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 2qba_1_O DATA FIRST_RESID 2 DATA SEQUENCE DKKSARIRRA TRARRKLQEL GATRLVVHRT PRHIYAQVIA PNGSEVLVAA DATA SEQUENCE STVEKAIAEQ LKYTGNKDAA AAVGKAVAER ALEKGIKDVS FDRSGFQYHG DATA SEQUENCE RVQALADAAR EAGLQF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.287 176.300 -0.022 0.000 2.045 2 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 2 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 3 K N 3.282 123.672 120.400 -0.016 0.000 2.242 3 K HA -0.269 4.051 4.320 -0.000 0.000 0.206 3 K C 1.378 177.952 176.600 -0.042 0.000 1.045 3 K CA 1.213 57.487 56.287 -0.022 0.000 0.930 3 K CB -0.006 32.493 32.500 -0.003 0.000 0.726 3 K HN 0.419 nan 8.250 nan 0.000 0.462 4 K N 1.075 121.454 120.400 -0.035 0.000 2.005 4 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 4 K C 2.217 178.776 176.600 -0.068 0.000 1.044 4 K CA 1.159 57.416 56.287 -0.050 0.000 0.942 4 K CB 0.036 32.523 32.500 -0.022 0.000 0.727 4 K HN 0.110 nan 8.250 nan 0.000 0.439 5 S N 1.106 116.777 115.700 -0.048 0.000 2.423 5 S HA -0.223 4.247 4.470 -0.000 0.000 0.238 5 S C 1.845 176.407 174.600 -0.064 0.000 1.028 5 S CA 1.243 59.414 58.200 -0.049 0.000 1.000 5 S CB -0.370 62.809 63.200 -0.034 0.000 0.797 5 S HN 0.506 nan 8.310 nan 0.000 0.487 6 A N 2.218 124.996 122.820 -0.069 0.000 1.821 6 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 6 A C 2.037 179.553 177.584 -0.115 0.000 1.214 6 A CA 1.570 53.560 52.037 -0.078 0.000 0.608 6 A CB -0.885 18.075 19.000 -0.068 0.000 0.862 6 A HN 0.416 nan 8.150 nan 0.000 0.448 7 R N -0.058 120.342 120.500 -0.166 0.000 2.159 7 R HA -0.246 4.094 4.340 -0.000 0.000 0.249 7 R C 1.987 178.151 176.300 -0.227 0.000 1.136 7 R CA 2.380 58.320 56.100 -0.266 0.000 0.951 7 R CB -0.822 29.208 30.300 -0.451 0.000 0.876 7 R HN 0.598 nan 8.270 nan 0.000 0.440 8 I N 0.721 121.182 120.570 -0.182 0.000 2.064 8 I HA -0.430 3.740 4.170 -0.000 0.000 0.234 8 I C 2.649 178.701 176.117 -0.107 0.000 1.019 8 I CA 2.327 63.547 61.300 -0.133 0.000 1.301 8 I CB -0.691 37.255 38.000 -0.090 0.000 1.017 8 I HN 0.345 nan 8.210 nan 0.000 0.392 9 R N 1.848 122.297 120.500 -0.086 0.000 2.117 9 R HA -0.183 4.157 4.340 -0.000 0.000 0.243 9 R C 2.128 178.385 176.300 -0.071 0.000 1.143 9 R CA 1.655 57.715 56.100 -0.067 0.000 0.968 9 R CB -0.980 29.287 30.300 -0.054 0.000 0.863 9 R HN 0.346 nan 8.270 nan 0.000 0.444 10 R N 0.369 120.817 120.500 -0.087 0.000 2.139 10 R HA -0.051 4.289 4.340 -0.000 0.000 0.243 10 R C 2.204 178.454 176.300 -0.083 0.000 1.145 10 R CA 1.530 57.581 56.100 -0.082 0.000 0.976 10 R CB -0.388 29.852 30.300 -0.100 0.000 0.866 10 R HN 0.472 nan 8.270 nan 0.000 0.449 11 A N 0.047 122.806 122.820 -0.103 0.000 2.115 11 A HA 0.037 4.357 4.320 -0.000 0.000 0.211 11 A C 1.922 179.462 177.584 -0.073 0.000 1.169 11 A CA 0.497 52.476 52.037 -0.097 0.000 0.787 11 A CB -0.144 18.780 19.000 -0.128 0.000 0.858 11 A HN 0.148 nan 8.150 nan 0.000 0.474 12 T N 0.275 114.788 114.554 -0.067 0.000 2.869 12 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 12 T C 1.946 176.621 174.700 -0.042 0.000 1.082 12 T CA 1.835 63.905 62.100 -0.051 0.000 1.123 12 T CB -0.259 68.582 68.868 -0.046 0.000 0.856 12 T HN 0.556 nan 8.240 nan 0.000 0.499 13 R N 1.860 122.335 120.500 -0.043 0.000 2.104 13 R HA 0.142 4.482 4.340 -0.000 0.000 0.219 13 R C 2.569 178.849 176.300 -0.033 0.000 1.150 13 R CA 1.872 57.952 56.100 -0.034 0.000 0.900 13 R CB -1.258 29.023 30.300 -0.032 0.000 0.804 13 R HN 0.206 nan 8.270 nan 0.000 0.448 14 A N 0.922 123.720 122.820 -0.037 0.000 1.986 14 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 14 A C 2.063 179.624 177.584 -0.039 0.000 1.171 14 A CA 1.694 53.710 52.037 -0.036 0.000 0.640 14 A CB -0.624 18.351 19.000 -0.042 0.000 0.811 14 A HN 0.416 nan 8.150 nan 0.000 0.451 15 R N -1.685 118.788 120.500 -0.046 0.000 2.357 15 R HA 0.008 4.348 4.340 -0.000 0.000 0.202 15 R C 1.748 178.029 176.300 -0.032 0.000 1.047 15 R CA 0.852 56.926 56.100 -0.044 0.000 1.034 15 R CB -0.058 30.212 30.300 -0.050 0.000 0.875 15 R HN 0.361 nan 8.270 nan 0.000 0.473 16 R N -0.192 120.291 120.500 -0.027 0.000 2.276 16 R HA 0.117 4.457 4.340 -0.000 0.000 0.195 16 R C 1.732 178.023 176.300 -0.016 0.000 0.908 16 R CA 0.457 56.544 56.100 -0.021 0.000 1.083 16 R CB 0.177 30.465 30.300 -0.020 0.000 1.182 16 R HN -0.223 nan 8.270 nan 0.000 0.608 17 K N 0.312 120.702 120.400 -0.017 0.000 2.365 17 K HA 0.037 4.357 4.320 -0.000 0.000 0.199 17 K C 1.258 177.852 176.600 -0.010 0.000 1.045 17 K CA 0.602 56.882 56.287 -0.012 0.000 0.962 17 K CB 0.123 32.616 32.500 -0.011 0.000 0.759 17 K HN 0.106 nan 8.250 nan 0.000 0.469 18 L N 1.070 122.284 121.223 -0.014 0.000 2.127 18 L HA -0.038 4.302 4.340 -0.000 0.000 0.203 18 L C 2.572 179.437 176.870 -0.009 0.000 1.080 18 L CA 1.497 56.330 54.840 -0.012 0.000 0.768 18 L CB -0.658 41.388 42.059 -0.022 0.000 0.924 18 L HN 0.213 nan 8.230 nan 0.000 0.444 19 Q N -0.522 119.271 119.800 -0.012 0.000 2.020 19 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 19 Q C 2.088 178.084 176.000 -0.006 0.000 0.982 19 Q CA 1.906 57.704 55.803 -0.009 0.000 0.838 19 Q CB -0.284 28.448 28.738 -0.011 0.000 0.899 19 Q HN 0.489 nan 8.270 nan 0.000 0.423 20 E N 0.794 120.990 120.200 -0.006 0.000 2.097 20 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 20 E C 1.906 178.505 176.600 -0.001 0.000 1.000 20 E CA 1.264 57.662 56.400 -0.004 0.000 0.804 20 E CB -0.331 29.366 29.700 -0.005 0.000 0.740 20 E HN 0.545 nan 8.360 nan 0.000 0.454 21 L N 0.523 121.746 121.223 -0.000 0.000 2.633 21 L HA 0.010 4.350 4.340 -0.000 0.000 0.235 21 L C 0.992 177.865 176.870 0.004 0.000 1.163 21 L CA 0.442 55.284 54.840 0.003 0.000 0.859 21 L CB -0.616 41.446 42.059 0.005 0.000 0.973 21 L HN 0.297 nan 8.230 nan 0.000 0.451 22 G N 1.056 109.857 108.800 0.002 0.000 2.274 22 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.251 22 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.251 22 G C -0.146 174.757 174.900 0.006 0.000 0.836 22 G CA 0.263 45.364 45.100 0.003 0.000 1.246 22 G HN 0.622 nan 8.290 nan 0.000 0.355 23 A N 1.241 124.064 122.820 0.005 0.000 2.577 23 A HA 0.860 5.180 4.320 -0.000 0.000 0.297 23 A C -0.012 177.575 177.584 0.004 0.000 1.060 23 A CA 0.434 52.475 52.037 0.008 0.000 0.697 23 A CB 1.147 20.154 19.000 0.013 0.000 1.281 23 A HN 1.865 nan 8.150 nan 0.000 0.402 24 T N 1.421 115.978 114.554 0.006 0.000 2.870 24 T HA 0.477 4.827 4.350 -0.000 0.000 0.300 24 T C 0.431 175.129 174.700 -0.004 0.000 0.989 24 T CA 0.064 62.166 62.100 0.003 0.000 1.139 24 T CB -0.252 68.621 68.868 0.008 0.000 0.920 24 T HN 0.841 nan 8.240 nan 0.000 0.537 25 R N 3.537 124.030 120.500 -0.011 0.000 2.828 25 R HA 0.646 4.986 4.340 -0.000 0.000 0.264 25 R C -0.735 175.554 176.300 -0.019 0.000 1.022 25 R CA -1.155 54.930 56.100 -0.025 0.000 1.021 25 R CB 0.678 30.956 30.300 -0.036 0.000 1.163 25 R HN 0.465 nan 8.270 nan 0.000 0.494 26 L N 2.420 123.633 121.223 -0.016 0.000 2.598 26 L HA 0.221 4.561 4.340 -0.000 0.000 0.241 26 L C -0.878 176.022 176.870 0.051 0.000 1.244 26 L CA -0.725 54.142 54.840 0.045 0.000 1.198 26 L CB 0.573 42.674 42.059 0.070 0.000 1.448 26 L HN 0.513 nan 8.230 nan 0.000 0.406 27 V N 2.559 122.475 119.914 0.003 0.000 2.536 27 V HA -0.075 4.045 4.120 -0.000 0.000 0.287 27 V C 0.731 176.857 176.094 0.054 0.000 0.979 27 V CA 0.440 62.733 62.300 -0.012 0.000 1.161 27 V CB -0.002 31.831 31.823 0.017 0.000 0.915 27 V HN 0.389 nan 8.190 nan 0.000 0.467 28 V N 5.923 125.840 119.914 0.005 0.000 2.713 28 V HA 0.600 4.720 4.120 -0.000 0.000 0.307 28 V C -0.233 175.978 176.094 0.195 0.000 1.052 28 V CA -0.440 61.940 62.300 0.132 0.000 0.967 28 V CB 1.823 33.746 31.823 0.166 0.000 1.019 28 V HN 0.973 nan 8.190 nan 0.000 0.459 29 H N 6.214 125.346 119.070 0.103 0.000 2.851 29 H HA 0.566 5.122 4.556 -0.000 0.000 0.372 29 H C -1.355 173.880 175.328 -0.155 0.000 1.158 29 H CA -0.829 55.263 56.048 0.073 0.000 1.159 29 H CB 2.041 31.810 29.762 0.011 0.000 1.757 29 H HN 0.763 nan 8.280 nan 0.000 0.546 30 R N 2.566 122.650 120.500 -0.694 0.000 2.628 30 R HA 0.417 4.757 4.340 -0.000 0.000 0.288 30 R C -1.426 174.721 176.300 -0.255 0.000 0.980 30 R CA -0.428 55.328 56.100 -0.574 0.000 0.891 30 R CB 2.053 31.650 30.300 -1.172 0.000 1.188 30 R HN 0.787 nan 8.270 nan 0.000 0.450 31 T N 2.281 116.848 114.554 0.021 0.000 2.900 31 T HA 0.402 4.752 4.350 -0.000 0.000 0.303 31 T C -2.195 172.544 174.700 0.065 0.000 1.142 31 T CA -1.730 60.438 62.100 0.113 0.000 1.007 31 T CB 1.820 70.815 68.868 0.212 0.000 1.156 31 T HN 0.364 nan 8.240 nan 0.000 0.490 32 P HA -0.092 nan 4.420 nan 0.000 0.218 32 P C 1.117 178.435 177.300 0.030 0.000 1.154 32 P CA 1.251 64.385 63.100 0.056 0.000 0.872 32 P CB 0.227 31.966 31.700 0.066 0.000 0.790 33 R N -3.427 117.051 120.500 -0.036 0.000 2.191 33 R HA 0.173 4.513 4.340 -0.000 0.000 0.196 33 R C 1.233 177.233 176.300 -0.500 0.000 0.991 33 R CA 0.748 56.685 56.100 -0.271 0.000 1.075 33 R CB -0.048 30.047 30.300 -0.341 0.000 1.040 33 R HN 0.342 nan 8.270 nan 0.000 0.526 34 H N -1.126 117.955 119.070 0.018 0.000 2.810 34 H HA 0.445 5.001 4.556 -0.000 0.000 0.316 34 H C -0.497 174.918 175.328 0.145 0.000 1.426 34 H CA -0.699 55.386 56.048 0.062 0.000 1.413 34 H CB 1.557 31.442 29.762 0.206 0.000 1.874 34 H HN -0.168 nan 8.280 nan 0.000 0.737 35 I N 1.528 122.305 120.570 0.344 0.000 2.586 35 I HA 0.168 4.338 4.170 -0.000 0.000 0.288 35 I C -0.917 175.409 176.117 0.348 0.000 1.147 35 I CA -0.393 61.086 61.300 0.299 0.000 1.047 35 I CB 1.165 39.229 38.000 0.106 0.000 1.244 35 I HN 0.535 nan 8.210 nan 0.000 0.429 36 Y N 3.860 124.205 120.300 0.075 0.000 2.631 36 Y HA 0.852 5.402 4.550 -0.000 0.000 0.328 36 Y C 0.484 176.432 175.900 0.079 0.000 1.118 36 Y CA -1.185 56.943 58.100 0.046 0.000 1.206 36 Y CB 2.265 40.722 38.460 -0.004 0.000 1.337 36 Y HN 0.625 nan 8.280 nan 0.000 0.515 37 A N 1.844 124.795 122.820 0.219 0.000 2.547 37 A HA 0.475 4.795 4.320 -0.000 0.000 0.300 37 A C -1.748 175.904 177.584 0.113 0.000 1.061 37 A CA -0.815 51.322 52.037 0.167 0.000 0.808 37 A CB 1.145 20.231 19.000 0.142 0.000 1.304 37 A HN 0.672 nan 8.150 nan 0.000 0.393 38 Q N 0.937 120.800 119.800 0.106 0.000 2.353 38 Q HA 0.689 5.029 4.340 -0.000 0.000 0.275 38 Q C -1.800 174.232 176.000 0.053 0.000 1.029 38 Q CA -1.014 54.830 55.803 0.069 0.000 0.848 38 Q CB 2.196 30.974 28.738 0.065 0.000 1.390 38 Q HN 0.557 nan 8.270 nan 0.000 0.401 39 V N 4.102 124.038 119.914 0.037 0.000 2.304 39 V HA 0.334 4.454 4.120 -0.000 0.000 0.269 39 V C -0.056 176.048 176.094 0.018 0.000 1.036 39 V CA -0.326 61.988 62.300 0.024 0.000 0.840 39 V CB 0.341 32.176 31.823 0.020 0.000 1.036 39 V HN 0.658 nan 8.190 nan 0.000 0.466 40 I N 3.702 124.280 120.570 0.014 0.000 2.532 40 I HA 0.523 4.693 4.170 -0.000 0.000 0.292 40 I C 1.097 177.218 176.117 0.006 0.000 1.014 40 I CA -0.237 61.069 61.300 0.010 0.000 1.340 40 I CB 1.280 39.285 38.000 0.009 0.000 1.422 40 I HN 0.605 nan 8.210 nan 0.000 0.528 41 A N 6.885 129.708 122.820 0.006 0.000 2.475 41 A HA 0.177 4.497 4.320 -0.000 0.000 0.239 41 A C -1.614 175.972 177.584 0.003 0.000 1.087 41 A CA -0.647 51.393 52.037 0.005 0.000 0.779 41 A CB -0.540 18.463 19.000 0.005 0.000 1.036 41 A HN 0.597 nan 8.150 nan 0.000 0.506 42 P HA -0.201 nan 4.420 nan 0.000 0.215 42 P C 0.744 178.044 177.300 -0.000 0.000 1.157 42 P CA 1.965 65.066 63.100 0.002 0.000 0.874 42 P CB -0.230 31.472 31.700 0.004 0.000 0.790 43 N N -1.108 117.592 118.700 0.000 0.000 2.585 43 N HA -0.023 4.717 4.740 -0.000 0.000 0.188 43 N C 1.304 176.813 175.510 -0.002 0.000 1.102 43 N CA 1.242 54.292 53.050 -0.001 0.000 0.920 43 N CB -1.543 36.944 38.487 0.000 0.000 0.963 43 N HN 0.209 nan 8.380 nan 0.000 0.447 44 G N -1.508 107.291 108.800 -0.001 0.000 2.180 44 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.263 44 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.263 44 G C 0.964 175.864 174.900 -0.000 0.000 0.989 44 G CA 0.879 45.978 45.100 -0.002 0.000 0.692 44 G HN 0.460 nan 8.290 nan 0.000 0.526 45 S N 0.242 115.942 115.700 0.000 0.000 2.370 45 S HA 0.147 4.617 4.470 -0.000 0.000 0.214 45 S C 1.008 175.610 174.600 0.003 0.000 1.033 45 S CA 0.926 59.127 58.200 0.001 0.000 0.941 45 S CB 0.036 63.236 63.200 0.000 0.000 0.886 45 S HN 0.819 nan 8.310 nan 0.000 0.521 46 E N 2.141 122.343 120.200 0.003 0.000 2.277 46 E HA 0.469 4.819 4.350 -0.000 0.000 0.274 46 E C -0.790 175.814 176.600 0.006 0.000 1.022 46 E CA -0.479 55.923 56.400 0.004 0.000 0.853 46 E CB 1.192 30.895 29.700 0.004 0.000 1.086 46 E HN 0.024 nan 8.360 nan 0.000 0.397 47 V N 2.819 122.738 119.914 0.007 0.000 2.837 47 V HA 0.194 4.314 4.120 -0.000 0.000 0.310 47 V C 1.250 177.350 176.094 0.010 0.000 1.059 47 V CA -0.492 61.815 62.300 0.010 0.000 1.004 47 V CB 1.094 32.925 31.823 0.013 0.000 1.045 47 V HN 0.704 nan 8.190 nan 0.000 0.465 48 L N 2.088 123.318 121.223 0.012 0.000 2.590 48 L HA 0.371 4.711 4.340 -0.000 0.000 0.181 48 L C 0.342 177.219 176.870 0.011 0.000 1.134 48 L CA 0.507 55.354 54.840 0.011 0.000 0.850 48 L CB 0.398 42.464 42.059 0.013 0.000 1.172 48 L HN 0.628 nan 8.230 nan 0.000 0.498 49 V N -2.751 117.171 119.914 0.015 0.000 3.102 49 V HA 0.972 5.092 4.120 -0.000 0.000 0.312 49 V C -0.938 175.166 176.094 0.016 0.000 1.135 49 V CA -0.518 61.790 62.300 0.014 0.000 1.022 49 V CB 1.730 33.563 31.823 0.016 0.000 1.056 49 V HN 0.157 nan 8.190 nan 0.000 0.436 50 A N 1.035 123.861 122.820 0.010 0.000 2.593 50 A HA 1.099 5.419 4.320 -0.000 0.000 0.290 50 A C -0.368 177.213 177.584 -0.006 0.000 1.126 50 A CA -0.473 51.568 52.037 0.008 0.000 0.695 50 A CB 1.716 20.716 19.000 -0.001 0.000 1.290 50 A HN 2.762 nan 8.150 nan 0.000 0.414 51 A N 0.870 123.680 122.820 -0.016 0.000 2.330 51 A HA 0.602 4.922 4.320 -0.000 0.000 0.303 51 A C -0.541 177.005 177.584 -0.065 0.000 1.150 51 A CA 0.390 52.407 52.037 -0.035 0.000 0.921 51 A CB -0.200 18.796 19.000 -0.008 0.000 1.462 51 A HN 2.071 nan 8.150 nan 0.000 0.388 52 S N 0.380 115.989 115.700 -0.151 0.000 2.513 52 S HA 0.614 5.084 4.470 -0.000 0.000 0.299 52 S C 1.179 175.611 174.600 -0.280 0.000 1.087 52 S CA 0.042 58.068 58.200 -0.290 0.000 1.012 52 S CB 1.424 64.250 63.200 -0.624 0.000 1.044 52 S HN 1.604 nan 8.310 nan 0.000 0.485 53 T N -0.974 113.441 114.554 -0.233 0.000 2.869 53 T HA -0.169 4.181 4.350 -0.000 0.000 0.270 53 T C 1.556 176.150 174.700 -0.177 0.000 1.082 53 T CA 1.437 63.464 62.100 -0.121 0.000 1.123 53 T CB -0.612 68.268 68.868 0.021 0.000 0.856 53 T HN 0.559 nan 8.240 nan 0.000 0.499 54 V N 1.417 121.087 119.914 -0.407 0.000 2.343 54 V HA -0.025 4.095 4.120 -0.000 0.000 0.247 54 V C 1.043 176.996 176.094 -0.235 0.000 1.051 54 V CA 1.199 63.243 62.300 -0.427 0.000 1.036 54 V CB -0.616 30.867 31.823 -0.566 0.000 0.654 54 V HN 0.652 nan 8.190 nan 0.000 0.451 55 E N 0.765 120.842 120.200 -0.206 0.000 2.415 55 E HA -0.064 4.286 4.350 -0.000 0.000 0.260 55 E C 0.883 177.430 176.600 -0.089 0.000 1.016 55 E CA -0.016 56.307 56.400 -0.128 0.000 0.924 55 E CB 0.711 30.345 29.700 -0.111 0.000 0.961 55 E HN 0.389 nan 8.360 nan 0.000 0.459 56 K N 2.882 123.242 120.400 -0.067 0.000 2.015 56 K HA -0.318 4.002 4.320 -0.000 0.000 0.216 56 K C 2.065 178.644 176.600 -0.036 0.000 1.052 56 K CA 1.698 57.959 56.287 -0.043 0.000 0.937 56 K CB -0.257 32.223 32.500 -0.032 0.000 0.719 56 K HN 0.633 nan 8.250 nan 0.000 0.446 57 A N 1.001 123.800 122.820 -0.035 0.000 2.001 57 A HA -0.264 4.056 4.320 -0.000 0.000 0.224 57 A C 2.003 179.570 177.584 -0.027 0.000 1.203 57 A CA 2.348 54.368 52.037 -0.028 0.000 0.667 57 A CB -0.835 18.148 19.000 -0.029 0.000 0.823 57 A HN 0.423 nan 8.150 nan 0.000 0.473 58 I N -1.784 118.764 120.570 -0.036 0.000 2.556 58 I HA 0.070 4.240 4.170 -0.000 0.000 0.251 58 I C 2.698 178.798 176.117 -0.028 0.000 1.105 58 I CA 0.719 61.999 61.300 -0.033 0.000 1.436 58 I CB -0.585 37.388 38.000 -0.045 0.000 1.139 58 I HN 0.208 nan 8.210 nan 0.000 0.438 59 A N 1.146 123.946 122.820 -0.034 0.000 2.139 59 A HA -0.179 4.141 4.320 -0.000 0.000 0.221 59 A C 2.134 179.713 177.584 -0.009 0.000 1.159 59 A CA 1.514 53.539 52.037 -0.021 0.000 0.662 59 A CB -0.441 18.547 19.000 -0.020 0.000 0.796 59 A HN 0.398 nan 8.150 nan 0.000 0.463 60 E N 0.105 120.299 120.200 -0.011 0.000 1.999 60 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 60 E C 1.959 178.560 176.600 0.000 0.000 0.995 60 E CA 1.064 57.462 56.400 -0.004 0.000 0.825 60 E CB -0.704 28.992 29.700 -0.006 0.000 0.777 60 E HN 0.601 nan 8.360 nan 0.000 0.459 61 Q N 0.322 120.121 119.800 -0.002 0.000 2.364 61 Q HA -0.013 4.327 4.340 -0.000 0.000 0.209 61 Q C 0.597 176.600 176.000 0.004 0.000 0.977 61 Q CA 0.323 56.126 55.803 0.001 0.000 0.885 61 Q CB -0.139 28.598 28.738 -0.002 0.000 0.941 61 Q HN 0.226 nan 8.270 nan 0.000 0.464 62 L N 2.132 123.357 121.223 0.002 0.000 2.418 62 L HA 0.015 4.355 4.340 -0.000 0.000 0.274 62 L C 1.707 178.590 176.870 0.023 0.000 1.135 62 L CA 0.329 55.172 54.840 0.005 0.000 0.870 62 L CB 0.658 42.711 42.059 -0.011 0.000 1.154 62 L HN 0.166 nan 8.230 nan 0.000 0.462 63 K N 4.657 125.082 120.400 0.041 0.000 1.969 63 K HA -0.177 4.143 4.320 -0.000 0.000 0.216 63 K C -0.297 176.383 176.600 0.134 0.000 1.048 63 K CA 1.504 57.835 56.287 0.072 0.000 0.948 63 K CB 0.119 32.663 32.500 0.073 0.000 0.726 63 K HN 0.462 nan 8.250 nan 0.000 0.442 64 Y N 1.435 121.726 120.300 -0.015 0.000 2.361 64 Y HA 0.171 4.721 4.550 -0.000 0.000 0.328 64 Y C -1.136 174.747 175.900 -0.028 0.000 1.044 64 Y CA -1.036 57.050 58.100 -0.025 0.000 1.085 64 Y CB 1.304 39.746 38.460 -0.029 0.000 1.194 64 Y HN 0.253 nan 8.280 nan 0.000 0.438 65 T N 1.885 116.071 114.554 -0.613 0.000 2.933 65 T HA 0.375 4.725 4.350 -0.000 0.000 0.306 65 T C 0.965 175.327 174.700 -0.564 0.000 1.045 65 T CA 0.494 62.305 62.100 -0.481 0.000 1.143 65 T CB 0.388 68.998 68.868 -0.429 0.000 1.003 65 T HN 1.880 nan 8.240 nan 0.000 0.540 66 G N 2.472 111.148 108.800 -0.207 0.000 2.324 66 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.292 66 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.292 66 G C 0.017 174.935 174.900 0.030 0.000 1.079 66 G CA 0.164 45.210 45.100 -0.090 0.000 1.026 66 G HN 1.175 nan 8.290 nan 0.000 0.506 67 N N -0.110 118.626 118.700 0.061 0.000 2.660 67 N HA 0.277 5.017 4.740 -0.000 0.000 0.316 67 N C 1.472 177.012 175.510 0.051 0.000 1.774 67 N CA -0.063 53.068 53.050 0.136 0.000 0.946 67 N CB -0.254 38.365 38.487 0.220 0.000 1.322 67 N HN 0.453 nan 8.380 nan 0.000 0.492 68 K N 0.058 120.467 120.400 0.016 0.000 11.017 68 K HA -0.342 3.978 4.320 -0.000 0.000 0.514 68 K C 0.818 177.409 176.600 -0.015 0.000 0.416 68 K CA 2.614 58.891 56.287 -0.017 0.000 1.853 68 K CB -1.352 31.131 32.500 -0.027 0.000 0.797 68 K HN 0.559 nan 8.250 nan 0.000 1.242 69 D N 0.908 121.304 120.400 -0.008 0.000 2.182 69 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 69 D C 1.736 178.035 176.300 -0.002 0.000 0.986 69 D CA 1.728 55.724 54.000 -0.007 0.000 0.847 69 D CB -0.186 40.613 40.800 -0.002 0.000 0.942 69 D HN 0.505 nan 8.370 nan 0.000 0.467 70 A N 1.476 124.300 122.820 0.008 0.000 1.898 70 A HA 0.255 4.575 4.320 -0.000 0.000 0.214 70 A C 2.237 179.816 177.584 -0.008 0.000 1.183 70 A CA 1.177 53.215 52.037 0.002 0.000 0.622 70 A CB -0.465 18.539 19.000 0.007 0.000 0.824 70 A HN 0.326 nan 8.150 nan 0.000 0.444 71 A N -1.024 121.792 122.820 -0.007 0.000 2.728 71 A HA 0.598 4.918 4.320 -0.000 0.000 0.258 71 A C 1.110 178.692 177.584 -0.004 0.000 1.454 71 A CA 0.869 52.904 52.037 -0.004 0.000 1.146 71 A CB -0.915 18.079 19.000 -0.010 0.000 0.985 71 A HN 1.011 nan 8.150 nan 0.000 0.603 72 A N -0.977 121.840 122.820 -0.004 0.000 1.704 72 A HA 0.544 4.864 4.320 -0.000 0.000 0.211 72 A C 2.032 179.615 177.584 -0.001 0.000 1.792 72 A CA 1.018 53.051 52.037 -0.007 0.000 1.264 72 A CB -0.923 18.067 19.000 -0.017 0.000 1.235 72 A HN 1.100 nan 8.150 nan 0.000 0.440 73 A N 0.726 123.544 122.820 -0.004 0.000 1.948 73 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 73 A C 2.156 179.740 177.584 -0.001 0.000 1.177 73 A CA 2.540 54.575 52.037 -0.003 0.000 0.636 73 A CB -1.318 17.678 19.000 -0.007 0.000 0.815 73 A HN 1.099 nan 8.150 nan 0.000 0.449 74 V N -1.257 118.657 119.914 -0.000 0.000 2.287 74 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 74 V C 2.560 178.666 176.094 0.020 0.000 1.053 74 V CA 2.001 64.302 62.300 0.002 0.000 1.027 74 V CB -1.991 29.836 31.823 0.007 0.000 0.646 74 V HN 0.459 nan 8.190 nan 0.000 0.447 75 G N -0.558 108.260 108.800 0.031 0.000 2.404 75 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 75 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 75 G C 1.621 176.544 174.900 0.037 0.000 1.174 75 G CA 0.777 45.903 45.100 0.043 0.000 0.780 75 G HN 0.484 nan 8.290 nan 0.000 0.537 76 K N 0.697 121.111 120.400 0.023 0.000 2.442 76 K HA 0.097 4.417 4.320 -0.000 0.000 0.198 76 K C 2.540 179.151 176.600 0.018 0.000 1.044 76 K CA 0.810 57.108 56.287 0.020 0.000 0.948 76 K CB -0.113 32.392 32.500 0.007 0.000 0.762 76 K HN 0.275 nan 8.250 nan 0.000 0.472 77 A N 0.477 123.306 122.820 0.015 0.000 1.850 77 A HA -0.077 4.243 4.320 -0.000 0.000 0.212 77 A C 2.109 179.703 177.584 0.016 0.000 1.208 77 A CA 1.259 53.301 52.037 0.009 0.000 0.609 77 A CB -0.638 18.361 19.000 -0.002 0.000 0.860 77 A HN 0.135 nan 8.150 nan 0.000 0.448 78 V N -0.717 119.211 119.914 0.023 0.000 2.453 78 V HA -0.198 3.922 4.120 -0.000 0.000 0.252 78 V C 2.659 178.775 176.094 0.037 0.000 1.068 78 V CA 1.727 64.045 62.300 0.030 0.000 1.070 78 V CB -2.057 29.792 31.823 0.043 0.000 0.664 78 V HN 0.551 nan 8.190 nan 0.000 0.461 79 A N 2.216 125.064 122.820 0.046 0.000 1.836 79 A HA -0.285 4.035 4.320 -0.000 0.000 0.215 79 A C 2.270 179.879 177.584 0.040 0.000 1.214 79 A CA 2.290 54.362 52.037 0.057 0.000 0.636 79 A CB -0.934 18.103 19.000 0.061 0.000 0.847 79 A HN 0.754 nan 8.150 nan 0.000 0.451 80 E N -0.719 119.498 120.200 0.029 0.000 2.219 80 E HA -0.288 4.062 4.350 -0.000 0.000 0.198 80 E C 1.983 178.594 176.600 0.017 0.000 0.998 80 E CA 1.449 57.861 56.400 0.020 0.000 0.818 80 E CB -0.312 29.396 29.700 0.013 0.000 0.741 80 E HN 0.456 nan 8.360 nan 0.000 0.477 81 R N 1.313 121.824 120.500 0.018 0.000 2.092 81 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 81 R C 2.174 178.484 176.300 0.017 0.000 1.119 81 R CA 1.658 57.766 56.100 0.013 0.000 0.970 81 R CB -0.560 29.746 30.300 0.011 0.000 0.864 81 R HN 0.276 nan 8.270 nan 0.000 0.440 82 A N -0.173 122.662 122.820 0.024 0.000 1.855 82 A HA 0.004 4.324 4.320 -0.000 0.000 0.213 82 A C 1.835 179.435 177.584 0.026 0.000 1.195 82 A CA 0.859 52.912 52.037 0.027 0.000 0.610 82 A CB -0.514 18.507 19.000 0.035 0.000 0.837 82 A HN 0.243 nan 8.150 nan 0.000 0.444 83 L N 0.469 121.710 121.223 0.030 0.000 2.263 83 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 83 L C 2.286 179.168 176.870 0.019 0.000 1.111 83 L CA 2.110 56.966 54.840 0.027 0.000 0.773 83 L CB -0.821 41.254 42.059 0.027 0.000 0.906 83 L HN 0.657 nan 8.230 nan 0.000 0.439 84 E N 0.315 120.525 120.200 0.016 0.000 2.012 84 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 84 E C 1.881 178.488 176.600 0.011 0.000 1.007 84 E CA 1.540 57.947 56.400 0.012 0.000 0.816 84 E CB -0.102 29.604 29.700 0.009 0.000 0.762 84 E HN 0.125 nan 8.360 nan 0.000 0.451 85 K N -0.393 120.015 120.400 0.012 0.000 2.515 85 K HA 0.034 4.354 4.320 -0.000 0.000 0.196 85 K C 1.077 177.685 176.600 0.013 0.000 1.038 85 K CA 0.878 57.172 56.287 0.012 0.000 0.967 85 K CB -0.274 32.233 32.500 0.012 0.000 0.780 85 K HN 0.452 nan 8.250 nan 0.000 0.483 86 G N 1.377 110.187 108.800 0.016 0.000 2.132 86 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.228 86 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.228 86 G C -0.043 174.870 174.900 0.022 0.000 1.000 86 G CA -0.337 44.773 45.100 0.018 0.000 0.693 86 G HN 0.142 nan 8.290 nan 0.000 0.515 87 I N 0.593 121.178 120.570 0.025 0.000 2.371 87 I HA 0.593 4.763 4.170 -0.000 0.000 0.290 87 I C 0.503 176.645 176.117 0.042 0.000 1.028 87 I CA -0.024 61.294 61.300 0.030 0.000 1.345 87 I CB 1.175 39.191 38.000 0.027 0.000 1.407 87 I HN 0.297 nan 8.210 nan 0.000 0.501 88 K N 4.054 124.482 120.400 0.047 0.000 2.533 88 K HA 0.250 4.570 4.320 -0.000 0.000 0.284 88 K C -1.439 175.205 176.600 0.074 0.000 1.025 88 K CA -0.583 55.745 56.287 0.067 0.000 0.900 88 K CB 1.581 34.115 32.500 0.057 0.000 1.519 88 K HN 0.514 nan 8.250 nan 0.000 0.432 89 D N 0.955 121.418 120.400 0.105 0.000 3.908 89 D HA -0.131 4.509 4.640 -0.000 0.000 0.237 89 D C -0.747 175.609 176.300 0.094 0.000 1.091 89 D CA 1.325 55.390 54.000 0.108 0.000 1.147 89 D CB -0.690 40.152 40.800 0.070 0.000 0.857 89 D HN 0.391 nan 8.370 nan 0.000 0.410 90 V N -1.335 118.648 119.914 0.116 0.000 3.167 90 V HA 0.856 4.976 4.120 -0.000 0.000 0.310 90 V C 0.081 176.188 176.094 0.022 0.000 1.207 90 V CA -0.754 61.569 62.300 0.038 0.000 1.059 90 V CB 2.537 34.347 31.823 -0.021 0.000 1.079 90 V HN 0.214 nan 8.190 nan 0.000 0.446 91 S N 1.191 116.881 115.700 -0.017 0.000 2.475 91 S HA 0.707 5.177 4.470 -0.000 0.000 0.298 91 S C -0.917 173.661 174.600 -0.036 0.000 1.119 91 S CA -0.184 58.017 58.200 0.001 0.000 1.085 91 S CB 1.334 64.541 63.200 0.013 0.000 1.028 91 S HN 0.790 nan 8.310 nan 0.000 0.489 92 F N 3.241 123.061 119.950 -0.216 0.000 2.411 92 F HA 0.349 4.876 4.527 -0.000 0.000 0.355 92 F C 0.000 175.759 175.800 -0.069 0.000 1.117 92 F CA -1.463 56.406 58.000 -0.218 0.000 1.139 92 F CB 0.606 39.489 39.000 -0.194 0.000 1.120 92 F HN 0.504 nan 8.300 nan 0.000 0.493 93 D N 6.031 126.133 120.400 -0.497 0.000 2.499 93 D HA 0.131 4.771 4.640 -0.000 0.000 0.225 93 D C 1.255 177.181 176.300 -0.623 0.000 1.124 93 D CA -0.458 53.295 54.000 -0.411 0.000 0.938 93 D CB 0.396 41.070 40.800 -0.210 0.000 1.014 93 D HN 0.713 nan 8.370 nan 0.000 0.517 94 R N 1.403 121.524 120.500 -0.633 0.000 2.397 94 R HA -0.050 4.290 4.340 -0.000 0.000 0.213 94 R C 0.222 176.471 176.300 -0.085 0.000 1.102 94 R CA 0.291 56.160 56.100 -0.385 0.000 1.040 94 R CB -0.561 29.717 30.300 -0.038 0.000 0.844 94 R HN 0.166 nan 8.270 nan 0.000 0.478 95 S N 0.414 116.027 115.700 -0.144 0.000 3.550 95 S HA -0.146 4.324 4.470 -0.000 0.000 0.372 95 S C 1.093 175.548 174.600 -0.241 0.000 0.966 95 S CA 0.874 58.999 58.200 -0.125 0.000 1.229 95 S CB -1.642 61.530 63.200 -0.047 0.000 0.917 95 S HN 0.997 nan 8.310 nan 0.000 0.496 96 G N -0.758 107.927 108.800 -0.192 0.000 2.184 96 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.264 96 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.264 96 G C -0.046 174.699 174.900 -0.259 0.000 0.975 96 G CA 0.353 45.305 45.100 -0.246 0.000 0.642 96 G HN 0.638 nan 8.290 nan 0.000 0.536 97 F N 1.470 121.392 119.950 -0.046 0.000 2.420 97 F HA 0.458 4.985 4.527 -0.000 0.000 0.352 97 F C 1.023 176.861 175.800 0.063 0.000 1.108 97 F CA -0.986 57.008 58.000 -0.009 0.000 1.162 97 F CB 1.225 40.210 39.000 -0.024 0.000 1.118 97 F HN -0.051 nan 8.300 nan 0.000 0.510 98 Q N 4.189 124.155 119.800 0.277 0.000 2.348 98 Q HA -0.151 4.189 4.340 -0.000 0.000 0.280 98 Q C -0.696 175.492 176.000 0.313 0.000 1.239 98 Q CA 0.057 56.000 55.803 0.233 0.000 0.967 98 Q CB -0.455 28.376 28.738 0.154 0.000 1.307 98 Q HN 0.611 nan 8.270 nan 0.000 0.441 99 Y N 6.041 126.467 120.300 0.210 0.000 2.828 99 Y HA -0.141 4.409 4.550 -0.000 0.000 0.364 99 Y C 0.799 176.856 175.900 0.261 0.000 1.277 99 Y CA 1.352 59.600 58.100 0.246 0.000 1.713 99 Y CB -0.221 38.389 38.460 0.251 0.000 1.278 99 Y HN 0.697 nan 8.280 nan 0.000 0.502 100 H N 1.892 120.870 119.070 -0.153 0.000 1.975 100 H HA 0.083 4.639 4.556 -0.000 0.000 0.133 100 H C 0.947 176.194 175.328 -0.136 0.000 0.926 100 H CA 0.754 56.714 56.048 -0.146 0.000 0.597 100 H CB -0.287 29.477 29.762 0.003 0.000 0.530 100 H HN 0.663 nan 8.280 nan 0.000 0.320 101 G N 1.648 110.212 108.800 -0.393 0.000 3.287 101 G HA2 0.129 4.089 3.960 -0.000 0.000 0.172 101 G HA3 0.129 4.089 3.960 -0.000 0.000 0.172 101 G C 1.253 176.014 174.900 -0.232 0.000 1.922 101 G CA 0.114 44.962 45.100 -0.419 0.000 0.952 101 G HN 0.247 nan 8.290 nan 0.000 0.520 102 R N -0.479 119.948 120.500 -0.121 0.000 2.115 102 R HA -0.030 4.310 4.340 -0.000 0.000 0.230 102 R C 2.518 178.781 176.300 -0.061 0.000 1.111 102 R CA 0.958 57.007 56.100 -0.085 0.000 0.976 102 R CB -0.597 29.667 30.300 -0.060 0.000 0.870 102 R HN 0.239 nan 8.270 nan 0.000 0.445 103 V N 1.237 121.129 119.914 -0.037 0.000 2.515 103 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 103 V C 2.534 178.636 176.094 0.013 0.000 1.058 103 V CA 1.472 63.828 62.300 0.094 0.000 1.064 103 V CB -0.507 31.430 31.823 0.191 0.000 0.675 103 V HN 0.299 nan 8.190 nan 0.000 0.461 104 Q N 0.291 119.944 119.800 -0.244 0.000 2.061 104 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 104 Q C 1.435 177.277 176.000 -0.263 0.000 0.984 104 Q CA 1.689 57.164 55.803 -0.546 0.000 0.846 104 Q CB -0.321 28.096 28.738 -0.535 0.000 0.902 104 Q HN 0.666 nan 8.270 nan 0.000 0.421 105 A N -0.137 122.583 122.820 -0.166 0.000 2.310 105 A HA 0.301 4.621 4.320 -0.000 0.000 0.260 105 A C 1.277 178.827 177.584 -0.057 0.000 1.112 105 A CA 0.404 52.382 52.037 -0.098 0.000 0.804 105 A CB 0.067 19.020 19.000 -0.078 0.000 1.081 105 A HN 0.642 nan 8.150 nan 0.000 0.499 106 L N -3.051 118.153 121.223 -0.032 0.000 4.252 106 L HA -0.314 4.026 4.340 -0.000 0.000 0.370 106 L C 1.538 178.391 176.870 -0.029 0.000 0.743 106 L CA 3.546 58.384 54.840 -0.005 0.000 2.767 106 L CB -2.094 39.986 42.059 0.034 0.000 0.809 106 L HN 1.501 nan 8.230 nan 0.000 0.696 107 A N 1.012 123.763 122.820 -0.115 0.000 1.824 107 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 107 A C 1.814 179.414 177.584 0.027 0.000 1.244 107 A CA 1.724 53.613 52.037 -0.246 0.000 0.604 107 A CB -1.232 17.458 19.000 -0.516 0.000 0.900 107 A HN 0.884 nan 8.150 nan 0.000 0.455 108 D N 0.737 121.123 120.400 -0.024 0.000 2.228 108 D HA -0.068 4.572 4.640 -0.000 0.000 0.203 108 D C 1.659 177.910 176.300 -0.081 0.000 0.988 108 D CA 1.623 55.577 54.000 -0.076 0.000 0.864 108 D CB -0.679 40.098 40.800 -0.038 0.000 0.928 108 D HN 0.397 nan 8.370 nan 0.000 0.469 109 A N 1.522 124.316 122.820 -0.043 0.000 1.821 109 A HA 0.170 4.490 4.320 -0.000 0.000 0.215 109 A C 2.559 180.139 177.584 -0.007 0.000 1.214 109 A CA 2.454 54.474 52.037 -0.028 0.000 0.608 109 A CB -1.343 17.646 19.000 -0.018 0.000 0.862 109 A HN 0.346 nan 8.150 nan 0.000 0.448 110 A N -0.440 122.405 122.820 0.041 0.000 1.997 110 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 110 A C 2.206 179.850 177.584 0.100 0.000 1.172 110 A CA 2.305 54.397 52.037 0.092 0.000 0.645 110 A CB -0.571 18.515 19.000 0.143 0.000 0.813 110 A HN 0.620 nan 8.150 nan 0.000 0.454 111 R N 0.139 120.650 120.500 0.019 0.000 2.075 111 R HA -0.181 4.159 4.340 -0.000 0.000 0.230 111 R C 2.248 178.431 176.300 -0.196 0.000 1.140 111 R CA 1.855 57.755 56.100 -0.332 0.000 0.928 111 R CB -0.388 29.419 30.300 -0.821 0.000 0.834 111 R HN 0.573 nan 8.270 nan 0.000 0.429 112 E N 0.802 120.912 120.200 -0.150 0.000 2.463 112 E HA -0.136 4.214 4.350 -0.000 0.000 0.201 112 E C 0.388 176.955 176.600 -0.054 0.000 1.045 112 E CA 1.302 57.644 56.400 -0.097 0.000 0.872 112 E CB 0.029 29.683 29.700 -0.077 0.000 0.797 112 E HN 0.464 nan 8.360 nan 0.000 0.538 113 A N 0.038 122.837 122.820 -0.034 0.000 2.476 113 A HA 0.520 4.840 4.320 -0.000 0.000 0.263 113 A C 1.405 178.992 177.584 0.004 0.000 1.342 113 A CA 0.595 52.627 52.037 -0.008 0.000 0.926 113 A CB -0.377 18.628 19.000 0.008 0.000 1.019 113 A HN 0.457 nan 8.150 nan 0.000 0.515 114 G N -0.901 107.894 108.800 -0.008 0.000 2.493 114 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.206 114 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.206 114 G C 0.182 175.097 174.900 0.024 0.000 1.109 114 G CA -0.115 44.988 45.100 0.006 0.000 0.689 114 G HN 0.409 nan 8.290 nan 0.000 0.516 115 L N 1.419 122.683 121.223 0.069 0.000 2.581 115 L HA 0.282 4.622 4.340 -0.000 0.000 0.299 115 L C 0.707 177.643 176.870 0.110 0.000 1.261 115 L CA 1.074 56.012 54.840 0.163 0.000 0.866 115 L CB 0.796 43.076 42.059 0.369 0.000 1.113 115 L HN 0.612 nan 8.230 nan 0.000 0.514 116 Q N 4.343 124.254 119.800 0.185 0.000 2.431 116 Q HA 0.555 4.895 4.340 -0.000 0.000 0.249 116 Q C -1.006 175.150 176.000 0.259 0.000 1.025 116 Q CA -0.175 55.696 55.803 0.113 0.000 0.835 116 Q CB 0.591 29.379 28.738 0.084 0.000 1.207 116 Q HN 0.383 nan 8.270 nan 0.000 0.490 117 F N 0.000 119.953 119.950 0.005 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.007 58.000 0.012 0.000 1.383 117 F CB 0.000 39.018 39.000 0.031 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574