0.031 0.000 1.284 53 C CA -0.417 58.629 59.018 0.047 0.000 1.606 53 C CB -0.445 27.324 27.740 0.047 0.000 2.251 53 C HN 0.786 nan 8.230 nan 0.000 0.502 54 K N 3.640 124.048 120.400 0.014 0.000 2.523 54 K HA 0.580 4.914 4.320 0.022 0.000 0.257 54 K C -1.040 175.437 176.600 -0.204 0.000 0.932 54 K CA -0.261 55.977 56.287 -0.082 0.000 0.812 54 K CB 2.383 34.814 32.500 -0.116 0.000 1.326 54 K HN 0.766 nan 8.250 nan 0.000 0.433 55 S N 0.002 115.557 115.700 -0.242 0.000 2.566 55 S HA 0.716 5.199 4.470 0.022 0.000 0.298 55 S C -0.608 173.788 174.600 -0.340 0.000 1.083 55 S CA -0.658 57.298 58.200 -0.407 0.000 0.978 55 S CB 2.259 65.223 63.200 -0.394 0.000 1.073 55 S HN 0.557 nan 8.310 nan 0.000 0.491 56 T N 0.210 114.507 114.554 -0.429 0.000 2.885 56 T HA 0.476 4.840 4.350 0.022 0.000 0.322 56 T C -1.433 173.101 174.700 -0.277 0.000 1.387 56 T CA -0.551 61.392 62.100 -0.262 0.000 1.041 56 T CB 0.828 69.576 68.868 -0.201 0.000 1.287 56 T HN 0.777 nan 8.240 nan 0.000 0.491 57 W N 1.482 122.747 121.300 -0.058 0.000 3.278 57 W HA 0.350 5.021 4.660 0.019 0.000 0.308 57 W C 1.198 177.718 176.519 0.001 0.000 1.253 57 W CA -0.525 56.804 57.345 -0.027 0.000 1.759 57 W CB 0.517 29.964 29.460 -0.022 0.000 1.093 57 W HN 0.527 nan 8.180 nan 0.000 0.648 58 E N 1.073 121.386 120.200 0.190 0.000 2.351 58 E HA -0.018 4.345 4.350 0.022 0.000 0.255 58 E C 1.001 177.716 176.600 0.192 0.000 1.188 58 E CA -0.089 56.401 56.400 0.150 0.000 0.940 58 E CB 0.400 30.163 29.700 0.104 0.000 1.094 58 E HN -0.024 nan 8.360 nan 0.000 0.474 59 N N 0.938 119.734 118.700 0.161 0.000 2.270 59 N HA -0.029 4.724 4.740 0.022 0.000 0.198 59 N C -0.533 175.109 175.510 0.220 0.000 1.117 59 N CA 0.157 53.296 53.050 0.148 0.000 0.845 59 N CB 0.257 38.754 38.487 0.017 0.000 0.980 59 N HN 0.339 nan 8.380 nan 0.000 0.486 60 K N -1.157 119.402 120.400 0.266 0.000 2.556 60 K HA 0.563 4.896 4.320 0.022 0.000 0.274 60 K C -1.849 174.838 176.600 0.145 0.000 0.966 60 K CA -0.843 55.593 56.287 0.248 0.000 0.865 60 K CB 1.931 34.502 32.500 0.117 0.000 1.444 60 K HN -0.183 nan 8.250 nan 0.000 0.433 61 V N 1.128 121.100 119.914 0.097 0.000 2.733 61 V HA 0.366 4.499 4.120 0.022 0.000 0.306 61 V C -0.934 175.171 176.094 0.018 0.000 1.084 61 V CA -0.861 61.442 62.300 0.005 0.000 0.905 61 V CB 1.906 33.669 31.823 -0.100 0.000 1.010 61 V HN 0.810 nan 8.190 nan 0.000 0.424 62 K N 3.201 123.609 120.400 0.012 0.000 2.183 62 K HA 0.758 5.091 4.320 0.022 0.000 0.274 62 K C -1.286 175.319 176.600 0.009 0.000 1.009 62 K CA -0.341 55.955 56.287 0.016 0.000 0.888 62 K CB 1.658 34.169 32.500 0.018 0.000 1.078 62 K HN 0.497 nan 8.250 nan 0.000 0.459 63 V N 4.683 124.605 119.914 0.013 0.000 2.628 63 V HA 0.345 4.479 4.120 0.022 0.000 0.306 63 V C -0.430 175.679 176.094 0.024 0.000 1.045 63 V CA -1.014 61.294 62.300 0.013 0.000 0.905 63 V CB 1.837 33.664 31.823 0.007 0.000 0.997 63 V HN 0.743 nan 8.190 nan 0.000 0.436 64 K N 2.265 122.685 120.400 0.034 0.000 2.098 64 K HA 0.310 4.643 4.320 0.022 0.000 0.261 64 K C 1.130 177.766 176.600 0.060 0.000 0.987 64 K CA -0.384 55.932 56.287 0.049 0.000 0.916 64 K CB 1.520 34.058 32.500 0.064 0.000 1.039 64 K HN 0.822 nan 8.250 nan 0.000 0.455 65 E N 1.040 121.279 120.200 0.065 0.000 2.070 65 E HA -0.325 4.038 4.350 0.022 0.000 0.197 65 E C 1.498 178.151 176.600 0.089 0.000 1.004 65 E CA 1.683 58.122 56.400 0.066 0.000 0.805 65 E CB -0.050 29.689 29.700 0.065 0.000 0.744 65 E HN 0.590 nan 8.360 nan 0.000 0.451 66 H N -0.068 119.011 119.070 0.014 0.000 2.387 66 H HA -0.103 4.466 4.556 0.022 0.000 0.299 66 H C 2.038 177.376 175.328 0.017 0.000 1.099 66 H CA 2.120 58.177 56.048 0.015 0.000 1.315 66 H CB 0.178 29.948 29.762 0.013 0.000 1.380 66 H HN 0.168 nan 8.280 nan 0.000 0.513 67 Q N -0.278 119.527 119.800 0.008 0.000 2.096 67 Q HA -0.029 4.324 4.340 0.022 0.000 0.197 67 Q C 2.724 178.699 176.000 -0.041 0.000 0.964 67 Q CA 1.091 56.867 55.803 -0.045 0.000 0.838 67 Q CB -0.535 28.207 28.738 0.006 0.000 0.906 67 Q HN 0.408 nan 8.270 nan 0.000 0.444 68 V N 1.429 121.338 119.914 -0.008 0.000 2.332 68 V HA -0.248 3.886 4.120 0.022 0.000 0.248 68 V C 2.516 178.609 176.094 -0.002 0.000 1.055 68 V CA 1.969 64.270 62.300 0.001 0.000 1.038 68 V CB -0.598 31.235 31.823 0.016 0.000 0.651 68 V HN 0.300 nan 8.190 nan 0.000 0.450 69 R N 0.185 120.676 120.500 -0.015 0.000 2.096 69 R HA -0.182 4.171 4.340 0.022 0.000 0.235 69 R C 2.388 178.677 176.300 -0.020 0.000 1.127 69 R CA 1.535 57.627 56.100 -0.013 0.000 0.968 69 R CB -0.144 30.146 30.300 -0.017 0.000 0.861 69 R HN 0.510 nan 8.270 nan 0.000 0.440 70 K N 0.293 120.652 120.400 -0.068 0.000 2.063 70 K HA -0.156 4.177 4.320 0.022 0.000 0.208 70 K C 2.101 178.726 176.600 0.041 0.000 1.048 70 K CA 1.513 57.776 56.287 -0.040 0.000 0.928 70 K CB -0.188 32.256 32.500 -0.093 0.000 0.713 70 K HN 0.220 nan 8.250 nan 0.000 0.442 71 L N 0.855 122.094 121.223 0.027 0.000 2.012 71 L HA -0.216 4.137 4.340 0.022 0.000 0.210 71 L C 2.375 179.337 176.870 0.153 0.000 1.073 71 L CA 1.307 56.190 54.840 0.071 0.000 0.748 71 L CB -0.626 41.455 42.059 0.037 0.000 0.891 71 L HN 0.195 nan 8.230 nan 0.000 0.431 72 L N -0.804 120.480 121.223 0.102 0.000 2.072 72 L HA -0.155 4.198 4.340 0.022 0.000 0.205 72 L C 2.203 179.138 176.870 0.107 0.000 1.079 72 L CA 0.904 55.803 54.840 0.097 0.000 0.752 72 L CB -0.712 41.383 42.059 0.059 0.000 0.906 72 L HN 0.217 nan 8.230 nan 0.000 0.436 73 D N 0.045 120.502 120.400 0.096 0.000 2.178 73 D HA -0.202 4.451 4.640 0.022 0.000 0.201 73 D C 1.867 178.245 176.300 0.129 0.000 0.980 73 D CA 1.105 55.154 54.000 0.081 0.000 0.842 73 D CB -0.172 40.661 40.800 0.056 0.000 0.948 73 D HN 0.190 nan 8.370 nan 0.000 0.472 74 F N 1.211 121.192 119.950 0.053 0.000 2.075 74 F HA -0.121 4.419 4.527 0.023 0.000 0.297 74 F C 2.088 178.034 175.800 0.243 0.000 1.113 74 F CA 1.206 59.279 58.000 0.122 0.000 1.218 74 F CB -0.359 38.693 39.000 0.087 0.000 0.984 74 F HN -0.118 nan 8.300 nan 0.000 0.472 75 L N -0.424 120.932 121.223 0.221 0.000 2.127 75 L HA -0.232 4.121 4.340 0.022 0.000 0.211 75 L C 2.358 179.293 176.870 0.109 0.000 1.089 75 L CA 1.451 56.379 54.840 0.146 0.000 0.757 75 L CB -0.840 41.310 42.059 0.152 0.000 0.899 75 L HN 0.114 nan 8.230 nan 0.000 0.434 76 S N -0.596 115.136 115.700 0.053 0.000 2.515 76 S HA -0.040 4.444 4.470 0.022 0.000 0.231 76 S C 1.780 176.336 174.600 -0.074 0.000 0.987 76 S CA 0.906 59.108 58.200 0.004 0.000 0.936 76 S CB -0.099 63.102 63.200 0.002 0.000 0.766 76 S HN 0.384 nan 8.310 nan 0.000 0.528 77 M N 0.058 119.554 119.600 -0.174 0.000 2.558 77 M HA 0.192 4.685 4.480 0.022 0.000 0.255 77 M C -0.644 175.285 176.300 -0.620 0.000 1.113 77 M CA 0.669 55.707 55.300 -0.436 0.000 1.097 77 M CB 0.054 32.253 32.600 -0.669 0.000 1.426 77 M HN 0.129 nan 8.290 nan 0.000 0.488 78 F N -0.624 119.203 119.950 -0.205 0.000 2.492 78 F HA 0.256 4.797 4.527 0.024 0.000 0.327 78 F C 1.474 177.216 175.800 -0.097 0.000 1.079 78 F CA -0.940 56.959 58.000 -0.168 0.000 0.967 78 F CB 1.169 40.038 39.000 -0.218 0.000 1.169 78 F HN -0.082 nan 8.300 nan 0.000 0.472 79 T N -1.848 112.769 114.554 0.106 0.000 3.107 79 T HA 0.227 4.590 4.350 0.022 0.000 0.249 79 T C 0.661 175.400 174.700 0.065 0.000 1.096 79 T CA 0.022 62.156 62.100 0.057 0.000 1.012 79 T CB -0.259 68.624 68.868 0.026 0.000 0.977 79 T HN 0.408 nan 8.240 nan 0.000 0.527 80 M N 1.868 121.522 119.600 0.091 0.000 2.245 80 M HA 0.211 4.705 4.480 0.022 0.000 0.330 80 M C 0.521 176.852 176.300 0.051 0.000 1.098 80 M CA -0.328 55.006 55.300 0.057 0.000 1.172 80 M CB 0.429 33.050 32.600 0.036 0.000 1.467 80 M HN 0.057 nan 8.290 nan 0.000 0.454 81 K N 1.277 121.703 120.400 0.044 0.000 2.491 81 K HA 0.111 4.445 4.320 0.022 0.000 0.279 81 K C -0.282 176.353 176.600 0.059 0.000 1.026 81 K CA 0.145 56.462 56.287 0.050 0.000 1.070 81 K CB 0.143 32.673 32.500 0.050 0.000 0.887 81 K HN 0.831 nan 8.250 nan 0.000 0.481 82 G N 2.764 111.601 108.800 0.062 0.000 2.557 82 G HA2 0.490 4.464 3.960 0.022 0.000 0.310 82 G HA3 0.490 4.464 3.960 0.022 0.000 0.310 82 G C -1.405 173.540 174.900 0.076 0.000 1.328 82 G CA -0.616 44.526 45.100 0.071 0.000 0.945 82 G HN 0.446 nan 8.290 nan 0.000 0.494 83 V N 4.899 124.864 119.914 0.085 0.000 2.376 83 V HA 0.460 4.594 4.120 0.022 0.000 0.287 83 V C -2.119 174.015 176.094 0.067 0.000 1.015 83 V CA -1.669 60.674 62.300 0.072 0.000 0.834 83 V CB 2.115 33.981 31.823 0.072 0.000 1.001 83 V HN 0.675 nan 8.190 nan 0.000 0.428 84 P HA 0.530 nan 4.420 nan 0.000 0.284 84 P C -1.191 176.124 177.300 0.025 0.000 1.253 84 P CA -0.356 62.776 63.100 0.052 0.000 0.800 84 P CB 1.623 33.357 31.700 0.057 0.000 0.961 85 L N 3.268 124.496 121.223 0.008 0.000 2.431 85 L HA 0.483 4.837 4.340 0.022 0.000 0.266 85 L C -0.084 176.782 176.870 -0.007 0.000 0.978 85 L CA -1.000 53.835 54.840 -0.009 0.000 0.822 85 L CB 2.280 44.316 42.059 -0.038 0.000 1.310 85 L HN 0.195 nan 8.230 nan 0.000 0.409 86 I N 2.783 123.354 120.570 0.001 0.000 2.291 86 I HA 0.382 4.566 4.170 0.022 0.000 0.290 86 I C 0.441 176.566 176.117 0.013 0.000 1.050 86 I CA -0.172 61.130 61.300 0.003 0.000 1.245 86 I CB 1.139 39.143 38.000 0.007 0.000 1.405 86 I HN 0.580 nan 8.210 nan 0.000 0.478 87 A N 8.475 131.310 122.820 0.025 0.000 2.249 87 A HA 0.727 5.061 4.320 0.022 0.000 0.314 87 A C -0.366 177.303 177.584 0.143 0.000 1.290 87 A CA -0.420 51.674 52.037 0.095 0.000 0.893 87 A CB 0.613 19.650 19.000 0.062 0.000 1.165 87 A HN 0.503 nan 8.150 nan 0.000 0.530 88 I N 2.213 122.816 120.570 0.056 0.000 2.436 88 I HA 0.318 4.501 4.170 0.022 0.000 0.289 88 I C 0.176 176.012 176.117 -0.469 0.000 1.010 88 I CA -0.529 60.598 61.300 -0.288 0.000 1.098 88 I CB 1.720 39.331 38.000 -0.650 0.000 1.266 88 I HN 0.720 nan 8.210 nan 0.000 0.434 89 K N 6.364 126.223 120.400 -0.902 0.000 2.250 89 K HA 0.325 4.658 4.320 0.022 0.000 0.285 89 K C -0.966 175.142 176.600 -0.821 0.000 1.097 89 K CA -0.389 55.153 56.287 -1.241 0.000 0.913 89 K CB 0.192 31.558 32.500 -1.890 0.000 1.179 89 K HN 0.240 nan 8.250 nan 0.000 0.462 90 F N 4.520 124.187 119.950 -0.472 0.000 2.494 90 F HA 0.108 4.648 4.527 0.021 0.000 0.351 90 F C 1.194 176.717 175.800 -0.462 0.000 1.205 90 F CA 0.054 57.833 58.000 -0.369 0.000 1.125 90 F CB 0.696 39.553 39.000 -0.239 0.000 1.268 90 F HN 0.506 nan 8.300 nan 0.000 0.593 91 K N 1.449 121.542 120.400 -0.511 0.000 2.283 91 K HA -0.148 4.186 4.320 0.022 0.000 0.202 91 K C 1.832 178.057 176.600 -0.624 0.000 1.048 91 K CA 0.848 56.665 56.287 -0.784 0.000 0.948 91 K CB 0.026 31.496 32.500 -1.717 0.000 0.742 91 K HN 0.667 nan 8.250 nan 0.000 0.458 92 Q N 0.187 119.816 119.800 -0.284 0.000 2.096 92 Q HA -0.142 4.211 4.340 0.022 0.000 0.204 92 Q C 1.846 177.622 176.000 -0.372 0.000 0.982 92 Q CA 1.834 57.579 55.803 -0.097 0.000 0.850 92 Q CB 0.024 28.777 28.738 0.026 0.000 0.901 92 Q HN 0.311 nan 8.270 nan 0.000 0.422 93 V N -3.914 115.784 119.914 -0.360 0.000 3.483 93 V HA 0.129 4.263 4.120 0.022 0.000 0.301 93 V C -0.363 175.543 176.094 -0.314 0.000 1.389 93 V CA -0.326 61.773 62.300 -0.335 0.000 1.101 93 V CB -0.371 31.354 31.823 -0.163 0.000 0.971 93 V HN 0.349 nan 8.190 nan 0.000 0.434 94 H N -0.126 118.883 119.070 -0.102 0.000 2.756 94 H HA -0.137 4.426 4.556 0.011 0.000 0.315 94 H C 0.172 175.433 175.328 -0.111 0.000 1.210 94 H CA 1.380 57.348 56.048 -0.133 0.000 1.150 94 H CB -1.570 28.158 29.762 -0.057 0.000 1.463 94 H HN 0.808 nan 8.280 nan 0.000 0.427 95 E N -0.363 119.781 120.200 -0.092 0.000 2.256 95 E HA 0.168 4.532 4.350 0.022 0.000 0.268 95 E C -0.582 175.957 176.600 -0.102 0.000 0.877 95 E CA -0.779 55.604 56.400 -0.027 0.000 0.757 95 E CB 1.320 31.027 29.700 0.012 0.000 1.183 95 E HN 0.163 nan 8.360 nan 0.000 0.418 96 W N 3.355 124.659 121.300 0.007 0.000 2.345 96 W HA 0.269 4.940 4.660 0.017 0.000 0.308 96 W C 0.540 177.057 176.519 -0.004 0.000 1.273 96 W CA -0.280 57.052 57.345 -0.022 0.000 1.243 96 W CB 0.695 30.122 29.460 -0.055 0.000 1.260 96 W HN 0.178 nan 8.180 nan 0.000 0.509 97 R N 2.109 122.766 120.500 0.261 0.000 2.854 97 R HA 0.745 5.098 4.340 0.022 0.000 0.271 97 R C -0.805 175.587 176.300 0.154 0.000 0.994 97 R CA -1.255 54.962 56.100 0.196 0.000 0.945 97 R CB 1.988 32.450 30.300 0.269 0.000 1.194 97 R HN 0.316 nan 8.270 nan 0.000 0.476 98 V N -0.685 119.273 119.914 0.074 0.000 2.876 98 V HA 0.711 4.844 4.120 0.022 0.000 0.312 98 V C -0.997 175.118 176.094 0.036 0.000 1.085 98 V CA -1.037 61.284 62.300 0.035 0.000 0.945 98 V CB 2.033 33.833 31.823 -0.038 0.000 1.017 98 V HN 0.705 nan 8.190 nan 0.000 0.428 99 L N 3.452 124.696 121.223 0.034 0.000 2.385 99 L HA 0.773 5.126 4.340 0.022 0.000 0.273 99 L C -0.929 175.951 176.870 0.017 0.000 0.990 99 L CA -0.692 54.166 54.840 0.030 0.000 0.821 99 L CB 2.091 44.177 42.059 0.046 0.000 1.279 99 L HN 0.691 nan 8.230 nan 0.000 0.412 100 V N 6.324 126.247 119.914 0.014 0.000 2.368 100 V HA 0.337 4.470 4.120 0.022 0.000 0.266 100 V C -1.817 174.290 176.094 0.021 0.000 1.045 100 V CA -1.294 61.016 62.300 0.016 0.000 0.899 100 V CB 0.708 32.541 31.823 0.016 0.000 1.006 100 V HN 0.671 nan 8.190 nan 0.000 0.470 101 P HA 0.208 nan 4.420 nan 0.000 0.271 101 P C 0.495 177.810 177.300 0.025 0.000 1.216 101 P CA -0.113 63.001 63.100 0.024 0.000 0.771 101 P CB 1.401 33.115 31.700 0.025 0.000 0.864 102 E N 1.946 122.160 120.200 0.023 0.000 2.072 102 E HA -0.109 4.254 4.350 0.022 0.000 0.190 102 E C 0.766 177.380 176.600 0.024 0.000 0.982 102 E CA 1.174 57.588 56.400 0.022 0.000 0.803 102 E CB 0.081 29.793 29.700 0.020 0.000 0.755 102 E HN 0.571 nan 8.360 nan 0.000 0.453 103 K N -1.702 118.713 120.400 0.024 0.000 2.617 103 K HA 0.552 4.886 4.320 0.022 0.000 0.293 103 K C -1.636 174.979 176.600 0.026 0.000 1.034 103 K CA -0.744 55.558 56.287 0.025 0.000 0.884 103 K CB 1.034 33.548 32.500 0.022 0.000 1.541 103 K HN -0.089 nan 8.250 nan 0.000 0.409 104 A N 1.532 124.368 122.820 0.027 0.000 2.410 104 A HA 0.347 4.681 4.320 0.022 0.000 0.292 104 A C -0.452 177.149 177.584 0.030 0.000 1.232 104 A CA 0.234 52.288 52.037 0.028 0.000 0.893 104 A CB -0.703 18.314 19.000 0.029 0.000 1.131 104 A HN 0.703 nan 8.150 nan 0.000 0.530 105 E N 1.621 121.838 120.200 0.029 0.000 2.437 105 E HA 0.351 4.714 4.350 0.022 0.000 0.280 105 E C -1.781 174.837 176.600 0.030 0.000 1.044 105 E CA -1.123 55.295 56.400 0.029 0.000 0.826 105 E CB 0.528 30.243 29.700 0.025 0.000 1.358 105 E HN 0.286 nan 8.360 nan 0.000 0.459 106 D N 0.770 121.187 120.400 0.029 0.000 2.424 106 D HA 0.331 4.985 4.640 0.022 0.000 0.244 106 D C -0.372 175.943 176.300 0.025 0.000 1.134 106 D CA 0.493 54.510 54.000 0.028 0.000 0.881 106 D CB 0.562 41.377 40.800 0.025 0.000 1.191 106 D HN 0.305 nan 8.370 nan 0.000 0.445 107 I N 2.504 123.090 120.570 0.026 0.000 2.534 107 I HA 0.291 4.474 4.170 0.022 0.000 0.288 107 I C -0.250 175.885 176.117 0.030 0.000 1.077 107 I CA -0.739 60.577 61.300 0.027 0.000 1.051 107 I CB 1.895 39.911 38.000 0.027 0.000 1.234 107 I HN 0.073 nan 8.210 nan 0.000 0.425 108 I N 6.500 127.090 120.570 0.033 0.000 2.297 108 I HA 0.229 4.413 4.170 0.022 0.000 0.291 108 I C -0.214 175.940 176.117 0.061 0.000 1.033 108 I CA -0.640 60.686 61.300 0.043 0.000 1.253 108 I CB 1.258 39.280 38.000 0.037 0.000 1.396 108 I HN 0.215 nan 8.210 nan 0.000 0.476 109 V N 5.951 125.918 119.914 0.088 0.000 2.461 109 V HA 0.345 4.479 4.120 0.022 0.000 0.275 109 V C 0.635 176.878 176.094 0.248 0.000 1.047 109 V CA -0.271 62.117 62.300 0.146 0.000 0.955 109 V CB 1.074 32.981 31.823 0.141 0.000 0.988 109 V HN 0.866 nan 8.190 nan 0.000 0.471 110 T N 1.517 116.162 114.554 0.151 0.000 2.807 110 T HA 0.558 4.921 4.350 0.022 0.000 0.277 110 T C 0.872 175.424 174.700 -0.247 0.000 1.006 110 T CA -0.633 61.468 62.100 0.001 0.000 1.006 110 T CB 1.339 70.181 68.868 -0.043 0.000 1.274 110 T HN 0.114 nan 8.240 nan 0.000 0.569 111 I N 1.109 121.375 120.570 -0.506 0.000 2.286 111 I HA -0.071 4.112 4.170 0.022 0.000 0.248 111 I C 2.096 178.085 176.117 -0.213 0.000 1.115 111 I CA 1.370 62.385 61.300 -0.476 0.000 1.392 111 I CB -0.408 37.325 38.000 -0.446 0.000 1.065 111 I HN 0.662 nan 8.210 nan 0.000 0.418 112 D N 0.506 120.817 120.400 -0.149 0.000 2.144 112 D HA -0.140 4.514 4.640 0.022 0.000 0.200 112 D C 1.426 177.694 176.300 -0.052 0.000 0.978 112 D CA 1.253 55.202 54.000 -0.085 0.000 0.833 112 D CB -0.432 40.330 40.800 -0.063 0.000 0.961 112 D HN 0.487 nan 8.370 nan 0.000 0.470 113 N N -0.154 118.524 118.700 -0.036 0.000 2.230 113 N HA -0.055 4.698 4.740 0.022 0.000 0.202 113 N C -0.208 175.308 175.510 0.009 0.000 1.119 113 N CA -0.195 52.850 53.050 -0.007 0.000 0.851 113 N CB 0.241 38.732 38.487 0.007 0.000 0.990 113 N HN -0.067 nan 8.380 nan 0.000 0.497 114 S N 0.235 115.937 115.700 0.003 0.000 2.704 114 S HA 0.780 5.264 4.470 0.022 0.000 0.305 114 S C 0.115 174.716 174.600 0.001 0.000 1.107 114 S CA -1.006 57.213 58.200 0.031 0.000 0.993 114 S CB 1.441 64.708 63.200 0.113 0.000 1.110 114 S HN 0.307 nan 8.310 nan 0.000 0.534 115 I N -2.868 117.706 120.570 0.007 0.000 2.846 115 I HA 0.683 4.866 4.170 0.022 0.000 0.307 115 I C -3.166 172.945 176.117 -0.009 0.000 1.053 115 I CA -3.317 57.976 61.300 -0.012 0.000 1.050 115 I CB 1.841 39.828 38.000 -0.021 0.000 1.239 115 I HN 0.297 nan 8.210 nan 0.000 0.439 116 P HA 0.129 nan 4.420 nan 0.000 0.266 116 P C 0.732 177.984 177.300 -0.081 0.000 1.195 116 P CA 0.126 63.218 63.100 -0.013 0.000 0.768 116 P CB 0.863 32.558 31.700 -0.008 0.000 0.838 117 I N 2.195 122.696 120.570 -0.115 0.000 2.361 117 I HA -0.222 3.961 4.170 0.022 0.000 0.251 117 I C 1.611 177.351 176.117 -0.628 0.000 1.133 117 I CA 1.449 62.524 61.300 -0.374 0.000 1.413 117 I CB 0.073 37.855 38.000 -0.364 0.000 1.073 117 I HN 0.341 nan 8.210 nan 0.000 0.424 118 E N 0.666 120.702 120.200 -0.274 0.000 2.204 118 E HA -0.215 4.149 4.350 0.022 0.000 0.194 118 E C 1.560 178.146 176.600 -0.024 0.000 0.989 118 E CA 1.017 57.380 56.400 -0.062 0.000 0.824 118 E CB -0.224 29.533 29.700 0.094 0.000 0.756 118 E HN 0.589 nan 8.360 nan 0.000 0.477 119 D N 0.818 121.179 120.400 -0.065 0.000 2.117 119 D HA -0.129 4.524 4.640 0.022 0.000 0.198 119 D C 2.063 178.341 176.300 -0.036 0.000 0.982 119 D CA 0.406 54.390 54.000 -0.026 0.000 0.828 119 D CB -0.306 40.479 40.800 -0.026 0.000 0.967 119 D HN 0.101 nan 8.370 nan 0.000 0.464 120 L N 0.132 121.274 121.223 -0.134 0.000 2.012 120 L HA -0.177 4.177 4.340 0.022 0.000 0.210 120 L C 1.948 178.838 176.870 0.032 0.000 1.073 120 L CA 1.575 56.349 54.840 -0.109 0.000 0.748 120 L CB -0.633 41.286 42.059 -0.233 0.000 0.891 120 L HN -0.128 nan 8.230 nan 0.000 0.431 121 F N 0.382 120.353 119.950 0.035 0.000 2.161 121 F HA -0.193 4.346 4.527 0.020 0.000 0.300 121 F C 2.440 178.279 175.800 0.065 0.000 1.089 121 F CA 1.302 59.345 58.000 0.071 0.000 1.282 121 F CB -1.087 37.953 39.000 0.068 0.000 1.010 121 F HN 0.142 nan 8.300 nan 0.000 0.485 122 K N 0.171 120.702 120.400 0.218 0.000 2.057 122 K HA -0.104 4.229 4.320 0.022 0.000 0.206 122 K C 2.150 178.811 176.600 0.102 0.000 1.050 122 K CA 1.297 57.664 56.287 0.133 0.000 0.935 122 K CB -0.422 32.133 32.500 0.090 0.000 0.715 122 K HN 0.223 nan 8.250 nan 0.000 0.439 123 I N 1.358 121.981 120.570 0.088 0.000 2.264 123 I HA -0.312 3.871 4.170 0.022 0.000 0.248 123 I C 2.103 178.271 176.117 0.085 0.000 1.111 123 I CA 1.272 62.614 61.300 0.070 0.000 1.382 123 I CB -0.219 37.812 38.000 0.052 0.000 1.060 123 I HN 0.131 nan 8.210 nan 0.000 0.418 124 L N 0.210 121.509 121.223 0.126 0.000 2.072 124 L HA -0.184 4.170 4.340 0.022 0.000 0.205 124 L C 2.700 179.627 176.870 0.095 0.000 1.079 124 L CA 1.313 56.233 54.840 0.132 0.000 0.752 124 L CB -0.761 41.428 42.059 0.216 0.000 0.906 124 L HN 0.349 nan 8.230 nan 0.000 0.436 125 E N 1.209 121.466 120.200 0.096 0.000 2.077 125 E HA -0.258 4.106 4.350 0.022 0.000 0.193 125 E C 1.984 178.610 176.600 0.042 0.000 0.989 125 E CA 1.287 57.721 56.400 0.058 0.000 0.800 125 E CB -0.028 29.708 29.700 0.061 0.000 0.746 125 E HN 0.412 nan 8.360 nan 0.000 0.452 126 K N 0.095 120.524 120.400 0.048 0.000 2.209 126 K HA -0.154 4.180 4.320 0.022 0.000 0.204 126 K C 2.371 178.989 176.600 0.030 0.000 1.048 126 K CA 1.157 57.466 56.287 0.036 0.000 0.940 126 K CB -0.079 32.443 32.500 0.037 0.000 0.729 126 K HN -0.044 nan 8.250 nan 0.000 0.451 127 R N 1.454 121.975 120.500 0.036 0.000 2.090 127 R HA -0.024 4.330 4.340 0.022 0.000 0.228 127 R C 1.895 178.208 176.300 0.022 0.000 1.110 127 R CA 0.954 57.072 56.100 0.030 0.000 0.973 127 R CB -0.378 29.945 30.300 0.038 0.000 0.869 127 R HN 0.054 nan 8.270 nan 0.000 0.440 128 I N 1.294 121.875 120.570 0.020 0.000 2.248 128 I HA -0.204 3.980 4.170 0.022 0.000 0.248 128 I C 0.549 176.670 176.117 0.006 0.000 1.107 128 I CA 1.130 62.434 61.300 0.008 0.000 1.373 128 I CB -1.246 36.754 38.000 -0.000 0.000 1.055 128 I HN 0.373 nan 8.210 nan 0.000 0.418 129 E N 0.000 120.206 120.200 0.010 0.000 2.725 129 E HA 0.000 4.363 4.350 0.022 0.000 0.291 129 E CA 0.000 56.405 56.400 0.008 0.000 0.976 129 E CB 0.000 29.705 29.700 0.009 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440