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 1m4i_1_B DATA FIRST_RESID 6 DATA SEQUENCE HTARLVHTAD LDSETRQDIR QMVTGAFAGD FTETDWEHTL GGMHALIWHH DATA SEQUENCE GAIIAHAAVI QRRLIYRGNA LRCGYVEGVA VRADWRGQRL VSALLDAVEQ DATA SEQUENCE VMRGAYQLGA LSSSARARRL YASRGWLPWH GPTSVLAPTG PVRTPDDDGT DATA SEQUENCE VFVLPIDISL DTSAELMCDW RAGDVW 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 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.338 175.328 0.016 0.000 0.993 6 H CA 0.000 56.057 56.048 0.015 0.000 1.023 6 H CB 0.000 29.783 29.762 0.035 0.000 1.292 7 T N -0.151 114.477 114.554 0.123 0.000 2.893 7 T HA 0.797 5.146 4.350 -0.001 0.000 0.293 7 T C -0.302 174.440 174.700 0.070 0.000 1.027 7 T CA -0.323 61.816 62.100 0.065 0.000 0.988 7 T CB 2.740 71.647 68.868 0.065 0.000 1.043 7 T HN 0.367 nan 8.240 nan 0.000 0.461 8 A N 2.660 125.506 122.820 0.044 0.000 2.322 8 A HA 0.729 5.048 4.320 -0.001 0.000 0.269 8 A C 0.362 177.999 177.584 0.088 0.000 1.094 8 A CA -0.875 51.189 52.037 0.045 0.000 0.807 8 A CB 0.529 19.530 19.000 0.002 0.000 1.047 8 A HN 0.988 nan 8.150 nan 0.000 0.487 9 R N 1.674 122.256 120.500 0.135 0.000 2.460 9 R HA 0.613 4.952 4.340 -0.001 0.000 0.303 9 R C -1.529 174.863 176.300 0.153 0.000 0.968 9 R CA -0.548 55.661 56.100 0.183 0.000 0.889 9 R CB 0.745 31.252 30.300 0.345 0.000 1.123 9 R HN 0.708 nan 8.270 nan 0.000 0.455 10 L N 4.411 125.715 121.223 0.135 0.000 2.289 10 L HA 0.500 4.839 4.340 -0.001 0.000 0.285 10 L C -0.860 176.112 176.870 0.169 0.000 1.049 10 L CA -0.817 54.100 54.840 0.129 0.000 0.804 10 L CB 1.895 44.013 42.059 0.098 0.000 1.195 10 L HN 0.344 nan 8.230 nan 0.000 0.428 11 V N 2.117 122.153 119.914 0.203 0.000 2.623 11 V HA 0.271 4.390 4.120 -0.001 0.000 0.304 11 V C -0.213 176.046 176.094 0.275 0.000 1.054 11 V CA -0.785 61.656 62.300 0.235 0.000 0.882 11 V CB 1.670 33.646 31.823 0.254 0.000 1.002 11 V HN 0.661 nan 8.190 nan 0.000 0.424 12 H N 2.411 121.588 119.070 0.179 0.000 2.690 12 H HA 0.109 4.664 4.556 -0.001 0.000 0.365 12 H C 1.156 176.639 175.328 0.259 0.000 1.142 12 H CA 0.894 57.051 56.048 0.182 0.000 1.417 12 H CB 1.806 31.634 29.762 0.110 0.000 1.446 12 H HN 0.782 nan 8.280 nan 0.000 0.599 13 T N 3.439 117.864 114.554 -0.215 0.000 2.685 13 T HA -0.210 4.139 4.350 -0.001 0.000 0.268 13 T C 1.945 176.747 174.700 0.171 0.000 1.034 13 T CA 1.764 63.915 62.100 0.086 0.000 1.149 13 T CB -0.373 68.499 68.868 0.008 0.000 0.860 13 T HN 0.684 nan 8.240 nan 0.000 0.449 14 A N 1.248 124.291 122.820 0.371 0.000 2.172 14 A HA -0.056 4.264 4.320 -0.001 0.000 0.216 14 A C 1.740 179.446 177.584 0.204 0.000 1.154 14 A CA 1.069 53.275 52.037 0.280 0.000 0.701 14 A CB -0.207 18.963 19.000 0.284 0.000 0.789 14 A HN 0.338 nan 8.150 nan 0.000 0.465 15 D N -0.450 120.086 120.400 0.226 0.000 2.339 15 D HA 0.164 4.804 4.640 -0.001 0.000 0.217 15 D C 0.058 176.439 176.300 0.135 0.000 1.050 15 D CA 0.140 54.236 54.000 0.160 0.000 0.856 15 D CB 0.119 41.020 40.800 0.169 0.000 0.922 15 D HN 0.374 nan 8.370 nan 0.000 0.518 16 L N 2.350 123.649 121.223 0.127 0.000 2.313 16 L HA 0.132 4.471 4.340 -0.001 0.000 0.282 16 L C 0.453 177.376 176.870 0.089 0.000 1.092 16 L CA -0.797 54.103 54.840 0.101 0.000 0.831 16 L CB 0.566 42.658 42.059 0.054 0.000 1.159 16 L HN -0.081 nan 8.230 nan 0.000 0.442 17 D N 0.729 121.180 120.400 0.084 0.000 2.360 17 D HA 0.031 4.671 4.640 -0.001 0.000 0.242 17 D C 1.206 177.545 176.300 0.065 0.000 1.184 17 D CA -0.188 53.852 54.000 0.066 0.000 0.930 17 D CB 0.809 41.642 40.800 0.054 0.000 1.161 17 D HN 0.524 nan 8.370 nan 0.000 0.447 18 S N 0.400 116.133 115.700 0.054 0.000 2.383 18 S HA -0.296 4.173 4.470 -0.001 0.000 0.229 18 S C 1.495 176.119 174.600 0.039 0.000 1.030 18 S CA 1.219 59.449 58.200 0.049 0.000 1.002 18 S CB -0.672 62.551 63.200 0.038 0.000 0.829 18 S HN 0.635 nan 8.310 nan 0.000 0.467 19 E N 0.822 121.046 120.200 0.039 0.000 2.047 19 E HA -0.075 4.275 4.350 -0.001 0.000 0.191 19 E C 2.206 178.836 176.600 0.050 0.000 0.987 19 E CA 1.603 58.024 56.400 0.036 0.000 0.799 19 E CB -0.379 29.344 29.700 0.037 0.000 0.752 19 E HN 0.602 nan 8.360 nan 0.000 0.449 20 T N 0.736 115.339 114.554 0.081 0.000 2.821 20 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 20 T C 1.798 176.532 174.700 0.057 0.000 1.046 20 T CA 1.055 63.225 62.100 0.117 0.000 1.139 20 T CB -0.133 68.848 68.868 0.189 0.000 0.871 20 T HN 0.124 nan 8.240 nan 0.000 0.454 21 R N 0.696 121.228 120.500 0.053 0.000 2.081 21 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 21 R C 2.490 178.782 176.300 -0.013 0.000 1.131 21 R CA 1.538 57.679 56.100 0.068 0.000 0.960 21 R CB -0.182 30.192 30.300 0.123 0.000 0.856 21 R HN 0.208 nan 8.270 nan 0.000 0.436 22 Q N 0.792 120.566 119.800 -0.042 0.000 2.119 22 Q HA -0.120 4.219 4.340 -0.001 0.000 0.201 22 Q C 1.358 177.268 176.000 -0.150 0.000 0.972 22 Q CA 1.927 57.656 55.803 -0.123 0.000 0.847 22 Q CB -0.141 28.552 28.738 -0.074 0.000 0.903 22 Q HN 0.343 nan 8.270 nan 0.000 0.433 23 D N -0.331 120.022 120.400 -0.077 0.000 2.123 23 D HA -0.145 4.494 4.640 -0.001 0.000 0.196 23 D C 1.845 178.067 176.300 -0.131 0.000 0.992 23 D CA 1.172 55.132 54.000 -0.067 0.000 0.833 23 D CB -0.133 40.673 40.800 0.009 0.000 0.954 23 D HN 0.338 nan 8.370 nan 0.000 0.455 24 I N 0.459 120.944 120.570 -0.142 0.000 2.179 24 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 24 I C 2.650 178.567 176.117 -0.334 0.000 1.088 24 I CA 0.846 62.026 61.300 -0.201 0.000 1.357 24 I CB -0.164 37.759 38.000 -0.129 0.000 1.051 24 I HN -0.079 nan 8.210 nan 0.000 0.409 25 R N 0.867 121.021 120.500 -0.577 0.000 2.083 25 R HA -0.231 4.108 4.340 -0.001 0.000 0.237 25 R C 2.295 178.291 176.300 -0.507 0.000 1.137 25 R CA 1.791 57.300 56.100 -0.985 0.000 0.951 25 R CB -0.160 29.210 30.300 -1.551 0.000 0.851 25 R HN 0.435 nan 8.270 nan 0.000 0.434 26 Q N -0.460 119.131 119.800 -0.349 0.000 2.119 26 Q HA -0.172 4.167 4.340 -0.001 0.000 0.201 26 Q C 2.172 178.071 176.000 -0.169 0.000 0.972 26 Q CA 1.381 57.055 55.803 -0.216 0.000 0.847 26 Q CB -0.088 28.560 28.738 -0.151 0.000 0.903 26 Q HN 0.357 nan 8.270 nan 0.000 0.433 27 M N 0.409 119.906 119.600 -0.172 0.000 2.132 27 M HA -0.121 4.359 4.480 -0.001 0.000 0.263 27 M C 2.025 178.238 176.300 -0.145 0.000 1.065 27 M CA 1.307 56.529 55.300 -0.129 0.000 1.122 27 M CB -0.186 32.342 32.600 -0.120 0.000 1.365 27 M HN 0.085 nan 8.290 nan 0.000 0.411 28 V N 0.224 120.007 119.914 -0.218 0.000 2.358 28 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 28 V C 2.328 178.244 176.094 -0.296 0.000 1.047 28 V CA 2.152 64.293 62.300 -0.265 0.000 1.035 28 V CB -1.232 30.332 31.823 -0.430 0.000 0.658 28 V HN 0.499 nan 8.190 nan 0.000 0.452 29 T N 0.339 114.719 114.554 -0.291 0.000 2.746 29 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 29 T C 1.882 176.588 174.700 0.010 0.000 1.039 29 T CA 1.567 63.603 62.100 -0.106 0.000 1.142 29 T CB -0.572 68.278 68.868 -0.030 0.000 0.866 29 T HN 0.620 nan 8.240 nan 0.000 0.444 30 G N 0.870 109.649 108.800 -0.035 0.000 2.422 30 G HA2 0.032 3.991 3.960 -0.001 0.000 0.218 30 G HA3 0.032 3.991 3.960 -0.001 0.000 0.218 30 G C 1.802 176.696 174.900 -0.010 0.000 1.140 30 G CA 0.767 45.861 45.100 -0.010 0.000 0.775 30 G HN 0.565 nan 8.290 nan 0.000 0.545 31 A N 0.319 123.113 122.820 -0.044 0.000 1.972 31 A HA 0.145 4.464 4.320 -0.001 0.000 0.219 31 A C 1.895 179.372 177.584 -0.179 0.000 1.169 31 A CA 0.894 52.857 52.037 -0.123 0.000 0.635 31 A CB -0.450 18.437 19.000 -0.188 0.000 0.810 31 A HN 0.323 nan 8.150 nan 0.000 0.446 32 F N -0.873 119.038 119.950 -0.066 0.000 2.797 32 F HA 0.389 4.915 4.527 -0.001 0.000 0.302 32 F C 1.566 177.386 175.800 0.033 0.000 1.130 32 F CA 0.441 58.445 58.000 0.007 0.000 1.387 32 F CB -0.050 38.995 39.000 0.076 0.000 1.107 32 F HN 0.319 nan 8.300 nan 0.000 0.577 33 A N 0.331 123.231 122.820 0.133 0.000 2.745 33 A HA -0.024 4.295 4.320 -0.001 0.000 0.296 33 A C 1.781 179.435 177.584 0.118 0.000 1.500 33 A CA 1.038 53.130 52.037 0.092 0.000 0.766 33 A CB -1.920 17.114 19.000 0.058 0.000 1.030 33 A HN 1.358 nan 8.150 nan 0.000 0.489 34 G N -1.305 107.583 108.800 0.148 0.000 2.241 34 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.244 34 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.244 34 G C 0.341 175.331 174.900 0.151 0.000 0.998 34 G CA 0.882 46.059 45.100 0.129 0.000 0.621 34 G HN 1.334 nan 8.290 nan 0.000 0.519 35 D N -0.004 120.520 120.400 0.207 0.000 3.008 35 D HA 0.424 5.063 4.640 -0.001 0.000 0.242 35 D C -0.639 175.768 176.300 0.178 0.000 1.222 35 D CA -0.236 53.876 54.000 0.186 0.000 0.883 35 D CB -0.781 40.167 40.800 0.248 0.000 1.110 35 D HN 0.206 nan 8.370 nan 0.000 0.455 36 F N 0.574 120.494 119.950 -0.050 0.000 2.915 36 F HA 0.197 4.723 4.527 -0.001 0.000 0.350 36 F C -0.111 175.636 175.800 -0.088 0.000 1.248 36 F CA -0.697 57.200 58.000 -0.171 0.000 1.084 36 F CB 0.778 39.653 39.000 -0.209 0.000 1.391 36 F HN -0.150 nan 8.300 nan 0.000 0.548 37 T N 0.556 114.877 114.554 -0.389 0.000 2.862 37 T HA 0.258 4.608 4.350 -0.001 0.000 0.276 37 T C 1.140 175.665 174.700 -0.291 0.000 0.974 37 T CA 0.076 62.022 62.100 -0.256 0.000 0.966 37 T CB 1.331 70.068 68.868 -0.219 0.000 1.072 37 T HN 0.759 nan 8.240 nan 0.000 0.538 38 E N -0.094 120.012 120.200 -0.157 0.000 2.204 38 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 38 E C 1.804 178.300 176.600 -0.174 0.000 0.989 38 E CA 1.523 57.873 56.400 -0.082 0.000 0.824 38 E CB -0.698 28.979 29.700 -0.039 0.000 0.756 38 E HN 0.824 nan 8.360 nan 0.000 0.477 39 T N -1.092 113.277 114.554 -0.309 0.000 2.942 39 T HA -0.095 4.254 4.350 -0.001 0.000 0.265 39 T C 1.474 175.639 174.700 -0.891 0.000 1.062 39 T CA 0.996 62.792 62.100 -0.507 0.000 1.139 39 T CB -0.152 68.461 68.868 -0.425 0.000 0.883 39 T HN -0.001 nan 8.240 nan 0.000 0.468 40 D N 0.344 120.279 120.400 -0.775 0.000 2.123 40 D HA -0.101 4.538 4.640 -0.001 0.000 0.196 40 D C 1.636 177.509 176.300 -0.712 0.000 0.992 40 D CA 0.957 54.427 54.000 -0.883 0.000 0.833 40 D CB -0.477 39.530 40.800 -1.321 0.000 0.954 40 D HN 0.596 nan 8.370 nan 0.000 0.455 41 W N 2.017 122.881 121.300 -0.728 0.000 2.358 41 W HA -0.149 4.510 4.660 -0.001 0.000 0.303 41 W C 1.911 178.367 176.519 -0.105 0.000 1.208 41 W CA 0.820 58.059 57.345 -0.177 0.000 1.274 41 W CB 0.101 29.542 29.460 -0.030 0.000 1.138 41 W HN -0.070 nan 8.180 nan 0.000 0.515 42 E N 0.216 120.210 120.200 -0.342 0.000 2.160 42 E HA -0.261 4.088 4.350 -0.001 0.000 0.195 42 E C 1.629 178.083 176.600 -0.244 0.000 0.991 42 E CA 1.515 57.710 56.400 -0.342 0.000 0.810 42 E CB -0.770 28.791 29.700 -0.233 0.000 0.742 42 E HN 0.574 nan 8.360 nan 0.000 0.466 43 H N -1.024 117.891 119.070 -0.259 0.000 2.546 43 H HA -0.022 4.534 4.556 -0.001 0.000 0.277 43 H C 1.871 177.096 175.328 -0.172 0.000 1.004 43 H CA 1.162 57.089 56.048 -0.203 0.000 1.231 43 H CB 0.274 29.937 29.762 -0.165 0.000 1.382 43 H HN 0.205 nan 8.280 nan 0.000 0.580 44 T N -1.172 113.304 114.554 -0.131 0.000 3.081 44 T HA 0.137 4.486 4.350 -0.001 0.000 0.250 44 T C 0.568 175.121 174.700 -0.245 0.000 1.100 44 T CA -0.142 61.889 62.100 -0.114 0.000 1.038 44 T CB -0.066 68.772 68.868 -0.049 0.000 0.962 44 T HN 0.057 nan 8.240 nan 0.000 0.516 45 L N 0.740 121.769 121.223 -0.323 0.000 2.343 45 L HA 0.663 5.002 4.340 -0.001 0.000 0.275 45 L C 1.457 178.223 176.870 -0.174 0.000 1.056 45 L CA 0.045 54.733 54.840 -0.252 0.000 0.804 45 L CB 1.354 43.237 42.059 -0.294 0.000 1.203 45 L HN 0.408 nan 8.230 nan 0.000 0.440 46 G N 1.378 110.079 108.800 -0.164 0.000 2.255 46 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.196 46 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.196 46 G C 0.172 174.972 174.900 -0.166 0.000 0.998 46 G CA -0.263 44.769 45.100 -0.114 0.000 0.656 46 G HN 1.031 nan 8.290 nan 0.000 0.490 47 G N -0.614 107.988 108.800 -0.329 0.000 3.252 47 G HA2 0.641 4.601 3.960 -0.001 0.000 0.181 47 G HA3 0.641 4.601 3.960 -0.001 0.000 0.181 47 G C -0.335 174.322 174.900 -0.404 0.000 1.187 47 G CA -0.622 44.326 45.100 -0.253 0.000 0.886 47 G HN 0.187 nan 8.290 nan 0.000 0.615 48 M N 1.853 121.344 119.600 -0.183 0.000 2.157 48 M HA 0.370 4.849 4.480 -0.001 0.000 0.354 48 M C -0.851 175.321 176.300 -0.212 0.000 1.170 48 M CA -0.514 54.728 55.300 -0.096 0.000 1.060 48 M CB 0.843 33.472 32.600 0.050 0.000 1.615 48 M HN 0.401 nan 8.290 nan 0.000 0.460 49 H N 1.683 120.752 119.070 -0.002 0.000 2.519 49 H HA 0.541 5.096 4.556 -0.001 0.000 0.316 49 H C -0.327 174.972 175.328 -0.048 0.000 1.065 49 H CA -0.495 55.539 56.048 -0.024 0.000 1.264 49 H CB 1.152 30.980 29.762 0.110 0.000 1.413 49 H HN 0.758 nan 8.280 nan 0.000 0.465 50 A N 5.387 128.174 122.820 -0.056 0.000 2.320 50 A HA 0.518 4.837 4.320 -0.001 0.000 0.287 50 A C -0.213 177.307 177.584 -0.107 0.000 1.181 50 A CA -0.467 51.538 52.037 -0.054 0.000 0.831 50 A CB 0.101 19.054 19.000 -0.077 0.000 1.102 50 A HN 0.630 nan 8.150 nan 0.000 0.513 51 L N 3.135 124.289 121.223 -0.114 0.000 2.408 51 L HA 0.592 4.931 4.340 -0.001 0.000 0.268 51 L C -0.810 175.867 176.870 -0.322 0.000 0.986 51 L CA -0.351 54.285 54.840 -0.340 0.000 0.820 51 L CB 2.102 43.737 42.059 -0.707 0.000 1.303 51 L HN 0.579 nan 8.230 nan 0.000 0.411 52 I N 1.412 121.762 120.570 -0.366 0.000 2.465 52 I HA 0.410 4.579 4.170 -0.001 0.000 0.291 52 I C -0.926 175.023 176.117 -0.281 0.000 1.014 52 I CA -0.428 60.758 61.300 -0.191 0.000 1.093 52 I CB 1.954 39.865 38.000 -0.149 0.000 1.267 52 I HN 0.415 nan 8.210 nan 0.000 0.431 53 W N 4.441 125.688 121.300 -0.089 0.000 2.719 53 W HA 0.434 5.093 4.660 -0.001 0.000 0.352 53 W C -0.453 175.990 176.519 -0.126 0.000 1.085 53 W CA -0.518 56.768 57.345 -0.099 0.000 1.187 53 W CB 1.863 31.293 29.460 -0.051 0.000 1.417 53 W HN 0.444 nan 8.180 nan 0.000 0.557 54 H N 1.935 121.006 119.070 0.003 0.000 3.018 54 H HA 0.114 4.670 4.556 -0.001 0.000 0.334 54 H C -0.299 175.036 175.328 0.011 0.000 0.983 54 H CA -0.285 55.666 56.048 -0.162 0.000 1.363 54 H CB 0.630 30.117 29.762 -0.459 0.000 1.668 54 H HN 0.592 nan 8.280 nan 0.000 0.513 55 H N 3.518 122.365 119.070 -0.371 0.000 2.626 55 H HA -0.180 4.375 4.556 -0.001 0.000 0.317 55 H C 1.496 176.793 175.328 -0.051 0.000 1.140 55 H CA 1.583 57.494 56.048 -0.228 0.000 1.134 55 H CB -1.707 27.907 29.762 -0.247 0.000 1.486 55 H HN 1.085 nan 8.280 nan 0.000 0.417 56 G N -2.031 106.823 108.800 0.089 0.000 2.168 56 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.263 56 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.263 56 G C 0.441 175.502 174.900 0.268 0.000 0.977 56 G CA 0.578 45.729 45.100 0.086 0.000 0.659 56 G HN 1.332 nan 8.290 nan 0.000 0.533 57 A N -0.232 122.768 122.820 0.300 0.000 2.330 57 A HA 0.799 5.118 4.320 -0.001 0.000 0.327 57 A C 0.215 177.908 177.584 0.181 0.000 1.155 57 A CA -0.679 51.498 52.037 0.234 0.000 0.803 57 A CB 0.863 19.964 19.000 0.167 0.000 1.208 57 A HN 0.644 nan 8.150 nan 0.000 0.477 58 I N 3.407 123.979 120.570 0.004 0.000 2.452 58 I HA 0.104 4.274 4.170 -0.001 0.000 0.287 58 I C 0.996 176.970 176.117 -0.237 0.000 1.079 58 I CA 0.219 61.317 61.300 -0.337 0.000 1.387 58 I CB 0.790 38.566 38.000 -0.374 0.000 1.404 58 I HN 0.753 nan 8.210 nan 0.000 0.522 59 I N 3.305 123.686 120.570 -0.314 0.000 4.057 59 I HA 0.606 4.775 4.170 -0.001 0.000 0.334 59 I C 0.575 176.550 176.117 -0.237 0.000 1.308 59 I CA -0.090 61.020 61.300 -0.318 0.000 1.125 59 I CB 0.383 37.959 38.000 -0.706 0.000 1.034 59 I HN 0.484 nan 8.210 nan 0.000 0.401 60 A N 0.759 123.444 122.820 -0.226 0.000 2.589 60 A HA 0.693 5.013 4.320 -0.001 0.000 0.296 60 A C -1.650 175.881 177.584 -0.089 0.000 1.062 60 A CA -0.383 51.574 52.037 -0.133 0.000 0.686 60 A CB 1.167 20.087 19.000 -0.134 0.000 1.282 60 A HN 0.412 nan 8.150 nan 0.000 0.404 61 H N 0.685 119.686 119.070 -0.115 0.000 3.038 61 H HA 0.760 5.315 4.556 -0.001 0.000 0.362 61 H C -1.507 173.822 175.328 0.001 0.000 1.167 61 H CA 0.162 56.172 56.048 -0.063 0.000 1.197 61 H CB 1.979 31.725 29.762 -0.027 0.000 1.840 61 H HN 1.508 nan 8.280 nan 0.000 0.540 62 A N 2.879 125.247 122.820 -0.754 0.000 2.488 62 A HA 0.726 5.045 4.320 -0.001 0.000 0.298 62 A C -1.420 175.778 177.584 -0.644 0.000 1.044 62 A CA -0.039 51.670 52.037 -0.546 0.000 0.693 62 A CB 1.462 20.345 19.000 -0.196 0.000 1.272 62 A HN 0.823 nan 8.150 nan 0.000 0.402 63 A N 0.730 123.326 122.820 -0.374 0.000 2.340 63 A HA 0.797 5.117 4.320 -0.001 0.000 0.331 63 A C -0.744 176.747 177.584 -0.155 0.000 1.140 63 A CA -0.571 51.307 52.037 -0.265 0.000 0.801 63 A CB 1.491 20.381 19.000 -0.183 0.000 1.234 63 A HN 2.057 nan 8.150 nan 0.000 0.469 64 V N 4.015 123.841 119.914 -0.146 0.000 2.407 64 V HA 0.668 4.787 4.120 -0.001 0.000 0.291 64 V C -0.923 175.123 176.094 -0.080 0.000 1.018 64 V CA -0.537 61.721 62.300 -0.070 0.000 0.842 64 V CB 0.848 32.680 31.823 0.014 0.000 0.996 64 V HN 0.933 nan 8.190 nan 0.000 0.426 65 I N 3.544 124.064 120.570 -0.083 0.000 2.797 65 I HA 0.626 4.795 4.170 -0.001 0.000 0.307 65 I C -0.348 175.690 176.117 -0.132 0.000 1.033 65 I CA -0.649 60.600 61.300 -0.083 0.000 1.071 65 I CB 1.751 39.700 38.000 -0.085 0.000 1.255 65 I HN 0.711 nan 8.210 nan 0.000 0.445 66 Q N 4.543 124.293 119.800 -0.083 0.000 2.267 66 Q HA 0.609 4.948 4.340 -0.001 0.000 0.255 66 Q C -0.711 175.220 176.000 -0.115 0.000 0.923 66 Q CA -0.600 55.133 55.803 -0.117 0.000 0.925 66 Q CB 0.948 29.750 28.738 0.105 0.000 1.195 66 Q HN 0.916 nan 8.270 nan 0.000 0.417 67 R N 1.864 122.272 120.500 -0.153 0.000 2.844 67 R HA 0.604 4.943 4.340 -0.001 0.000 0.264 67 R C -1.184 175.043 176.300 -0.122 0.000 1.077 67 R CA -1.149 54.858 56.100 -0.155 0.000 0.953 67 R CB 1.036 31.180 30.300 -0.260 0.000 1.272 67 R HN 0.384 nan 8.270 nan 0.000 0.447 68 R N 0.771 121.193 120.500 -0.130 0.000 2.514 68 R HA 0.533 4.872 4.340 -0.001 0.000 0.301 68 R C -0.805 175.421 176.300 -0.124 0.000 0.962 68 R CA -0.835 55.212 56.100 -0.088 0.000 0.882 68 R CB 1.449 31.714 30.300 -0.059 0.000 1.143 68 R HN 0.533 nan 8.270 nan 0.000 0.452 69 L N 4.194 125.374 121.223 -0.072 0.000 2.333 69 L HA 0.551 4.891 4.340 -0.001 0.000 0.280 69 L C 0.043 176.916 176.870 0.004 0.000 1.004 69 L CA -0.749 54.051 54.840 -0.065 0.000 0.820 69 L CB 1.836 43.875 42.059 -0.033 0.000 1.247 69 L HN 0.410 nan 8.230 nan 0.000 0.416 70 I N 3.551 124.127 120.570 0.011 0.000 2.325 70 I HA 0.209 4.378 4.170 -0.001 0.000 0.291 70 I C -0.972 175.225 176.117 0.132 0.000 1.019 70 I CA -0.260 61.074 61.300 0.058 0.000 1.302 70 I CB 0.768 38.780 38.000 0.021 0.000 1.401 70 I HN 0.446 nan 8.210 nan 0.000 0.485 71 Y N 6.289 126.600 120.300 0.019 0.000 2.346 71 Y HA 0.416 4.966 4.550 0.001 0.000 0.332 71 Y C 0.295 176.237 175.900 0.070 0.000 0.985 71 Y CA -1.314 56.822 58.100 0.060 0.000 1.112 71 Y CB 0.892 39.394 38.460 0.070 0.000 1.170 71 Y HN 0.542 nan 8.280 nan 0.000 0.447 72 R N 4.521 124.767 120.500 -0.424 0.000 3.322 72 R HA -0.242 4.098 4.340 -0.001 0.000 0.253 72 R C 1.026 177.251 176.300 -0.127 0.000 0.987 72 R CA 1.189 57.086 56.100 -0.339 0.000 0.666 72 R CB -1.792 28.186 30.300 -0.537 0.000 1.072 72 R HN 1.490 nan 8.270 nan 0.000 0.447 73 G N -1.237 107.529 108.800 -0.058 0.000 2.179 73 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.260 73 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.260 73 G C -0.063 174.843 174.900 0.011 0.000 0.977 73 G CA 0.328 45.417 45.100 -0.018 0.000 0.641 73 G HN 0.450 nan 8.290 nan 0.000 0.533 74 N N 0.676 119.400 118.700 0.040 0.000 2.399 74 N HA 0.612 5.351 4.740 -0.001 0.000 0.295 74 N C 0.041 175.595 175.510 0.074 0.000 1.048 74 N CA 0.396 53.484 53.050 0.064 0.000 0.886 74 N CB 1.686 40.233 38.487 0.100 0.000 1.185 74 N HN 0.563 nan 8.380 nan 0.000 0.487 75 A N 3.733 126.581 122.820 0.047 0.000 2.666 75 A HA 0.326 4.646 4.320 -0.001 0.000 0.312 75 A C 0.450 178.059 177.584 0.042 0.000 1.471 75 A CA -0.453 51.604 52.037 0.033 0.000 1.134 75 A CB -0.505 18.502 19.000 0.012 0.000 1.129 75 A HN 0.624 nan 8.150 nan 0.000 0.539 76 L N 1.957 123.213 121.223 0.055 0.000 2.416 76 L HA 0.230 4.569 4.340 -0.001 0.000 0.272 76 L C 1.179 178.073 176.870 0.041 0.000 1.161 76 L CA -0.195 54.678 54.840 0.055 0.000 0.845 76 L CB 0.510 42.599 42.059 0.050 0.000 1.119 76 L HN 0.700 nan 8.230 nan 0.000 0.464 77 R N 2.530 123.072 120.500 0.069 0.000 2.288 77 R HA 0.202 4.541 4.340 -0.001 0.000 0.330 77 R C -0.879 175.490 176.300 0.116 0.000 1.069 77 R CA -0.238 55.930 56.100 0.113 0.000 0.941 77 R CB 0.492 30.892 30.300 0.166 0.000 0.998 77 R HN 0.666 nan 8.270 nan 0.000 0.452 78 C N 3.981 123.264 119.300 -0.029 0.000 2.379 78 C HA 0.686 5.145 4.460 -0.001 0.000 0.323 78 C C 0.529 175.169 174.990 -0.583 0.000 1.262 78 C CA -0.415 58.507 59.018 -0.160 0.000 1.581 78 C CB 0.630 28.333 27.740 -0.062 0.000 2.221 78 C HN 0.964 nan 8.230 nan 0.000 0.497 79 G N 4.579 112.923 108.800 -0.761 0.000 2.327 79 G HA2 0.461 4.420 3.960 -0.001 0.000 0.302 79 G HA3 0.461 4.420 3.960 -0.001 0.000 0.302 79 G C -1.328 173.447 174.900 -0.208 0.000 1.113 79 G CA -0.026 44.564 45.100 -0.850 0.000 0.921 79 G HN 0.807 nan 8.290 nan 0.000 0.425 80 Y N 3.115 123.266 120.300 -0.247 0.000 2.341 80 Y HA 0.480 5.029 4.550 -0.001 0.000 0.337 80 Y C -0.049 175.806 175.900 -0.076 0.000 1.014 80 Y CA -0.627 57.408 58.100 -0.109 0.000 1.111 80 Y CB 1.891 40.266 38.460 -0.141 0.000 1.194 80 Y HN 0.363 nan 8.280 nan 0.000 0.462 81 V N 6.314 125.979 119.914 -0.414 0.000 2.407 81 V HA 0.386 4.505 4.120 -0.001 0.000 0.278 81 V C -0.377 175.616 176.094 -0.169 0.000 1.037 81 V CA -0.558 61.599 62.300 -0.238 0.000 0.900 81 V CB 1.141 32.796 31.823 -0.279 0.000 0.983 81 V HN 0.668 nan 8.190 nan 0.000 0.459 82 E N 2.339 122.533 120.200 -0.009 0.000 2.343 82 E HA 0.522 4.871 4.350 -0.001 0.000 0.270 82 E C 0.659 177.399 176.600 0.235 0.000 0.895 82 E CA -0.098 56.380 56.400 0.129 0.000 0.767 82 E CB 1.983 31.782 29.700 0.164 0.000 1.248 82 E HN 0.893 nan 8.360 nan 0.000 0.440 83 G N 0.914 109.928 108.800 0.358 0.000 2.249 83 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.273 83 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.273 83 G C 0.232 175.414 174.900 0.469 0.000 1.036 83 G CA 0.385 45.768 45.100 0.472 0.000 0.824 83 G HN 0.261 nan 8.290 nan 0.000 0.504 84 V N 0.235 120.352 119.914 0.339 0.000 2.485 84 V HA 0.516 4.636 4.120 -0.001 0.000 0.287 84 V C 0.780 176.959 176.094 0.142 0.000 1.022 84 V CA 0.891 63.301 62.300 0.184 0.000 1.067 84 V CB 0.795 32.688 31.823 0.117 0.000 0.967 84 V HN 1.569 nan 8.190 nan 0.000 0.479 85 A N 5.048 127.909 122.820 0.069 0.000 2.540 85 A HA 0.787 5.106 4.320 -0.001 0.000 0.297 85 A C -1.281 176.268 177.584 -0.058 0.000 1.056 85 A CA -0.475 51.528 52.037 -0.056 0.000 0.700 85 A CB 1.974 20.968 19.000 -0.009 0.000 1.280 85 A HN 0.538 nan 8.150 nan 0.000 0.398 86 V N 2.339 122.195 119.914 -0.097 0.000 2.540 86 V HA 0.475 4.594 4.120 -0.001 0.000 0.302 86 V C 0.588 176.659 176.094 -0.039 0.000 1.035 86 V CA -0.728 61.537 62.300 -0.058 0.000 0.873 86 V CB 1.709 33.508 31.823 -0.040 0.000 0.992 86 V HN 0.983 nan 8.190 nan 0.000 0.428 87 R N 2.618 123.118 120.500 0.000 0.000 2.585 87 R HA 0.182 4.521 4.340 -0.001 0.000 0.275 87 R C 1.465 177.809 176.300 0.074 0.000 1.018 87 R CA 0.652 56.776 56.100 0.040 0.000 1.072 87 R CB 0.823 31.176 30.300 0.088 0.000 0.953 87 R HN 0.937 nan 8.270 nan 0.000 0.419 88 A N 3.813 126.646 122.820 0.022 0.000 1.917 88 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 88 A C 1.469 179.053 177.584 -0.000 0.000 1.182 88 A CA 2.045 54.080 52.037 -0.004 0.000 0.633 88 A CB -0.454 18.531 19.000 -0.024 0.000 0.819 88 A HN 0.960 nan 8.150 nan 0.000 0.448 89 D N -2.460 117.947 120.400 0.011 0.000 2.348 89 D HA -0.142 4.497 4.640 -0.001 0.000 0.216 89 D C 1.098 177.268 176.300 -0.217 0.000 0.970 89 D CA 0.499 54.441 54.000 -0.096 0.000 0.889 89 D CB -0.481 40.255 40.800 -0.107 0.000 0.912 89 D HN 0.712 nan 8.370 nan 0.000 0.524 90 W N 1.188 122.442 121.300 -0.076 0.000 3.239 90 W HA 0.279 4.938 4.660 -0.001 0.000 0.348 90 W C 0.679 177.151 176.519 -0.079 0.000 1.183 90 W CA -0.700 56.593 57.345 -0.085 0.000 1.819 90 W CB 0.379 29.785 29.460 -0.089 0.000 1.091 90 W HN -0.321 nan 8.180 nan 0.000 0.629 91 R N 0.168 120.712 120.500 0.073 0.000 2.679 91 R HA 0.368 4.707 4.340 -0.001 0.000 0.269 91 R C 1.301 177.596 176.300 -0.009 0.000 1.076 91 R CA 0.875 56.985 56.100 0.018 0.000 1.160 91 R CB 0.174 30.458 30.300 -0.027 0.000 1.054 91 R HN 0.168 nan 8.270 nan 0.000 0.507 92 G N 0.795 109.586 108.800 -0.016 0.000 2.147 92 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.244 92 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.244 92 G C 0.326 175.223 174.900 -0.006 0.000 1.005 92 G CA -0.044 45.042 45.100 -0.025 0.000 0.713 92 G HN 0.517 nan 8.290 nan 0.000 0.515 93 Q N -0.518 119.301 119.800 0.030 0.000 2.159 93 Q HA 0.234 4.573 4.340 -0.001 0.000 0.217 93 Q C 1.357 177.395 176.000 0.063 0.000 0.818 93 Q CA -0.237 55.605 55.803 0.066 0.000 1.008 93 Q CB 0.417 29.243 28.738 0.147 0.000 1.148 93 Q HN 0.596 nan 8.270 nan 0.000 0.491 94 R N 0.232 120.743 120.500 0.019 0.000 3.770 94 R HA -0.193 4.146 4.340 -0.001 0.000 0.305 94 R C 0.951 177.247 176.300 -0.007 0.000 1.184 94 R CA 0.389 56.483 56.100 -0.010 0.000 0.823 94 R CB -2.581 27.709 30.300 -0.016 0.000 1.285 94 R HN 0.324 nan 8.270 nan 0.000 0.499 95 L N -0.464 120.770 121.223 0.018 0.000 2.131 95 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 95 L C 2.509 179.356 176.870 -0.038 0.000 1.092 95 L CA 1.655 56.496 54.840 0.002 0.000 0.759 95 L CB -0.397 41.666 42.059 0.007 0.000 0.903 95 L HN 0.161 nan 8.230 nan 0.000 0.435 96 V N -1.156 118.724 119.914 -0.057 0.000 2.594 96 V HA -0.301 3.818 4.120 -0.001 0.000 0.253 96 V C 2.669 178.717 176.094 -0.076 0.000 1.069 96 V CA 2.125 64.374 62.300 -0.085 0.000 1.082 96 V CB 0.214 31.956 31.823 -0.135 0.000 0.680 96 V HN 0.518 nan 8.190 nan 0.000 0.469 97 S N -0.382 115.279 115.700 -0.065 0.000 2.382 97 S HA -0.123 4.346 4.470 -0.001 0.000 0.228 97 S C 2.091 176.673 174.600 -0.030 0.000 1.027 97 S CA 1.648 59.821 58.200 -0.046 0.000 0.991 97 S CB -0.373 62.800 63.200 -0.046 0.000 0.823 97 S HN 0.826 nan 8.310 nan 0.000 0.469 98 A N 1.197 123.995 122.820 -0.037 0.000 1.929 98 A HA 0.160 4.480 4.320 -0.001 0.000 0.216 98 A C 2.179 179.752 177.584 -0.019 0.000 1.176 98 A CA 1.007 53.027 52.037 -0.030 0.000 0.628 98 A CB -0.622 18.358 19.000 -0.033 0.000 0.816 98 A HN 0.563 nan 8.150 nan 0.000 0.444 99 L N -0.702 120.501 121.223 -0.032 0.000 2.017 99 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 99 L C 2.501 179.368 176.870 -0.006 0.000 1.073 99 L CA 1.206 56.024 54.840 -0.038 0.000 0.745 99 L CB -0.505 41.516 42.059 -0.062 0.000 0.894 99 L HN 0.370 nan 8.230 nan 0.000 0.432 100 L N -0.783 120.446 121.223 0.011 0.000 2.156 100 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 100 L C 2.161 179.088 176.870 0.095 0.000 1.095 100 L CA 0.605 55.490 54.840 0.074 0.000 0.770 100 L CB -0.579 41.533 42.059 0.089 0.000 0.914 100 L HN 0.261 nan 8.230 nan 0.000 0.439 101 D N 0.583 121.016 120.400 0.056 0.000 2.123 101 D HA -0.191 4.448 4.640 -0.001 0.000 0.196 101 D C 2.205 178.538 176.300 0.054 0.000 0.992 101 D CA 1.611 55.642 54.000 0.052 0.000 0.833 101 D CB 0.046 40.861 40.800 0.024 0.000 0.954 101 D HN 0.336 nan 8.370 nan 0.000 0.455 102 A N 0.457 123.303 122.820 0.043 0.000 1.872 102 A HA -0.087 4.232 4.320 -0.001 0.000 0.214 102 A C 2.536 180.155 177.584 0.059 0.000 1.187 102 A CA 0.906 52.969 52.037 0.043 0.000 0.614 102 A CB -0.750 18.268 19.000 0.030 0.000 0.826 102 A HN 0.136 nan 8.150 nan 0.000 0.442 103 V N 0.305 120.259 119.914 0.066 0.000 2.343 103 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 103 V C 2.412 178.590 176.094 0.140 0.000 1.051 103 V CA 2.407 64.763 62.300 0.094 0.000 1.036 103 V CB -0.693 31.177 31.823 0.079 0.000 0.654 103 V HN 0.668 nan 8.190 nan 0.000 0.451 104 E N -0.646 119.647 120.200 0.153 0.000 2.150 104 E HA -0.271 4.078 4.350 -0.001 0.000 0.193 104 E C 2.222 178.865 176.600 0.073 0.000 0.985 104 E CA 1.139 57.615 56.400 0.127 0.000 0.814 104 E CB -0.123 29.654 29.700 0.128 0.000 0.752 104 E HN 0.656 nan 8.360 nan 0.000 0.466 105 Q N 0.949 120.787 119.800 0.064 0.000 2.084 105 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 105 Q C 2.214 178.241 176.000 0.044 0.000 0.978 105 Q CA 1.419 57.247 55.803 0.042 0.000 0.844 105 Q CB 0.117 28.878 28.738 0.038 0.000 0.898 105 Q HN 0.154 nan 8.270 nan 0.000 0.426 106 V N 0.982 120.938 119.914 0.070 0.000 2.287 106 V HA -0.316 3.803 4.120 -0.001 0.000 0.248 106 V C 2.421 178.576 176.094 0.101 0.000 1.053 106 V CA 2.081 64.429 62.300 0.079 0.000 1.027 106 V CB -0.553 31.351 31.823 0.135 0.000 0.646 106 V HN 0.433 nan 8.190 nan 0.000 0.447 107 M N -0.801 118.902 119.600 0.171 0.000 2.080 107 M HA -0.207 4.272 4.480 -0.001 0.000 0.260 107 M C 2.430 178.776 176.300 0.077 0.000 1.068 107 M CA 1.972 57.401 55.300 0.216 0.000 1.109 107 M CB -0.459 32.225 32.600 0.140 0.000 1.342 107 M HN 0.168 nan 8.290 nan 0.000 0.405 108 R N -0.536 119.979 120.500 0.025 0.000 2.096 108 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 108 R C 2.230 178.513 176.300 -0.029 0.000 1.127 108 R CA 1.353 57.449 56.100 -0.008 0.000 0.968 108 R CB -0.614 29.680 30.300 -0.011 0.000 0.861 108 R HN 0.498 nan 8.270 nan 0.000 0.440 109 G N -0.736 108.038 108.800 -0.043 0.000 2.683 109 G HA2 0.038 3.997 3.960 -0.001 0.000 0.213 109 G HA3 0.038 3.997 3.960 -0.001 0.000 0.213 109 G C 1.016 175.827 174.900 -0.148 0.000 1.142 109 G CA 0.571 45.626 45.100 -0.074 0.000 0.793 109 G HN 0.378 nan 8.290 nan 0.000 0.534 110 A N -1.477 121.188 122.820 -0.259 0.000 2.377 110 A HA 0.653 4.972 4.320 -0.001 0.000 0.209 110 A C -0.030 177.170 177.584 -0.640 0.000 1.359 110 A CA -0.059 51.661 52.037 -0.528 0.000 1.026 110 A CB 0.620 19.117 19.000 -0.839 0.000 1.224 110 A HN 0.140 nan 8.150 nan 0.000 0.528 111 Y N -0.860 119.438 120.300 -0.003 0.000 2.633 111 Y HA 0.487 5.036 4.550 -0.002 0.000 0.339 111 Y C 1.198 177.088 175.900 -0.016 0.000 1.045 111 Y CA -0.819 57.279 58.100 -0.005 0.000 1.098 111 Y CB 1.077 39.538 38.460 0.002 0.000 1.296 111 Y HN 0.058 nan 8.280 nan 0.000 0.494 112 Q N 0.632 120.538 119.800 0.177 0.000 2.339 112 Q HA 0.241 4.580 4.340 -0.001 0.000 0.205 112 Q C -0.648 175.372 176.000 0.034 0.000 0.925 112 Q CA 0.533 56.380 55.803 0.072 0.000 0.898 112 Q CB 0.783 29.557 28.738 0.060 0.000 1.013 112 Q HN 0.568 nan 8.270 nan 0.000 0.504 113 L N -4.881 116.369 121.223 0.044 0.000 2.622 113 L HA 0.802 5.141 4.340 -0.001 0.000 0.258 113 L C -0.746 176.109 176.870 -0.025 0.000 0.996 113 L CA -1.336 53.487 54.840 -0.029 0.000 0.858 113 L CB 1.285 43.312 42.059 -0.054 0.000 1.449 113 L HN -0.129 nan 8.230 nan 0.000 0.411 114 G N 0.154 108.888 108.800 -0.110 0.000 2.437 114 G HA2 0.853 4.812 3.960 -0.001 0.000 0.319 114 G HA3 0.853 4.812 3.960 -0.001 0.000 0.319 114 G C -0.940 174.026 174.900 0.110 0.000 1.158 114 G CA -0.118 44.965 45.100 -0.028 0.000 0.899 114 G HN 1.208 nan 8.290 nan 0.000 0.502 115 A N -0.188 122.776 122.820 0.240 0.000 2.609 115 A HA 0.888 5.207 4.320 -0.001 0.000 0.291 115 A C -1.181 176.245 177.584 -0.264 0.000 1.096 115 A CA -0.421 51.758 52.037 0.237 0.000 0.684 115 A CB 1.686 20.866 19.000 0.300 0.000 1.282 115 A HN 2.116 nan 8.150 nan 0.000 0.412 116 L N -2.341 118.686 121.223 -0.326 0.000 3.020 116 L HA 0.869 5.208 4.340 -0.001 0.000 0.273 116 L C -0.550 176.194 176.870 -0.210 0.000 1.018 116 L CA -0.340 54.088 54.840 -0.686 0.000 0.950 116 L CB 1.377 42.960 42.059 -0.793 0.000 1.510 116 L HN 0.928 nan 8.230 nan 0.000 0.404 117 S N 0.452 116.088 115.700 -0.106 0.000 2.566 117 S HA 0.760 5.229 4.470 -0.001 0.000 0.324 117 S C -0.702 173.914 174.600 0.026 0.000 1.081 117 S CA -0.137 58.106 58.200 0.071 0.000 1.105 117 S CB 0.769 64.109 63.200 0.233 0.000 0.981 117 S HN 1.002 nan 8.310 nan 0.000 0.464 118 S N 3.525 119.262 115.700 0.062 0.000 2.565 118 S HA 0.663 5.132 4.470 -0.001 0.000 0.290 118 S C 0.298 174.985 174.600 0.144 0.000 1.150 118 S CA -0.608 57.641 58.200 0.081 0.000 1.058 118 S CB 0.951 64.152 63.200 0.002 0.000 1.032 118 S HN 0.954 nan 8.310 nan 0.000 0.510 119 S N 3.134 118.915 115.700 0.135 0.000 2.608 119 S HA 0.482 4.951 4.470 -0.001 0.000 0.261 119 S C 1.434 176.099 174.600 0.107 0.000 1.314 119 S CA -0.209 58.061 58.200 0.117 0.000 0.992 119 S CB 0.628 63.886 63.200 0.097 0.000 0.935 119 S HN 1.032 nan 8.310 nan 0.000 0.564 120 A N 1.353 124.229 122.820 0.094 0.000 1.969 120 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 120 A C 2.235 179.854 177.584 0.060 0.000 1.169 120 A CA 1.496 53.589 52.037 0.092 0.000 0.635 120 A CB -0.822 18.223 19.000 0.075 0.000 0.810 120 A HN 1.003 nan 8.150 nan 0.000 0.445 121 R N -0.601 119.917 120.500 0.030 0.000 2.193 121 R HA 0.301 4.640 4.340 -0.001 0.000 0.213 121 R C 1.583 177.855 176.300 -0.047 0.000 1.055 121 R CA 1.349 57.447 56.100 -0.005 0.000 0.995 121 R CB -0.468 29.823 30.300 -0.015 0.000 0.893 121 R HN 0.230 nan 8.270 nan 0.000 0.459 122 A N 0.822 123.607 122.820 -0.058 0.000 2.251 122 A HA 0.195 4.515 4.320 -0.001 0.000 0.209 122 A C 1.701 179.155 177.584 -0.217 0.000 1.187 122 A CA -0.140 51.794 52.037 -0.173 0.000 0.823 122 A CB -0.233 18.669 19.000 -0.163 0.000 0.846 122 A HN 0.305 nan 8.150 nan 0.000 0.486 123 R N 0.077 120.529 120.500 -0.079 0.000 2.103 123 R HA -0.174 4.165 4.340 -0.001 0.000 0.242 123 R C 2.202 178.440 176.300 -0.103 0.000 1.142 123 R CA 1.967 58.026 56.100 -0.069 0.000 0.960 123 R CB -0.270 30.164 30.300 0.224 0.000 0.858 123 R HN 0.505 nan 8.270 nan 0.000 0.439 124 R N 0.252 120.711 120.500 -0.068 0.000 2.096 124 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 124 R C 2.316 178.538 176.300 -0.131 0.000 1.127 124 R CA 1.208 57.276 56.100 -0.053 0.000 0.968 124 R CB -0.485 29.788 30.300 -0.045 0.000 0.861 124 R HN 0.149 nan 8.270 nan 0.000 0.440 125 L N -0.089 120.968 121.223 -0.278 0.000 2.017 125 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 125 L C 1.772 178.402 176.870 -0.400 0.000 1.073 125 L CA 1.793 56.399 54.840 -0.390 0.000 0.745 125 L CB -0.543 41.143 42.059 -0.622 0.000 0.894 125 L HN 0.051 nan 8.230 nan 0.000 0.432 126 Y N -0.015 120.065 120.300 -0.367 0.000 2.200 126 Y HA -0.025 4.525 4.550 -0.001 0.000 0.290 126 Y C 2.632 178.513 175.900 -0.031 0.000 1.137 126 Y CA 1.126 58.964 58.100 -0.436 0.000 1.163 126 Y CB -1.357 36.505 38.460 -0.997 0.000 0.988 126 Y HN 0.295 nan 8.280 nan 0.000 0.518 127 A N -0.022 122.880 122.820 0.138 0.000 1.940 127 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 127 A C 2.436 180.138 177.584 0.196 0.000 1.176 127 A CA 2.145 54.353 52.037 0.284 0.000 0.631 127 A CB -1.161 18.010 19.000 0.284 0.000 0.814 127 A HN 0.501 nan 8.150 nan 0.000 0.446 128 S N -0.441 115.321 115.700 0.104 0.000 2.447 128 S HA -0.107 4.362 4.470 -0.001 0.000 0.233 128 S C 1.646 176.310 174.600 0.107 0.000 1.006 128 S CA 1.105 59.351 58.200 0.077 0.000 0.957 128 S CB -0.337 62.873 63.200 0.017 0.000 0.773 128 S HN 0.628 nan 8.310 nan 0.000 0.507 129 R N 0.465 121.074 120.500 0.181 0.000 2.359 129 R HA 0.315 4.654 4.340 -0.001 0.000 0.231 129 R C 1.335 177.777 176.300 0.236 0.000 0.913 129 R CA 0.409 56.644 56.100 0.224 0.000 1.075 129 R CB 0.173 30.671 30.300 0.330 0.000 1.087 129 R HN 0.585 nan 8.270 nan 0.000 0.515 130 G N 0.060 108.997 108.800 0.229 0.000 2.163 130 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.213 130 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.213 130 G C -0.397 174.583 174.900 0.133 0.000 0.991 130 G CA -0.572 44.606 45.100 0.131 0.000 0.653 130 G HN 0.185 nan 8.290 nan 0.000 0.518 131 W N 0.453 121.848 121.300 0.159 0.000 2.184 131 W HA 0.692 5.351 4.660 -0.001 0.000 0.338 131 W C 0.796 177.510 176.519 0.324 0.000 1.257 131 W CA -0.457 57.027 57.345 0.233 0.000 1.243 131 W CB 0.566 30.178 29.460 0.253 0.000 1.122 131 W HN 0.080 nan 8.180 nan 0.000 0.585 132 L N 5.161 126.658 121.223 0.458 0.000 2.341 132 L HA 0.440 4.779 4.340 -0.001 0.000 0.278 132 L C -2.071 174.731 176.870 -0.113 0.000 1.005 132 L CA -2.413 52.533 54.840 0.176 0.000 0.818 132 L CB 1.592 43.688 42.059 0.062 0.000 1.259 132 L HN 0.068 nan 8.230 nan 0.000 0.418 133 P HA -0.068 nan 4.420 nan 0.000 0.276 133 P C -0.767 176.083 177.300 -0.750 0.000 1.243 133 P CA -0.307 62.105 63.100 -1.146 0.000 0.768 133 P CB 0.755 31.873 31.700 -0.970 0.000 0.856 134 W N 5.208 126.095 121.300 -0.688 0.000 2.303 134 W HA 0.039 4.698 4.660 -0.003 0.000 0.318 134 W C 0.346 176.580 176.519 -0.475 0.000 1.362 134 W CA 0.283 57.355 57.345 -0.456 0.000 1.234 134 W CB 0.458 29.727 29.460 -0.319 0.000 1.248 134 W HN 0.588 nan 8.180 nan 0.000 0.546 135 H N 3.011 121.748 119.070 -0.556 0.000 2.750 135 H HA 0.125 4.680 4.556 -0.002 0.000 0.263 135 H C 1.256 176.455 175.328 -0.215 0.000 0.964 135 H CA 0.458 56.323 56.048 -0.306 0.000 1.205 135 H CB 0.285 29.871 29.762 -0.294 0.000 1.454 135 H HN 0.392 nan 8.280 nan 0.000 0.503 136 G N 2.511 111.173 108.800 -0.230 0.000 2.616 136 G HA2 0.219 4.179 3.960 -0.001 0.000 0.268 136 G HA3 0.219 4.179 3.960 -0.001 0.000 0.268 136 G C -2.210 172.861 174.900 0.286 0.000 1.213 136 G CA -0.984 44.175 45.100 0.099 0.000 0.926 136 G HN -0.016 nan 8.290 nan 0.000 0.523 137 P HA 0.170 nan 4.420 nan 0.000 0.271 137 P C 0.104 177.519 177.300 0.191 0.000 1.216 137 P CA 0.055 63.257 63.100 0.171 0.000 0.771 137 P CB 0.906 32.681 31.700 0.126 0.000 0.864 138 T N 0.101 114.718 114.554 0.105 0.000 2.928 138 T HA 0.635 4.984 4.350 -0.001 0.000 0.284 138 T C 0.035 174.873 174.700 0.229 0.000 1.008 138 T CA -0.539 61.611 62.100 0.084 0.000 1.057 138 T CB 0.803 69.510 68.868 -0.268 0.000 1.018 138 T HN 0.346 nan 8.240 nan 0.000 0.493 139 S N 0.036 115.951 115.700 0.359 0.000 2.671 139 S HA 0.760 5.229 4.470 -0.001 0.000 0.277 139 S C -1.394 173.360 174.600 0.256 0.000 1.165 139 S CA -0.790 57.573 58.200 0.273 0.000 0.822 139 S CB 1.899 65.191 63.200 0.154 0.000 1.150 139 S HN 0.982 nan 8.310 nan 0.000 0.479 140 V N 1.916 121.903 119.914 0.122 0.000 2.789 140 V HA 0.643 4.762 4.120 -0.001 0.000 0.311 140 V C -1.461 174.641 176.094 0.014 0.000 1.073 140 V CA -0.870 61.435 62.300 0.009 0.000 0.921 140 V CB 1.718 33.566 31.823 0.040 0.000 1.009 140 V HN 0.752 nan 8.190 nan 0.000 0.426 141 L N 7.283 128.495 121.223 -0.020 0.000 2.375 141 L HA 0.714 5.053 4.340 -0.001 0.000 0.276 141 L C 0.560 177.382 176.870 -0.080 0.000 1.162 141 L CA 0.404 55.218 54.840 -0.043 0.000 0.991 141 L CB -0.191 41.841 42.059 -0.046 0.000 1.315 141 L HN 0.846 nan 8.230 nan 0.000 0.431 142 A N 5.740 128.446 122.820 -0.190 0.000 2.280 142 A HA 0.552 4.872 4.320 -0.001 0.000 0.268 142 A C -1.418 175.829 177.584 -0.562 0.000 1.111 142 A CA -0.962 50.724 52.037 -0.586 0.000 0.814 142 A CB -0.247 18.365 19.000 -0.646 0.000 1.093 142 A HN 0.668 nan 8.150 nan 0.000 0.498 143 P HA -0.096 nan 4.420 nan 0.000 0.223 143 P C 1.172 178.294 177.300 -0.297 0.000 1.144 143 P CA 1.957 64.773 63.100 -0.474 0.000 0.783 143 P CB 0.018 31.423 31.700 -0.492 0.000 0.771 144 T N -5.442 108.934 114.554 -0.295 0.000 3.081 144 T HA 0.480 4.829 4.350 -0.001 0.000 0.250 144 T C 0.935 175.549 174.700 -0.142 0.000 1.100 144 T CA 0.247 62.237 62.100 -0.183 0.000 1.038 144 T CB -0.119 68.652 68.868 -0.162 0.000 0.962 144 T HN 0.262 nan 8.240 nan 0.000 0.516 145 G N 1.452 110.157 108.800 -0.159 0.000 2.343 145 G HA2 0.191 4.150 3.960 -0.001 0.000 0.562 145 G HA3 0.191 4.150 3.960 -0.001 0.000 0.562 145 G C -3.207 171.637 174.900 -0.093 0.000 1.269 145 G CA -1.163 43.874 45.100 -0.105 0.000 1.011 145 G HN 0.154 nan 8.290 nan 0.000 0.498 146 P HA 0.417 nan 4.420 nan 0.000 0.264 146 P C -0.323 176.969 177.300 -0.014 0.000 1.193 146 P CA -0.024 63.062 63.100 -0.023 0.000 0.763 146 P CB 1.110 32.808 31.700 -0.003 0.000 0.810 147 V N 4.959 124.879 119.914 0.009 0.000 2.577 147 V HA 0.329 4.448 4.120 -0.001 0.000 0.303 147 V C 0.517 176.658 176.094 0.078 0.000 1.042 147 V CA -0.823 61.494 62.300 0.028 0.000 0.872 147 V CB 1.929 33.761 31.823 0.015 0.000 0.998 147 V HN 0.454 nan 8.190 nan 0.000 0.423 148 R N 1.842 122.390 120.500 0.080 0.000 2.643 148 R HA 0.341 4.680 4.340 -0.001 0.000 0.270 148 R C 0.287 176.667 176.300 0.133 0.000 1.061 148 R CA 0.279 56.445 56.100 0.109 0.000 1.107 148 R CB 0.828 31.179 30.300 0.084 0.000 0.999 148 R HN 0.875 nan 8.270 nan 0.000 0.460 149 T N -0.235 114.424 114.554 0.176 0.000 3.390 149 T HA 0.202 4.551 4.350 -0.001 0.000 0.315 149 T C -1.659 173.118 174.700 0.128 0.000 1.799 149 T CA -1.429 60.791 62.100 0.199 0.000 1.553 149 T CB 1.051 70.151 68.868 0.387 0.000 1.002 149 T HN 0.419 nan 8.240 nan 0.000 0.715 150 P HA -0.095 nan 4.420 nan 0.000 0.219 150 P C 0.576 177.909 177.300 0.055 0.000 1.146 150 P CA 0.990 64.128 63.100 0.064 0.000 0.808 150 P CB 0.263 31.998 31.700 0.058 0.000 0.779 151 D N 0.043 120.486 120.400 0.072 0.000 2.310 151 D HA -0.088 4.551 4.640 -0.001 0.000 0.212 151 D C 1.212 177.547 176.300 0.059 0.000 0.965 151 D CA 0.920 54.960 54.000 0.067 0.000 0.879 151 D CB -0.369 40.478 40.800 0.079 0.000 0.921 151 D HN 0.292 nan 8.370 nan 0.000 0.510 152 D N 0.367 120.795 120.400 0.047 0.000 2.379 152 D HA -0.008 4.631 4.640 -0.001 0.000 0.208 152 D C 0.053 176.275 176.300 -0.130 0.000 1.065 152 D CA -0.029 53.954 54.000 -0.028 0.000 0.848 152 D CB 0.420 41.200 40.800 -0.032 0.000 0.949 152 D HN 0.098 nan 8.370 nan 0.000 0.509 153 D N 0.314 120.670 120.400 -0.074 0.000 2.443 153 D HA 0.216 4.855 4.640 -0.001 0.000 0.239 153 D C 1.676 177.953 176.300 -0.039 0.000 1.136 153 D CA 0.910 54.870 54.000 -0.067 0.000 0.879 153 D CB 1.136 41.932 40.800 -0.005 0.000 1.195 153 D HN 0.241 nan 8.370 nan 0.000 0.443 154 G N 1.539 110.309 108.800 -0.049 0.000 2.179 154 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.260 154 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.260 154 G C 0.961 175.861 174.900 -0.001 0.000 0.977 154 G CA 1.071 46.156 45.100 -0.026 0.000 0.641 154 G HN 0.651 nan 8.290 nan 0.000 0.533 155 T N -2.880 111.661 114.554 -0.023 0.000 2.959 155 T HA 0.530 4.879 4.350 -0.001 0.000 0.254 155 T C 0.873 175.614 174.700 0.069 0.000 1.003 155 T CA 0.677 62.817 62.100 0.067 0.000 0.950 155 T CB 0.668 69.572 68.868 0.060 0.000 1.090 155 T HN 0.645 nan 8.240 nan 0.000 0.503 156 V N 2.608 122.446 119.914 -0.128 0.000 2.583 156 V HA 0.493 4.612 4.120 -0.001 0.000 0.287 156 V C -0.610 175.446 176.094 -0.063 0.000 1.051 156 V CA -0.443 61.778 62.300 -0.132 0.000 1.010 156 V CB 0.183 31.709 31.823 -0.495 0.000 0.988 156 V HN 0.348 nan 8.190 nan 0.000 0.478 157 F N 3.273 123.203 119.950 -0.033 0.000 2.563 157 F HA 0.758 5.284 4.527 -0.001 0.000 0.316 157 F C 0.037 175.995 175.800 0.264 0.000 1.076 157 F CA -0.756 57.312 58.000 0.113 0.000 0.921 157 F CB 2.230 41.257 39.000 0.045 0.000 1.209 157 F HN 0.382 nan 8.300 nan 0.000 0.462 158 V N 1.160 121.368 119.914 0.489 0.000 2.914 158 V HA 0.786 4.906 4.120 -0.001 0.000 0.314 158 V C -1.696 174.427 176.094 0.048 0.000 1.084 158 V CA -1.007 61.475 62.300 0.303 0.000 0.963 158 V CB 1.989 33.930 31.823 0.197 0.000 1.025 158 V HN 0.639 nan 8.190 nan 0.000 0.432 159 L N 4.874 125.865 121.223 -0.386 0.000 2.388 159 L HA 0.752 5.091 4.340 -0.001 0.000 0.267 159 L C -2.716 173.939 176.870 -0.358 0.000 0.995 159 L CA -1.829 52.578 54.840 -0.721 0.000 0.864 159 L CB 1.590 42.665 42.059 -1.641 0.000 1.216 159 L HN 0.547 nan 8.230 nan 0.000 0.430 160 P HA 0.212 nan 4.420 nan 0.000 0.271 160 P C 0.072 177.299 177.300 -0.123 0.000 1.216 160 P CA -0.178 62.846 63.100 -0.126 0.000 0.771 160 P CB 1.101 32.751 31.700 -0.084 0.000 0.864 161 I N 2.212 122.733 120.570 -0.082 0.000 3.578 161 I HA 0.054 4.223 4.170 -0.001 0.000 0.238 161 I C 0.840 176.935 176.117 -0.036 0.000 1.080 161 I CA 1.100 62.364 61.300 -0.059 0.000 1.538 161 I CB -1.132 36.849 38.000 -0.032 0.000 1.477 161 I HN 0.296 nan 8.210 nan 0.000 0.464 162 D N 2.094 122.482 120.400 -0.020 0.000 2.895 162 D HA 0.405 5.044 4.640 -0.001 0.000 0.258 162 D C -0.220 176.079 176.300 -0.003 0.000 1.311 162 D CA -0.138 53.857 54.000 -0.009 0.000 0.843 162 D CB -0.229 40.570 40.800 -0.002 0.000 1.055 162 D HN 0.199 nan 8.370 nan 0.000 0.486 163 I N -4.654 115.908 120.570 -0.013 0.000 2.947 163 I HA 0.522 4.692 4.170 -0.001 0.000 0.301 163 I C -0.881 175.228 176.117 -0.014 0.000 1.453 163 I CA -1.810 59.487 61.300 -0.005 0.000 0.984 163 I CB 1.351 39.350 38.000 -0.002 0.000 1.333 163 I HN -0.216 nan 8.210 nan 0.000 0.475 164 S N 3.050 118.754 115.700 0.008 0.000 2.489 164 S HA 0.882 5.351 4.470 -0.001 0.000 0.291 164 S C -0.460 174.147 174.600 0.012 0.000 1.151 164 S CA -0.547 57.657 58.200 0.007 0.000 1.082 164 S CB 0.748 63.963 63.200 0.024 0.000 1.019 164 S HN 0.517 nan 8.310 nan 0.000 0.492 165 L N 2.249 123.463 121.223 -0.015 0.000 2.362 165 L HA 0.483 4.823 4.340 -0.001 0.000 0.271 165 L C -0.512 176.378 176.870 0.034 0.000 1.002 165 L CA -0.934 53.885 54.840 -0.036 0.000 0.818 165 L CB 1.647 43.640 42.059 -0.111 0.000 1.298 165 L HN 0.494 nan 8.230 nan 0.000 0.420 166 D N 0.812 121.325 120.400 0.189 0.000 2.411 166 D HA 0.064 4.704 4.640 -0.001 0.000 0.225 166 D C 1.021 177.234 176.300 -0.144 0.000 1.156 166 D CA -0.323 53.725 54.000 0.080 0.000 0.874 166 D CB 1.239 42.144 40.800 0.176 0.000 1.034 166 D HN 0.610 nan 8.370 nan 0.000 0.502 167 T N -0.020 114.250 114.554 -0.473 0.000 3.215 167 T HA 0.018 4.367 4.350 -0.001 0.000 0.254 167 T C 1.130 175.096 174.700 -1.223 0.000 1.149 167 T CA -0.017 61.304 62.100 -1.299 0.000 1.042 167 T CB -0.007 68.340 68.868 -0.868 0.000 0.966 167 T HN 0.122 nan 8.240 nan 0.000 0.534 168 S N 0.565 115.963 115.700 -0.503 0.000 2.554 168 S HA 0.634 5.104 4.470 -0.001 0.000 0.226 168 S C 1.087 175.645 174.600 -0.069 0.000 0.980 168 S CA -0.335 57.702 58.200 -0.273 0.000 0.939 168 S CB 0.098 63.214 63.200 -0.141 0.000 0.832 168 S HN 0.820 nan 8.310 nan 0.000 0.486 169 A N 1.584 124.437 122.820 0.056 0.000 2.259 169 A HA 0.453 4.772 4.320 -0.001 0.000 0.278 169 A C 0.209 178.077 177.584 0.473 0.000 1.107 169 A CA -0.477 51.706 52.037 0.243 0.000 0.828 169 A CB 0.242 19.416 19.000 0.291 0.000 1.111 169 A HN 0.412 nan 8.150 nan 0.000 0.498 170 E N -1.158 119.243 120.200 0.336 0.000 2.404 170 E HA 0.329 4.679 4.350 -0.001 0.000 0.261 170 E C -1.232 175.593 176.600 0.375 0.000 1.074 170 E CA -0.002 56.598 56.400 0.333 0.000 0.917 170 E CB 0.658 30.461 29.700 0.172 0.000 0.965 170 E HN 0.352 nan 8.360 nan 0.000 0.433 171 L N 3.119 124.462 121.223 0.201 0.000 2.438 171 L HA 0.417 4.756 4.340 -0.001 0.000 0.270 171 L C -1.400 175.562 176.870 0.153 0.000 0.972 171 L CA -0.264 54.558 54.840 -0.029 0.000 0.831 171 L CB 1.729 43.311 42.059 -0.795 0.000 1.273 171 L HN 0.602 nan 8.230 nan 0.000 0.405 172 M N 6.150 125.832 119.600 0.135 0.000 2.093 172 M HA 0.487 4.967 4.480 -0.001 0.000 0.297 172 M C -0.563 175.695 176.300 -0.069 0.000 0.938 172 M CA -0.558 54.806 55.300 0.107 0.000 0.920 172 M CB 0.867 33.503 32.600 0.059 0.000 1.517 172 M HN 0.862 nan 8.290 nan 0.000 0.427 173 C N 2.119 121.219 119.300 -0.333 0.000 2.480 173 C HA 0.758 5.218 4.460 -0.001 0.000 0.358 173 C C 0.143 174.887 174.990 -0.409 0.000 1.309 173 C CA -0.669 57.945 59.018 -0.673 0.000 2.465 173 C CB 0.318 27.089 27.740 -1.615 0.000 2.379 173 C HN 0.853 nan 8.230 nan 0.000 0.642 174 D N 0.040 120.211 120.400 -0.382 0.000 2.348 174 D HA 0.183 4.822 4.640 -0.001 0.000 0.249 174 D C -0.322 175.869 176.300 -0.182 0.000 1.110 174 D CA -0.747 53.128 54.000 -0.208 0.000 0.967 174 D CB 0.364 41.064 40.800 -0.167 0.000 1.139 174 D HN 0.908 nan 8.370 nan 0.000 0.466 175 W N 1.234 122.382 121.300 -0.254 0.000 2.251 175 W HA 0.357 5.017 4.660 -0.001 0.000 0.329 175 W C -0.201 176.184 176.519 -0.223 0.000 1.234 175 W CA -0.558 56.650 57.345 -0.228 0.000 1.228 175 W CB 0.844 30.214 29.460 -0.151 0.000 1.135 175 W HN 0.659 nan 8.180 nan 0.000 0.576 176 R N 3.214 123.074 120.500 -1.067 0.000 2.728 176 R HA 0.697 5.036 4.340 -0.001 0.000 0.274 176 R C -1.342 174.273 176.300 -1.142 0.000 1.030 176 R CA -0.965 54.560 56.100 -0.958 0.000 0.876 176 R CB 0.530 30.461 30.300 -0.614 0.000 1.259 176 R HN 0.406 nan 8.270 nan 0.000 0.468 177 A N 0.629 123.081 122.820 -0.613 0.000 2.327 177 A HA 0.638 4.957 4.320 -0.001 0.000 0.255 177 A C 1.029 178.485 177.584 -0.213 0.000 1.099 177 A CA 0.627 52.422 52.037 -0.403 0.000 0.801 177 A CB -0.637 18.248 19.000 -0.192 0.000 1.062 177 A HN 1.521 nan 8.150 nan 0.000 0.496 178 G N 0.024 108.726 108.800 -0.162 0.000 2.564 178 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.273 178 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.273 178 G C -0.358 174.509 174.900 -0.054 0.000 1.242 178 G CA 0.269 45.319 45.100 -0.084 0.000 0.951 178 G HN 0.931 nan 8.290 nan 0.000 0.564 179 D N 1.248 121.671 120.400 0.038 0.000 2.383 179 D HA 0.298 4.937 4.640 -0.001 0.000 0.252 179 D C 1.860 178.099 176.300 -0.101 0.000 1.166 179 D CA 0.523 54.537 54.000 0.023 0.000 0.879 179 D CB 1.442 42.286 40.800 0.074 0.000 1.164 179 D HN 0.876 nan 8.370 nan 0.000 0.462 180 V N 0.656 120.464 119.914 -0.177 0.000 2.591 180 V HA 0.062 4.182 4.120 -0.001 0.000 0.249 180 V C 0.623 176.401 176.094 -0.527 0.000 1.053 180 V CA 0.420 62.462 62.300 -0.430 0.000 1.068 180 V CB -0.582 30.997 31.823 -0.406 0.000 0.689 180 V HN 0.339 nan 8.190 nan 0.000 0.462 181 W N 0.000 121.213 121.300 -0.144 0.000 2.388 181 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 181 W CA 0.000 57.311 57.345 -0.056 0.000 1.226 181 W CB 0.000 29.483 29.460 0.038 0.000 1.126 181 W HN 0.000 nan 8.180 nan 0.000 0.535