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 1f7n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIEGDGILD KRSEDAGYDL LAAKEIHLLP GEVKVIPTGV KLMLPKGYWG DATA SEQUENCE LIIGKSSIGS KGLDVLGGVI DEGYRGEIGV IMINVSRKSI TLMERQKIAQ DATA SEQUENCE LIILPCKHEV LEQGKVV 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 0.000 176.257 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 2 I N 3.332 123.869 120.570 -0.055 0.000 2.441 2 I HA 0.549 4.720 4.170 0.003 0.000 0.287 2 I C -0.033 176.048 176.117 -0.060 0.000 1.049 2 I CA -0.337 60.934 61.300 -0.049 0.000 1.381 2 I CB 0.544 38.523 38.000 -0.035 0.000 1.409 2 I HN 0.761 nan 8.210 nan 0.000 0.523 3 I N 2.703 123.237 120.570 -0.060 0.000 3.074 3 I HA 0.655 4.827 4.170 0.003 0.000 0.310 3 I C -0.742 175.347 176.117 -0.046 0.000 1.153 3 I CA -0.847 60.415 61.300 -0.063 0.000 0.993 3 I CB 2.821 40.771 38.000 -0.084 0.000 1.237 3 I HN 0.436 nan 8.210 nan 0.000 0.443 4 E N 1.390 121.565 120.200 -0.041 0.000 2.272 4 E HA 0.645 4.997 4.350 0.003 0.000 0.269 4 E C -0.580 176.004 176.600 -0.027 0.000 0.877 4 E CA -0.509 55.872 56.400 -0.032 0.000 0.755 4 E CB 2.220 31.900 29.700 -0.033 0.000 1.192 4 E HN 1.188 nan 8.360 nan 0.000 0.422 5 G N 2.469 111.257 108.800 -0.021 0.000 2.612 5 G HA2 -0.151 3.811 3.960 0.003 0.000 0.686 5 G HA3 -0.151 3.811 3.960 0.003 0.000 0.686 5 G C -0.430 174.462 174.900 -0.013 0.000 1.274 5 G CA -0.156 44.935 45.100 -0.015 0.000 0.849 5 G HN 0.679 nan 8.290 nan 0.000 0.595 6 D N -0.758 119.637 120.400 -0.007 0.000 2.538 6 D HA 0.264 4.905 4.640 0.003 0.000 0.231 6 D C 1.488 177.789 176.300 0.001 0.000 1.229 6 D CA 0.790 54.788 54.000 -0.003 0.000 0.828 6 D CB 0.176 40.975 40.800 -0.001 0.000 1.035 6 D HN 1.070 nan 8.370 nan 0.000 0.495 7 G N 0.675 109.475 108.800 0.001 0.000 3.088 7 G HA2 0.248 4.209 3.960 0.003 0.000 0.212 7 G HA3 0.248 4.209 3.960 0.003 0.000 0.212 7 G C 0.305 175.213 174.900 0.012 0.000 1.173 7 G CA -0.171 44.933 45.100 0.007 0.000 0.779 7 G HN 0.378 nan 8.290 nan 0.000 0.540 8 I N 0.275 120.851 120.570 0.009 0.000 2.582 8 I HA 0.526 4.697 4.170 0.003 0.000 0.292 8 I C -1.200 174.942 176.117 0.041 0.000 1.066 8 I CA -1.183 60.130 61.300 0.021 0.000 1.053 8 I CB 2.161 40.148 38.000 -0.022 0.000 1.241 8 I HN -0.223 nan 8.210 nan 0.000 0.421 9 L N 6.146 127.422 121.223 0.088 0.000 2.325 9 L HA 0.476 4.818 4.340 0.003 0.000 0.278 9 L C -0.355 176.624 176.870 0.183 0.000 1.023 9 L CA -0.949 53.949 54.840 0.097 0.000 0.811 9 L CB 1.457 43.554 42.059 0.063 0.000 1.249 9 L HN 0.538 nan 8.230 nan 0.000 0.431 10 D N 2.815 123.298 120.400 0.138 0.000 2.449 10 D HA 0.085 4.727 4.640 0.003 0.000 0.236 10 D C -0.188 176.159 176.300 0.078 0.000 1.149 10 D CA 0.517 54.616 54.000 0.164 0.000 0.878 10 D CB 1.253 42.103 40.800 0.083 0.000 1.198 10 D HN 0.479 nan 8.370 nan 0.000 0.446 11 K N 0.690 121.082 120.400 -0.012 0.000 2.346 11 K HA 0.584 4.906 4.320 0.003 0.000 0.238 11 K C -0.173 176.361 176.600 -0.110 0.000 1.039 11 K CA -0.928 55.273 56.287 -0.143 0.000 0.861 11 K CB 1.973 34.237 32.500 -0.393 0.000 1.278 11 K HN 0.176 nan 8.250 nan 0.000 0.460 12 R N 0.003 120.437 120.500 -0.109 0.000 2.541 12 R HA 0.187 4.529 4.340 0.003 0.000 0.263 12 R C 1.112 177.354 176.300 -0.096 0.000 1.112 12 R CA -0.512 55.542 56.100 -0.078 0.000 1.170 12 R CB 0.673 30.936 30.300 -0.061 0.000 1.167 12 R HN 0.666 nan 8.270 nan 0.000 0.582 13 S N 1.106 116.766 115.700 -0.068 0.000 2.383 13 S HA -0.121 4.350 4.470 0.003 0.000 0.227 13 S C 1.112 175.669 174.600 -0.071 0.000 1.026 13 S CA 1.512 59.673 58.200 -0.065 0.000 0.981 13 S CB -0.093 63.082 63.200 -0.042 0.000 0.818 13 S HN 0.547 nan 8.310 nan 0.000 0.472 14 E N 1.041 121.202 120.200 -0.065 0.000 2.502 14 E HA 0.085 4.437 4.350 0.003 0.000 0.194 14 E C -0.389 176.166 176.600 -0.075 0.000 1.062 14 E CA 0.308 56.672 56.400 -0.060 0.000 0.867 14 E CB -0.006 29.666 29.700 -0.046 0.000 0.888 14 E HN 0.321 nan 8.360 nan 0.000 0.510 15 D N 0.024 120.361 120.400 -0.105 0.000 2.175 15 D HA 0.282 4.924 4.640 0.003 0.000 0.248 15 D C 0.588 176.791 176.300 -0.161 0.000 1.047 15 D CA -0.214 53.710 54.000 -0.126 0.000 0.883 15 D CB 1.719 42.429 40.800 -0.149 0.000 1.180 15 D HN 0.054 nan 8.370 nan 0.000 0.438 16 A N 1.775 124.512 122.820 -0.137 0.000 1.930 16 A HA 0.326 4.648 4.320 0.003 0.000 0.215 16 A C 1.064 178.535 177.584 -0.189 0.000 1.176 16 A CA 1.257 53.212 52.037 -0.136 0.000 0.632 16 A CB -0.123 18.824 19.000 -0.089 0.000 0.819 16 A HN 0.523 nan 8.150 nan 0.000 0.445 17 G N -2.611 106.070 108.800 -0.198 0.000 2.658 17 G HA2 0.535 4.497 3.960 0.003 0.000 0.292 17 G HA3 0.535 4.497 3.960 0.003 0.000 0.292 17 G C -1.357 173.377 174.900 -0.277 0.000 1.320 17 G CA -0.678 44.303 45.100 -0.198 0.000 0.933 17 G HN 0.094 nan 8.290 nan 0.000 0.476 18 Y N 0.653 120.932 120.300 -0.036 0.000 2.320 18 Y HA 0.284 4.835 4.550 0.002 0.000 0.334 18 Y C 0.389 176.277 175.900 -0.020 0.000 1.055 18 Y CA -0.830 57.253 58.100 -0.027 0.000 1.143 18 Y CB 1.101 39.545 38.460 -0.027 0.000 1.193 18 Y HN 0.263 nan 8.280 nan 0.000 0.477 19 D N 2.904 123.367 120.400 0.105 0.000 2.424 19 D HA 0.153 4.794 4.640 0.003 0.000 0.244 19 D C -0.707 175.636 176.300 0.071 0.000 1.134 19 D CA 0.117 54.154 54.000 0.062 0.000 0.881 19 D CB 1.240 42.060 40.800 0.033 0.000 1.191 19 D HN 0.207 nan 8.370 nan 0.000 0.445 20 L N 2.842 124.095 121.223 0.050 0.000 2.329 20 L HA 0.353 4.694 4.340 0.003 0.000 0.279 20 L C -0.412 176.473 176.870 0.025 0.000 1.014 20 L CA -0.767 54.096 54.840 0.039 0.000 0.814 20 L CB 1.420 43.502 42.059 0.038 0.000 1.257 20 L HN 0.165 nan 8.230 nan 0.000 0.424 21 L N 2.080 123.315 121.223 0.019 0.000 2.334 21 L HA 0.741 5.082 4.340 0.003 0.000 0.270 21 L C 0.279 177.153 176.870 0.007 0.000 1.018 21 L CA -0.893 53.954 54.840 0.011 0.000 0.811 21 L CB 1.266 43.330 42.059 0.009 0.000 1.271 21 L HN 0.679 nan 8.230 nan 0.000 0.443 22 A N 0.824 123.644 122.820 -0.000 0.000 2.320 22 A HA 0.608 4.930 4.320 0.003 0.000 0.287 22 A C 0.878 178.458 177.584 -0.006 0.000 1.181 22 A CA 0.210 52.244 52.037 -0.005 0.000 0.831 22 A CB 0.505 19.495 19.000 -0.016 0.000 1.102 22 A HN 0.906 nan 8.150 nan 0.000 0.513 23 A N 2.551 125.369 122.820 -0.002 0.000 2.119 23 A HA 0.211 4.533 4.320 0.003 0.000 0.217 23 A C 0.936 178.516 177.584 -0.006 0.000 1.153 23 A CA 1.508 53.544 52.037 -0.001 0.000 0.692 23 A CB -0.285 18.717 19.000 0.004 0.000 0.799 23 A HN 0.910 nan 8.150 nan 0.000 0.458 24 K N -1.025 119.367 120.400 -0.013 0.000 2.579 24 K HA 0.441 4.763 4.320 0.003 0.000 0.284 24 K C -1.053 175.522 176.600 -0.042 0.000 0.990 24 K CA -0.810 55.466 56.287 -0.019 0.000 0.880 24 K CB 0.894 33.389 32.500 -0.009 0.000 1.488 24 K HN -0.011 nan 8.250 nan 0.000 0.425 25 E N 1.306 121.471 120.200 -0.058 0.000 2.384 25 E HA 0.116 4.468 4.350 0.003 0.000 0.266 25 E C -0.680 175.809 176.600 -0.184 0.000 1.012 25 E CA -0.249 56.075 56.400 -0.128 0.000 0.901 25 E CB 0.560 30.183 29.700 -0.128 0.000 0.967 25 E HN 0.318 nan 8.360 nan 0.000 0.435 26 I N 3.982 124.390 120.570 -0.270 0.000 2.569 26 I HA 0.225 4.396 4.170 0.003 0.000 0.290 26 I C -0.867 175.047 176.117 -0.338 0.000 1.088 26 I CA -0.583 60.580 61.300 -0.228 0.000 1.047 26 I CB 1.574 39.519 38.000 -0.092 0.000 1.237 26 I HN 0.618 nan 8.210 nan 0.000 0.421 27 H N 5.719 124.793 119.070 0.007 0.000 2.469 27 H HA 0.739 5.296 4.556 0.001 0.000 0.342 27 H C -0.824 174.508 175.328 0.006 0.000 1.115 27 H CA -0.555 55.497 56.048 0.006 0.000 1.204 27 H CB 2.212 31.977 29.762 0.005 0.000 1.492 27 H HN 0.352 nan 8.280 nan 0.000 0.499 28 L N 3.634 124.924 121.223 0.113 0.000 2.439 28 L HA 0.353 4.695 4.340 0.003 0.000 0.270 28 L C -0.903 176.000 176.870 0.055 0.000 0.972 28 L CA -0.457 54.422 54.840 0.066 0.000 0.836 28 L CB 1.734 43.815 42.059 0.036 0.000 1.255 28 L HN 0.364 nan 8.230 nan 0.000 0.404 29 L N 3.799 125.048 121.223 0.043 0.000 2.421 29 L HA 0.483 4.825 4.340 0.003 0.000 0.263 29 L C -2.072 174.812 176.870 0.023 0.000 1.122 29 L CA -1.867 52.991 54.840 0.030 0.000 0.804 29 L CB 0.928 43.000 42.059 0.022 0.000 1.150 29 L HN 0.269 nan 8.230 nan 0.000 0.457 30 P HA -0.032 nan 4.420 nan 0.000 0.261 30 P C 0.581 177.889 177.300 0.013 0.000 1.173 30 P CA 1.000 64.108 63.100 0.014 0.000 0.760 30 P CB 0.436 32.143 31.700 0.012 0.000 0.783 31 G N 1.499 110.306 108.800 0.012 0.000 2.162 31 G HA2 -0.264 3.698 3.960 0.003 0.000 0.260 31 G HA3 -0.264 3.698 3.960 0.003 0.000 0.260 31 G C 0.068 174.975 174.900 0.012 0.000 0.976 31 G CA -0.245 44.861 45.100 0.011 0.000 0.655 31 G HN 0.564 nan 8.290 nan 0.000 0.533 32 E N -0.210 120.000 120.200 0.015 0.000 2.216 32 E HA 0.500 4.852 4.350 0.003 0.000 0.279 32 E C -0.098 176.512 176.600 0.016 0.000 0.997 32 E CA -0.577 55.833 56.400 0.017 0.000 0.817 32 E CB 1.807 31.521 29.700 0.023 0.000 1.096 32 E HN 0.155 nan 8.360 nan 0.000 0.393 33 V N 3.593 123.515 119.914 0.014 0.000 2.417 33 V HA 0.443 4.564 4.120 0.003 0.000 0.291 33 V C -0.169 175.934 176.094 0.014 0.000 1.024 33 V CA -0.677 61.631 62.300 0.013 0.000 0.861 33 V CB 1.382 33.211 31.823 0.010 0.000 0.985 33 V HN 0.576 nan 8.190 nan 0.000 0.436 34 K N 2.626 123.035 120.400 0.014 0.000 2.498 34 K HA 0.639 4.960 4.320 0.003 0.000 0.254 34 K C -1.478 175.129 176.600 0.013 0.000 0.933 34 K CA -0.721 55.575 56.287 0.015 0.000 0.806 34 K CB 2.848 35.358 32.500 0.017 0.000 1.301 34 K HN 0.450 nan 8.250 nan 0.000 0.432 35 V N 5.309 125.231 119.914 0.014 0.000 2.372 35 V HA 0.237 4.359 4.120 0.003 0.000 0.261 35 V C 0.093 176.196 176.094 0.015 0.000 1.055 35 V CA -0.427 61.882 62.300 0.014 0.000 0.930 35 V CB 0.205 32.038 31.823 0.016 0.000 1.031 35 V HN 0.583 nan 8.190 nan 0.000 0.479 36 I N 8.769 129.347 120.570 0.012 0.000 2.416 36 I HA 0.272 4.444 4.170 0.003 0.000 0.288 36 I C -2.101 174.025 176.117 0.016 0.000 1.051 36 I CA -1.620 59.685 61.300 0.009 0.000 1.375 36 I CB 1.206 39.208 38.000 0.003 0.000 1.407 36 I HN 0.410 nan 8.210 nan 0.000 0.516 37 P HA 0.224 nan 4.420 nan 0.000 0.284 37 P C 0.298 177.609 177.300 0.018 0.000 1.258 37 P CA -0.400 62.713 63.100 0.022 0.000 0.824 37 P CB 1.150 32.863 31.700 0.021 0.000 1.038 38 T N -3.303 111.266 114.554 0.024 0.000 2.955 38 T HA 0.322 4.673 4.350 0.003 0.000 0.251 38 T C 1.317 176.026 174.700 0.015 0.000 1.002 38 T CA 0.625 62.737 62.100 0.020 0.000 0.970 38 T CB -0.687 68.196 68.868 0.026 0.000 1.091 38 T HN 0.598 nan 8.240 nan 0.000 0.495 39 G N 1.353 110.163 108.800 0.018 0.000 2.179 39 G HA2 -0.204 3.758 3.960 0.003 0.000 0.260 39 G HA3 -0.204 3.758 3.960 0.003 0.000 0.260 39 G C 0.198 175.101 174.900 0.005 0.000 0.977 39 G CA 0.412 45.518 45.100 0.010 0.000 0.641 39 G HN 1.594 nan 8.290 nan 0.000 0.533 40 V N -1.540 118.381 119.914 0.010 0.000 2.630 40 V HA 0.924 5.046 4.120 0.003 0.000 0.305 40 V C -0.115 175.982 176.094 0.005 0.000 1.046 40 V CA -0.852 61.448 62.300 0.001 0.000 0.934 40 V CB 1.708 33.529 31.823 -0.005 0.000 1.003 40 V HN 0.328 nan 8.190 nan 0.000 0.451 41 K N 4.762 125.151 120.400 -0.018 0.000 2.400 41 K HA 0.898 5.219 4.320 0.003 0.000 0.246 41 K C -1.573 175.006 176.600 -0.035 0.000 0.995 41 K CA -0.811 55.455 56.287 -0.034 0.000 0.840 41 K CB 2.216 34.673 32.500 -0.071 0.000 1.293 41 K HN 0.772 nan 8.250 nan 0.000 0.445 42 L N -2.690 118.514 121.223 -0.032 0.000 2.671 42 L HA 0.557 4.898 4.340 0.003 0.000 0.259 42 L C -0.880 175.977 176.870 -0.022 0.000 1.021 42 L CA -0.937 53.882 54.840 -0.036 0.000 0.871 42 L CB 1.310 43.339 42.059 -0.050 0.000 1.472 42 L HN 0.593 nan 8.230 nan 0.000 0.410 43 M N 2.271 121.855 119.600 -0.027 0.000 2.158 43 M HA 0.489 4.971 4.480 0.003 0.000 0.326 43 M C -1.121 175.180 176.300 0.001 0.000 1.014 43 M CA -0.496 54.799 55.300 -0.008 0.000 0.961 43 M CB 0.734 33.325 32.600 -0.015 0.000 1.327 43 M HN 0.588 nan 8.290 nan 0.000 0.393 44 L N 5.718 126.961 121.223 0.032 0.000 2.514 44 L HA 0.133 4.475 4.340 0.003 0.000 0.280 44 L C -1.685 175.224 176.870 0.063 0.000 1.223 44 L CA -1.344 53.523 54.840 0.046 0.000 0.864 44 L CB -0.064 42.060 42.059 0.108 0.000 1.118 44 L HN 0.351 nan 8.230 nan 0.000 0.494 45 P HA 0.051 nan 4.420 nan 0.000 0.271 45 P C -0.861 176.569 177.300 0.216 0.000 1.218 45 P CA -0.310 62.842 63.100 0.086 0.000 0.780 45 P CB 0.473 32.164 31.700 -0.016 0.000 0.901 46 K N 1.145 121.649 120.400 0.172 0.000 2.489 46 K HA 0.226 4.547 4.320 0.003 0.000 0.278 46 K C 1.251 177.980 176.600 0.215 0.000 1.000 46 K CA 1.197 57.580 56.287 0.160 0.000 1.012 46 K CB -0.345 32.213 32.500 0.096 0.000 0.903 46 K HN 0.866 nan 8.250 nan 0.000 0.485 47 G N 2.073 110.943 108.800 0.115 0.000 2.176 47 G HA2 -0.248 3.714 3.960 0.003 0.000 0.232 47 G HA3 -0.248 3.714 3.960 0.003 0.000 0.232 47 G C -0.755 173.981 174.900 -0.274 0.000 0.986 47 G CA -0.218 44.836 45.100 -0.077 0.000 0.643 47 G HN 0.542 nan 8.290 nan 0.000 0.522 48 Y N -0.453 119.922 120.300 0.125 0.000 2.581 48 Y HA 0.752 5.303 4.550 0.002 0.000 0.345 48 Y C 0.268 176.307 175.900 0.232 0.000 1.036 48 Y CA -1.220 56.967 58.100 0.144 0.000 1.042 48 Y CB 1.138 39.622 38.460 0.041 0.000 1.289 48 Y HN 0.364 nan 8.280 nan 0.000 0.471 49 W N -0.229 121.188 121.300 0.194 0.000 2.967 49 W HA 0.893 5.553 4.660 0.001 0.000 0.342 49 W C -1.094 175.495 176.519 0.117 0.000 1.162 49 W CA -1.914 55.503 57.345 0.120 0.000 1.085 49 W CB 1.329 30.832 29.460 0.072 0.000 1.460 49 W HN 0.794 nan 8.180 nan 0.000 0.584 50 G N 1.395 110.326 108.800 0.218 0.000 2.461 50 G HA2 0.560 4.522 3.960 0.003 0.000 0.323 50 G HA3 0.560 4.522 3.960 0.003 0.000 0.323 50 G C -2.317 172.605 174.900 0.036 0.000 1.229 50 G CA -0.879 44.214 45.100 -0.011 0.000 0.941 50 G HN 0.497 nan 8.290 nan 0.000 0.477 51 L N 3.442 124.558 121.223 -0.177 0.000 2.313 51 L HA 0.585 4.927 4.340 0.003 0.000 0.283 51 L C -0.503 176.378 176.870 0.018 0.000 1.013 51 L CA -0.878 53.945 54.840 -0.029 0.000 0.816 51 L CB 1.199 43.124 42.059 -0.223 0.000 1.236 51 L HN 0.338 nan 8.230 nan 0.000 0.419 52 I N 6.558 127.171 120.570 0.072 0.000 2.342 52 I HA 0.388 4.559 4.170 0.003 0.000 0.291 52 I C -0.086 176.058 176.117 0.045 0.000 1.010 52 I CA -0.181 61.148 61.300 0.050 0.000 1.308 52 I CB 1.119 39.149 38.000 0.049 0.000 1.400 52 I HN 0.686 nan 8.210 nan 0.000 0.488 53 I N 3.411 123.999 120.570 0.030 0.000 2.994 53 I HA 0.664 4.835 4.170 0.003 0.000 0.306 53 I C 0.347 176.475 176.117 0.018 0.000 1.195 53 I CA -0.458 60.857 61.300 0.026 0.000 1.001 53 I CB 2.315 40.327 38.000 0.019 0.000 1.244 53 I HN 0.606 nan 8.210 nan 0.000 0.437 54 G N 3.762 112.572 108.800 0.016 0.000 2.606 54 G HA2 0.286 4.248 3.960 0.003 0.000 0.252 54 G HA3 0.286 4.248 3.960 0.003 0.000 0.252 54 G C -0.852 174.052 174.900 0.007 0.000 1.206 54 G CA -0.471 44.636 45.100 0.012 0.000 0.861 54 G HN 0.603 nan 8.290 nan 0.000 0.561 55 K N -0.147 120.256 120.400 0.005 0.000 2.123 55 K HA 0.228 4.550 4.320 0.003 0.000 0.259 55 K C 1.501 178.101 176.600 0.001 0.000 0.960 55 K CA -0.240 56.047 56.287 0.001 0.000 0.872 55 K CB 1.748 34.248 32.500 0.001 0.000 1.079 55 K HN 0.547 nan 8.250 nan 0.000 0.440 56 S N 0.036 115.735 115.700 -0.002 0.000 2.419 56 S HA -0.189 4.283 4.470 0.003 0.000 0.233 56 S C 1.881 176.481 174.600 -0.000 0.000 1.016 56 S CA 1.627 59.826 58.200 -0.001 0.000 0.974 56 S CB -0.297 62.901 63.200 -0.003 0.000 0.786 56 S HN 0.691 nan 8.310 nan 0.000 0.492 57 S N 3.108 118.807 115.700 -0.001 0.000 2.368 57 S HA -0.071 4.400 4.470 0.003 0.000 0.224 57 S C 2.015 176.615 174.600 0.001 0.000 1.029 57 S CA 0.927 59.127 58.200 -0.001 0.000 0.988 57 S CB -0.918 62.281 63.200 -0.002 0.000 0.838 57 S HN 0.775 nan 8.310 nan 0.000 0.462 58 I N 0.764 121.335 120.570 0.001 0.000 2.480 58 I HA 0.376 4.548 4.170 0.003 0.000 0.251 58 I C 2.351 178.470 176.117 0.004 0.000 1.124 58 I CA 1.070 62.372 61.300 0.002 0.000 1.444 58 I CB -1.117 36.884 38.000 0.002 0.000 1.098 58 I HN 0.220 nan 8.210 nan 0.000 0.428 59 G N 1.237 110.039 108.800 0.004 0.000 2.422 59 G HA2 -0.251 3.711 3.960 0.003 0.000 0.218 59 G HA3 -0.251 3.711 3.960 0.003 0.000 0.218 59 G C 1.675 176.577 174.900 0.005 0.000 1.146 59 G CA 1.029 46.132 45.100 0.005 0.000 0.769 59 G HN 0.606 nan 8.290 nan 0.000 0.547 60 S N -0.139 115.563 115.700 0.003 0.000 2.595 60 S HA 0.097 4.568 4.470 0.003 0.000 0.235 60 S C 1.659 176.261 174.600 0.004 0.000 0.974 60 S CA 0.918 59.120 58.200 0.003 0.000 0.942 60 S CB 0.101 63.303 63.200 0.002 0.000 0.766 60 S HN 0.172 nan 8.310 nan 0.000 0.536 61 K N 0.886 121.289 120.400 0.005 0.000 2.358 61 K HA 0.394 4.716 4.320 0.003 0.000 0.197 61 K C 1.115 177.719 176.600 0.007 0.000 1.025 61 K CA 0.281 56.571 56.287 0.006 0.000 1.104 61 K CB 0.052 32.556 32.500 0.006 0.000 0.855 61 K HN 0.437 nan 8.250 nan 0.000 0.531 62 G N 0.678 109.482 108.800 0.007 0.000 2.132 62 G HA2 -0.220 3.742 3.960 0.003 0.000 0.228 62 G HA3 -0.220 3.742 3.960 0.003 0.000 0.228 62 G C -0.644 174.261 174.900 0.008 0.000 1.000 62 G CA -0.309 44.795 45.100 0.007 0.000 0.693 62 G HN 0.107 nan 8.290 nan 0.000 0.515 63 L N 0.692 121.920 121.223 0.008 0.000 2.317 63 L HA 0.823 5.164 4.340 0.003 0.000 0.281 63 L C -0.172 176.704 176.870 0.008 0.000 1.024 63 L CA -0.692 54.153 54.840 0.008 0.000 0.810 63 L CB 1.856 43.919 42.059 0.007 0.000 1.240 63 L HN 0.215 nan 8.230 nan 0.000 0.427 64 D N 1.356 121.762 120.400 0.009 0.000 2.419 64 D HA 0.565 5.206 4.640 0.003 0.000 0.234 64 D C -1.353 174.954 176.300 0.012 0.000 1.014 64 D CA -0.264 53.742 54.000 0.011 0.000 0.919 64 D CB 2.424 43.230 40.800 0.011 0.000 1.366 64 D HN 0.139 nan 8.370 nan 0.000 0.490 65 V N 2.847 122.770 119.914 0.014 0.000 2.398 65 V HA 0.421 4.543 4.120 0.003 0.000 0.286 65 V C -0.352 175.753 176.094 0.018 0.000 1.026 65 V CA -0.663 61.647 62.300 0.016 0.000 0.868 65 V CB 1.212 33.047 31.823 0.020 0.000 0.982 65 V HN 0.431 nan 8.190 nan 0.000 0.443 66 L N 3.429 124.661 121.223 0.015 0.000 2.332 66 L HA 0.942 5.283 4.340 0.003 0.000 0.269 66 L C 1.047 177.924 176.870 0.013 0.000 1.016 66 L CA 1.217 56.065 54.840 0.013 0.000 0.809 66 L CB 0.994 43.058 42.059 0.008 0.000 1.280 66 L HN 0.863 nan 8.230 nan 0.000 0.447 67 G N 1.217 110.022 108.800 0.010 0.000 2.591 67 G HA2 0.106 4.068 3.960 0.003 0.000 0.298 67 G HA3 0.106 4.068 3.960 0.003 0.000 0.298 67 G C 0.688 175.604 174.900 0.026 0.000 1.195 67 G CA 0.365 45.468 45.100 0.006 0.000 0.989 67 G HN 1.964 nan 8.290 nan 0.000 0.551 68 G N -3.193 105.623 108.800 0.028 0.000 2.143 68 G HA2 0.199 4.161 3.960 0.003 0.000 0.175 68 G HA3 0.199 4.161 3.960 0.003 0.000 0.175 68 G C 0.035 175.012 174.900 0.127 0.000 1.004 68 G CA 0.660 45.799 45.100 0.066 0.000 0.671 68 G HN 1.853 nan 8.290 nan 0.000 0.512 69 V N 2.726 122.693 119.914 0.088 0.000 2.334 69 V HA 0.524 4.646 4.120 0.003 0.000 0.281 69 V C 0.200 176.344 176.094 0.084 0.000 1.016 69 V CA -1.034 61.358 62.300 0.152 0.000 0.832 69 V CB 1.507 33.335 31.823 0.008 0.000 0.999 69 V HN 0.254 nan 8.190 nan 0.000 0.439 70 I N 3.974 124.656 120.570 0.187 0.000 2.304 70 I HA 0.367 4.539 4.170 0.003 0.000 0.291 70 I C 0.346 176.577 176.117 0.190 0.000 1.018 70 I CA -0.265 61.097 61.300 0.103 0.000 1.260 70 I CB 1.018 39.097 38.000 0.132 0.000 1.390 70 I HN 0.543 nan 8.210 nan 0.000 0.475 71 D N 5.500 125.965 120.400 0.108 0.000 2.304 71 D HA 0.011 4.652 4.640 0.003 0.000 0.247 71 D C 1.186 177.603 176.300 0.195 0.000 1.089 71 D CA -0.195 53.890 54.000 0.142 0.000 0.910 71 D CB 2.001 42.845 40.800 0.073 0.000 1.199 71 D HN 0.575 nan 8.370 nan 0.000 0.426 72 E N 2.048 122.363 120.200 0.191 0.000 2.130 72 E HA -0.195 4.156 4.350 0.003 0.000 0.196 72 E C 1.565 178.249 176.600 0.140 0.000 0.998 72 E CA 1.359 57.863 56.400 0.173 0.000 0.806 72 E CB -0.138 29.659 29.700 0.162 0.000 0.738 72 E HN 0.631 nan 8.360 nan 0.000 0.459 73 G N -0.254 108.624 108.800 0.129 0.000 2.650 73 G HA2 -0.182 3.779 3.960 0.003 0.000 0.214 73 G HA3 -0.182 3.779 3.960 0.003 0.000 0.214 73 G C 0.409 175.391 174.900 0.136 0.000 1.136 73 G CA -0.142 45.021 45.100 0.105 0.000 0.789 73 G HN 0.375 nan 8.290 nan 0.000 0.536 74 Y N 1.237 121.560 120.300 0.038 0.000 2.610 74 Y HA 0.245 4.797 4.550 0.003 0.000 0.332 74 Y C 1.296 177.209 175.900 0.023 0.000 1.201 74 Y CA -0.150 57.968 58.100 0.030 0.000 1.465 74 Y CB 0.707 39.190 38.460 0.038 0.000 1.283 74 Y HN -0.092 nan 8.280 nan 0.000 0.563 75 R N 3.707 123.903 120.500 -0.508 0.000 2.521 75 R HA 0.192 4.533 4.340 0.003 0.000 0.289 75 R C 0.707 176.639 176.300 -0.613 0.000 0.936 75 R CA 0.394 56.248 56.100 -0.409 0.000 1.089 75 R CB 0.340 30.515 30.300 -0.207 0.000 1.348 75 R HN 0.860 nan 8.270 nan 0.000 0.536 76 G N 1.311 109.384 108.800 -1.211 0.000 2.631 76 G HA2 -0.014 3.947 3.960 0.003 0.000 0.271 76 G HA3 -0.014 3.947 3.960 0.003 0.000 0.271 76 G C -0.319 174.313 174.900 -0.447 0.000 1.302 76 G CA -0.348 44.293 45.100 -0.765 0.000 1.002 76 G HN 0.190 nan 8.290 nan 0.000 0.519 77 E N -1.151 119.002 120.200 -0.079 0.000 2.343 77 E HA 0.255 4.607 4.350 0.003 0.000 0.269 77 E C -0.091 176.648 176.600 0.232 0.000 1.047 77 E CA -0.577 55.855 56.400 0.052 0.000 0.874 77 E CB 0.621 30.345 29.700 0.039 0.000 1.033 77 E HN 0.263 nan 8.360 nan 0.000 0.409 78 I N 3.210 123.895 120.570 0.192 0.000 2.441 78 I HA 0.305 4.477 4.170 0.003 0.000 0.287 78 I C 0.625 176.805 176.117 0.105 0.000 1.049 78 I CA -0.133 61.280 61.300 0.188 0.000 1.381 78 I CB 1.129 39.206 38.000 0.127 0.000 1.409 78 I HN 0.578 nan 8.210 nan 0.000 0.523 79 G N 5.189 114.036 108.800 0.078 0.000 2.542 79 G HA2 0.594 4.556 3.960 0.003 0.000 0.311 79 G HA3 0.594 4.556 3.960 0.003 0.000 0.311 79 G C -1.201 173.715 174.900 0.027 0.000 1.298 79 G CA -0.369 44.759 45.100 0.047 0.000 0.973 79 G HN 0.332 nan 8.290 nan 0.000 0.487 80 V N 2.874 122.802 119.914 0.023 0.000 2.370 80 V HA 0.320 4.441 4.120 0.003 0.000 0.283 80 V C 0.136 176.238 176.094 0.013 0.000 1.023 80 V CA -0.548 61.763 62.300 0.018 0.000 0.857 80 V CB 1.237 33.072 31.823 0.019 0.000 0.985 80 V HN 0.604 nan 8.190 nan 0.000 0.443 81 I N 6.341 126.917 120.570 0.011 0.000 2.308 81 I HA 0.310 4.482 4.170 0.003 0.000 0.293 81 I C 0.145 176.268 176.117 0.010 0.000 1.078 81 I CA 0.411 61.716 61.300 0.009 0.000 1.292 81 I CB 0.285 38.288 38.000 0.005 0.000 1.423 81 I HN 0.414 nan 8.210 nan 0.000 0.493 82 M N 7.541 127.147 119.600 0.010 0.000 2.436 82 M HA 0.613 5.094 4.480 0.003 0.000 0.331 82 M C -0.755 175.551 176.300 0.010 0.000 1.135 82 M CA -0.726 54.579 55.300 0.009 0.000 0.987 82 M CB 2.502 35.106 32.600 0.007 0.000 1.687 82 M HN 0.377 nan 8.290 nan 0.000 0.445 83 I N 0.416 120.993 120.570 0.010 0.000 2.647 83 I HA 0.443 4.615 4.170 0.003 0.000 0.295 83 I C -0.362 175.762 176.117 0.011 0.000 1.078 83 I CA -0.811 60.495 61.300 0.011 0.000 1.048 83 I CB 1.633 39.639 38.000 0.010 0.000 1.239 83 I HN 0.491 nan 8.210 nan 0.000 0.421 84 N N 4.103 122.811 118.700 0.013 0.000 2.439 84 N HA 0.248 4.990 4.740 0.003 0.000 0.243 84 N C 0.351 175.868 175.510 0.012 0.000 1.088 84 N CA -0.432 52.626 53.050 0.013 0.000 0.940 84 N CB 1.401 39.898 38.487 0.017 0.000 1.180 84 N HN 0.662 nan 8.380 nan 0.000 0.505 85 V N 0.951 120.871 119.914 0.010 0.000 3.444 85 V HA 0.231 4.352 4.120 0.003 0.000 0.308 85 V C 1.040 177.139 176.094 0.008 0.000 1.371 85 V CA -0.257 62.049 62.300 0.009 0.000 1.141 85 V CB -1.104 30.724 31.823 0.008 0.000 1.037 85 V HN 0.530 nan 8.190 nan 0.000 0.433 86 S N 0.790 116.496 115.700 0.009 0.000 2.694 86 S HA 0.491 4.963 4.470 0.003 0.000 0.278 86 S C 0.725 175.331 174.600 0.009 0.000 1.152 86 S CA -0.766 57.439 58.200 0.009 0.000 1.010 86 S CB 1.342 64.548 63.200 0.009 0.000 1.104 86 S HN 0.292 nan 8.310 nan 0.000 0.547 87 R N 0.863 121.368 120.500 0.009 0.000 2.468 87 R HA 0.280 4.622 4.340 0.003 0.000 0.280 87 R C -0.053 176.252 176.300 0.009 0.000 0.963 87 R CA -0.021 56.084 56.100 0.008 0.000 1.083 87 R CB -0.321 29.983 30.300 0.007 0.000 1.200 87 R HN 0.754 nan 8.270 nan 0.000 0.541 88 K N -0.496 119.910 120.400 0.011 0.000 2.385 88 K HA 0.337 4.658 4.320 0.003 0.000 0.248 88 K C -0.504 176.106 176.600 0.018 0.000 0.955 88 K CA -0.534 55.761 56.287 0.013 0.000 0.816 88 K CB 2.034 34.541 32.500 0.012 0.000 1.250 88 K HN -0.227 nan 8.250 nan 0.000 0.434 89 S N 1.675 117.388 115.700 0.021 0.000 2.576 89 S HA 0.465 4.937 4.470 0.003 0.000 0.276 89 S C -0.018 174.604 174.600 0.038 0.000 1.339 89 S CA -0.531 57.687 58.200 0.031 0.000 1.039 89 S CB -0.064 63.154 63.200 0.031 0.000 0.902 89 S HN 0.486 nan 8.310 nan 0.000 0.516 90 I N 2.315 122.915 120.570 0.049 0.000 2.769 90 I HA 0.306 4.478 4.170 0.003 0.000 0.298 90 I C -0.645 175.507 176.117 0.058 0.000 1.128 90 I CA -0.621 60.705 61.300 0.044 0.000 1.031 90 I CB 2.717 40.732 38.000 0.024 0.000 1.235 90 I HN 0.457 nan 8.210 nan 0.000 0.423 91 T N 5.865 120.443 114.554 0.041 0.000 2.812 91 T HA 0.506 4.858 4.350 0.003 0.000 0.282 91 T C -0.744 173.919 174.700 -0.063 0.000 0.990 91 T CA -0.460 61.629 62.100 -0.018 0.000 0.960 91 T CB 1.387 70.287 68.868 0.054 0.000 0.948 91 T HN 0.063 nan 8.240 nan 0.000 0.438 92 L N 4.630 125.784 121.223 -0.116 0.000 2.280 92 L HA 0.494 4.836 4.340 0.003 0.000 0.287 92 L C 0.533 177.343 176.870 -0.100 0.000 1.023 92 L CA -0.501 54.291 54.840 -0.080 0.000 0.819 92 L CB 0.919 42.939 42.059 -0.064 0.000 1.212 92 L HN 0.645 nan 8.230 nan 0.000 0.420 93 M N 1.155 120.717 119.600 -0.063 0.000 2.232 93 M HA 0.198 4.680 4.480 0.003 0.000 0.321 93 M C 0.529 176.802 176.300 -0.046 0.000 1.101 93 M CA -0.253 55.014 55.300 -0.055 0.000 1.181 93 M CB 0.243 32.826 32.600 -0.028 0.000 1.432 93 M HN 0.528 nan 8.290 nan 0.000 0.457 94 E N 1.051 121.228 120.200 -0.039 0.000 2.414 94 E HA -0.004 4.348 4.350 0.003 0.000 0.263 94 E C -0.180 176.411 176.600 -0.016 0.000 1.000 94 E CA 0.232 56.616 56.400 -0.027 0.000 0.914 94 E CB 0.391 30.080 29.700 -0.019 0.000 0.948 94 E HN 0.637 nan 8.360 nan 0.000 0.444 95 R N 1.102 121.595 120.500 -0.012 0.000 3.951 95 R HA -0.251 4.091 4.340 0.003 0.000 0.352 95 R C -0.033 176.264 176.300 -0.005 0.000 1.178 95 R CA 1.037 57.134 56.100 -0.006 0.000 0.949 95 R CB -1.691 28.607 30.300 -0.003 0.000 1.452 95 R HN 0.773 nan 8.270 nan 0.000 0.540 96 Q N 1.870 121.664 119.800 -0.010 0.000 2.354 96 Q HA 0.206 4.547 4.340 0.003 0.000 0.244 96 Q C -0.702 175.296 176.000 -0.004 0.000 0.969 96 Q CA -0.204 55.594 55.803 -0.009 0.000 0.885 96 Q CB 0.811 29.539 28.738 -0.015 0.000 1.241 96 Q HN 0.048 nan 8.270 nan 0.000 0.461 97 K N 3.623 124.023 120.400 -0.001 0.000 2.349 97 K HA 0.146 4.468 4.320 0.003 0.000 0.288 97 K C 0.406 177.007 176.600 0.002 0.000 1.058 97 K CA 0.092 56.381 56.287 0.004 0.000 0.953 97 K CB 0.376 32.879 32.500 0.004 0.000 0.997 97 K HN 0.654 nan 8.250 nan 0.000 0.477 98 I N -1.131 119.442 120.570 0.006 0.000 4.456 98 I HA 0.393 4.565 4.170 0.003 0.000 0.329 98 I C 0.349 176.472 176.117 0.010 0.000 1.313 98 I CA -0.335 60.968 61.300 0.005 0.000 1.205 98 I CB 0.845 38.847 38.000 0.003 0.000 1.179 98 I HN 0.415 nan 8.210 nan 0.000 0.419 99 A N 0.641 123.470 122.820 0.015 0.000 2.536 99 A HA 0.684 5.005 4.320 0.003 0.000 0.293 99 A C -1.650 175.949 177.584 0.026 0.000 1.119 99 A CA -0.501 51.548 52.037 0.019 0.000 0.654 99 A CB 1.489 20.503 19.000 0.022 0.000 1.291 99 A HN 0.241 nan 8.150 nan 0.000 0.439 100 Q N -0.389 119.428 119.800 0.028 0.000 2.372 100 Q HA 0.627 4.968 4.340 0.003 0.000 0.273 100 Q C -2.062 173.969 176.000 0.050 0.000 1.078 100 Q CA -0.730 55.095 55.803 0.036 0.000 0.806 100 Q CB 2.387 31.131 28.738 0.011 0.000 1.332 100 Q HN 0.740 nan 8.270 nan 0.000 0.435 101 L N 4.346 125.627 121.223 0.096 0.000 2.296 101 L HA 0.597 4.938 4.340 0.003 0.000 0.286 101 L C -1.460 175.484 176.870 0.123 0.000 1.023 101 L CA -0.171 54.730 54.840 0.100 0.000 0.812 101 L CB 1.114 43.236 42.059 0.105 0.000 1.223 101 L HN 0.575 nan 8.230 nan 0.000 0.421 102 I N 6.070 126.649 120.570 0.015 0.000 2.433 102 I HA 0.376 4.547 4.170 0.003 0.000 0.292 102 I C -0.546 175.494 176.117 -0.129 0.000 1.001 102 I CA -0.597 60.678 61.300 -0.042 0.000 1.119 102 I CB 1.910 39.851 38.000 -0.099 0.000 1.289 102 I HN 0.503 nan 8.210 nan 0.000 0.438 103 I N 7.092 127.611 120.570 -0.085 0.000 2.325 103 I HA 0.358 4.529 4.170 0.003 0.000 0.291 103 I C -0.425 175.582 176.117 -0.185 0.000 1.019 103 I CA -0.225 60.990 61.300 -0.142 0.000 1.302 103 I CB 0.819 38.771 38.000 -0.079 0.000 1.401 103 I HN 0.318 nan 8.210 nan 0.000 0.485 104 L N 8.200 129.192 121.223 -0.385 0.000 2.341 104 L HA 0.594 4.936 4.340 0.003 0.000 0.267 104 L C -2.378 174.449 176.870 -0.072 0.000 1.009 104 L CA -1.984 52.660 54.840 -0.326 0.000 0.819 104 L CB 2.388 44.032 42.059 -0.691 0.000 1.323 104 L HN 0.338 nan 8.230 nan 0.000 0.425 105 P HA 0.058 nan 4.420 nan 0.000 0.275 105 P C -0.876 176.530 177.300 0.177 0.000 1.227 105 P CA -0.386 62.678 63.100 -0.060 0.000 0.781 105 P CB 0.967 32.621 31.700 -0.077 0.000 0.906 106 C N 3.715 123.052 119.300 0.061 0.000 2.463 106 C HA 0.437 4.898 4.460 0.003 0.000 0.380 106 C C 0.705 175.723 174.990 0.046 0.000 1.264 106 C CA 0.384 59.478 59.018 0.126 0.000 2.161 106 C CB -0.566 27.217 27.740 0.072 0.000 2.515 106 C HN 0.553 nan 8.230 nan 0.000 0.565 107 K N 2.829 123.257 120.400 0.047 0.000 2.640 107 K HA 0.263 4.585 4.320 0.003 0.000 0.245 107 K C -0.750 175.868 176.600 0.030 0.000 0.962 107 K CA -0.182 56.124 56.287 0.032 0.000 0.896 107 K CB 0.257 32.769 32.500 0.019 0.000 1.147 107 K HN 0.878 nan 8.250 nan 0.000 0.445 108 H N 4.127 123.179 119.070 -0.030 0.000 2.519 108 H HA 0.350 4.907 4.556 0.003 0.000 0.316 108 H C -0.954 174.359 175.328 -0.026 0.000 1.065 108 H CA -0.140 55.889 56.048 -0.032 0.000 1.264 108 H CB 1.084 30.830 29.762 -0.028 0.000 1.413 108 H HN 0.660 nan 8.280 nan 0.000 0.465 109 E N 3.562 123.520 120.200 -0.402 0.000 2.235 109 E HA 0.247 4.599 4.350 0.003 0.000 0.265 109 E C -0.311 176.105 176.600 -0.306 0.000 0.940 109 E CA -1.075 55.191 56.400 -0.223 0.000 0.819 109 E CB 2.849 32.458 29.700 -0.152 0.000 1.206 109 E HN 0.443 nan 8.360 nan 0.000 0.409 110 V N -0.036 119.813 119.914 -0.108 0.000 2.644 110 V HA 0.364 4.486 4.120 0.003 0.000 0.295 110 V C -0.053 175.999 176.094 -0.072 0.000 1.053 110 V CA -1.019 61.246 62.300 -0.058 0.000 0.987 110 V CB 0.765 32.593 31.823 0.009 0.000 1.006 110 V HN 0.361 nan 8.190 nan 0.000 0.472 111 L N 3.177 124.364 121.223 -0.060 0.000 2.265 111 L HA 0.464 4.806 4.340 0.003 0.000 0.288 111 L C 0.338 177.190 176.870 -0.030 0.000 1.058 111 L CA 0.281 55.090 54.840 -0.052 0.000 0.809 111 L CB 0.508 42.537 42.059 -0.052 0.000 1.179 111 L HN 0.795 nan 8.230 nan 0.000 0.429 112 E N 2.351 122.535 120.200 -0.027 0.000 2.114 112 E HA 0.217 4.569 4.350 0.003 0.000 0.266 112 E C -0.825 175.764 176.600 -0.017 0.000 0.896 112 E CA -0.843 55.546 56.400 -0.018 0.000 0.750 112 E CB 1.406 31.097 29.700 -0.015 0.000 1.121 112 E HN 0.355 nan 8.360 nan 0.000 0.413 113 Q N 2.236 122.027 119.800 -0.014 0.000 2.297 113 Q HA 0.374 4.716 4.340 0.003 0.000 0.267 113 Q C -0.324 175.669 176.000 -0.011 0.000 1.006 113 Q CA 0.407 56.202 55.803 -0.013 0.000 0.896 113 Q CB 0.959 29.690 28.738 -0.011 0.000 1.186 113 Q HN 0.667 nan 8.270 nan 0.000 0.392 114 G N 2.755 111.549 108.800 -0.011 0.000 2.793 114 G HA2 0.473 4.435 3.960 0.003 0.000 0.248 114 G HA3 0.473 4.435 3.960 0.003 0.000 0.248 114 G C -1.594 173.301 174.900 -0.009 0.000 1.198 114 G CA -0.787 44.307 45.100 -0.009 0.000 0.865 114 G HN 0.488 nan 8.290 nan 0.000 0.534 115 K N 0.559 120.954 120.400 -0.008 0.000 2.545 115 K HA 0.552 4.873 4.320 0.003 0.000 0.252 115 K C -0.533 176.063 176.600 -0.008 0.000 0.948 115 K CA -0.642 55.640 56.287 -0.008 0.000 0.827 115 K CB 1.622 34.118 32.500 -0.006 0.000 1.128 115 K HN 0.855 nan 8.250 nan 0.000 0.429 116 V N 3.926 123.834 119.914 -0.009 0.000 2.498 116 V HA 0.576 4.698 4.120 0.003 0.000 0.279 116 V C -0.058 176.031 176.094 -0.007 0.000 1.048 116 V CA -0.495 61.800 62.300 -0.009 0.000 0.967 116 V CB 1.146 32.963 31.823 -0.010 0.000 0.988 116 V HN 0.577 nan 8.190 nan 0.000 0.473 117 V N 0.000 119.910 119.914 -0.006 0.000 2.409 117 V HA 0.000 4.122 4.120 0.003 0.000 0.244 117 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 117 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 117 V HN 0.000 nan 8.190 nan 0.000 0.556