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 3izr_1_c DATA FIRST_RESID 1 DATA SEQUENCE MSSGKVKAGE LWNKSKDDLT KQLAELKTEL GQLRIQKVAS SGSKLNRIHD DATA SEQUENCE IRKSIARVLT VINAKQRAQL RLFYKNKKYA PLDLRAKQTR AIRRRLSPDE DATA SEQUENCE KSRVLEKTKK RTVHFPQRKF AIKA 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 S N -0.407 115.291 115.700 -0.003 0.000 2.506 2 S HA 0.626 5.096 4.470 -0.000 0.000 0.219 2 S C 1.047 175.645 174.600 -0.003 0.000 1.031 2 S CA 1.051 59.249 58.200 -0.003 0.000 0.911 2 S CB 0.113 nan 63.200 nan 0.000 0.812 2 S HN 1.365 nan 8.310 nan 0.000 0.497 3 S N 1.315 117.013 115.700 -0.003 0.000 2.632 3 S HA 0.589 5.058 4.470 -0.000 0.000 0.271 3 S C 0.853 175.450 174.600 -0.005 0.000 1.260 3 S CA -0.385 57.814 58.200 -0.003 0.000 1.010 3 S CB 1.237 64.436 63.200 -0.002 0.000 0.965 3 S HN 0.564 nan 8.310 nan 0.000 0.534 4 G N 1.039 109.835 108.800 -0.006 0.000 2.634 4 G HA2 0.462 4.422 3.960 -0.000 0.000 0.255 4 G HA3 0.462 4.422 3.960 -0.000 0.000 0.255 4 G C -0.552 174.342 174.900 -0.010 0.000 1.205 4 G CA -0.316 44.778 45.100 -0.009 0.000 0.884 4 G HN 0.568 nan 8.290 nan 0.000 0.549 5 K N -1.644 118.747 120.400 -0.015 0.000 2.522 5 K HA 0.692 5.012 4.320 -0.000 0.000 0.275 5 K C -1.547 175.039 176.600 -0.023 0.000 1.006 5 K CA -0.739 55.539 56.287 -0.015 0.000 0.890 5 K CB 2.811 35.301 32.500 -0.016 0.000 1.475 5 K HN 0.409 nan 8.250 nan 0.000 0.441 6 V N 0.424 120.324 119.914 -0.024 0.000 3.282 6 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 6 V C -1.812 174.274 176.094 -0.012 0.000 1.451 6 V CA -0.785 61.503 62.300 -0.020 0.000 1.062 6 V CB 2.475 34.280 31.823 -0.030 0.000 1.128 6 V HN 0.743 nan 8.190 nan 0.000 0.456 7 K N 1.510 121.910 120.400 0.000 0.000 2.208 7 K HA 0.804 5.124 4.320 -0.000 0.000 0.247 7 K C 0.851 177.465 176.600 0.023 0.000 0.953 7 K CA 0.177 56.475 56.287 0.018 0.000 0.837 7 K CB 1.962 34.481 32.500 0.032 0.000 1.131 7 K HN 0.838 nan 8.250 nan 0.000 0.431 8 A N 2.464 125.314 122.820 0.051 0.000 1.902 8 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 8 A C 1.843 179.563 177.584 0.227 0.000 1.181 8 A CA 2.004 54.091 52.037 0.083 0.000 0.623 8 A CB -1.085 17.996 19.000 0.135 0.000 0.818 8 A HN 0.931 nan 8.150 nan 0.000 0.443 9 G N -0.892 108.053 108.800 0.241 0.000 2.422 9 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 9 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 9 G C 1.426 176.452 174.900 0.210 0.000 1.140 9 G CA 0.817 46.083 45.100 0.277 0.000 0.775 9 G HN 0.493 nan 8.290 nan 0.000 0.545 10 E N 0.396 120.666 120.200 0.116 0.000 2.072 10 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 10 E C 2.697 179.334 176.600 0.062 0.000 0.985 10 E CA 0.436 56.879 56.400 0.072 0.000 0.801 10 E CB -0.235 29.486 29.700 0.036 0.000 0.750 10 E HN 0.428 nan 8.360 nan 0.000 0.452 11 L N -0.860 120.373 121.223 0.017 0.000 2.083 11 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 11 L C 2.412 179.274 176.870 -0.013 0.000 1.083 11 L CA 1.218 56.025 54.840 -0.056 0.000 0.752 11 L CB -0.538 41.404 42.059 -0.194 0.000 0.899 11 L HN 0.201 nan 8.230 nan 0.000 0.433 12 W N 0.146 121.443 121.300 -0.006 0.000 2.363 12 W HA -0.139 4.521 4.660 -0.000 0.000 0.296 12 W C 1.961 178.477 176.519 -0.004 0.000 1.212 12 W CA 0.361 57.703 57.345 -0.005 0.000 1.260 12 W CB -0.189 29.269 29.460 -0.003 0.000 1.131 12 W HN 0.128 nan 8.180 nan 0.000 0.530 13 N N 0.544 119.392 118.700 0.247 0.000 2.362 13 N HA 0.066 4.806 4.740 -0.000 0.000 0.204 13 N C -0.432 175.132 175.510 0.089 0.000 1.166 13 N CA 0.570 53.703 53.050 0.140 0.000 0.831 13 N CB -0.024 38.518 38.487 0.092 0.000 1.008 13 N HN 0.172 nan 8.380 nan 0.000 0.472 14 K N -0.217 120.230 120.400 0.077 0.000 2.208 14 K HA 0.318 4.638 4.320 -0.000 0.000 0.247 14 K C -0.003 176.620 176.600 0.038 0.000 0.953 14 K CA -0.503 55.807 56.287 0.038 0.000 0.837 14 K CB 2.070 34.577 32.500 0.012 0.000 1.131 14 K HN -0.183 nan 8.250 nan 0.000 0.431 15 S N 1.176 116.890 115.700 0.024 0.000 2.600 15 S HA -0.012 4.458 4.470 -0.000 0.000 0.265 15 S C 1.204 175.805 174.600 0.001 0.000 1.325 15 S CA -0.426 57.784 58.200 0.018 0.000 1.002 15 S CB 0.563 63.771 63.200 0.013 0.000 0.921 15 S HN 0.696 nan 8.310 nan 0.000 0.554 16 K N 2.409 122.807 120.400 -0.002 0.000 2.152 16 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 16 K C 0.974 177.562 176.600 -0.020 0.000 1.048 16 K CA 1.875 58.152 56.287 -0.016 0.000 0.933 16 K CB -1.038 31.451 32.500 -0.017 0.000 0.721 16 K HN 0.603 nan 8.250 nan 0.000 0.447 17 D N 1.693 122.085 120.400 -0.013 0.000 2.097 17 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 17 D C 1.540 177.831 176.300 -0.015 0.000 0.984 17 D CA 1.161 55.153 54.000 -0.013 0.000 0.826 17 D CB -0.116 40.679 40.800 -0.009 0.000 0.973 17 D HN 0.358 nan 8.370 nan 0.000 0.460 18 D N 1.089 121.482 120.400 -0.012 0.000 2.117 18 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 18 D C 2.454 178.741 176.300 -0.022 0.000 0.987 18 D CA 0.778 54.770 54.000 -0.013 0.000 0.829 18 D CB 0.003 40.799 40.800 -0.007 0.000 0.961 18 D HN 0.247 nan 8.370 nan 0.000 0.460 19 L N -0.192 121.013 121.223 -0.030 0.000 2.056 19 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 19 L C 2.400 179.243 176.870 -0.045 0.000 1.078 19 L CA 1.576 56.388 54.840 -0.047 0.000 0.749 19 L CB -1.552 40.465 42.059 -0.071 0.000 0.901 19 L HN -0.152 nan 8.230 nan 0.000 0.433 20 T N -0.897 113.634 114.554 -0.038 0.000 2.867 20 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 20 T C 1.918 176.601 174.700 -0.029 0.000 1.057 20 T CA 1.132 63.211 62.100 -0.035 0.000 1.136 20 T CB -0.182 68.668 68.868 -0.031 0.000 0.874 20 T HN 0.249 nan 8.240 nan 0.000 0.466 21 K N 0.924 121.310 120.400 -0.024 0.000 2.097 21 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 21 K C 2.308 178.895 176.600 -0.022 0.000 1.050 21 K CA 1.199 57.474 56.287 -0.020 0.000 0.938 21 K CB -0.604 31.886 32.500 -0.016 0.000 0.718 21 K HN 0.416 nan 8.250 nan 0.000 0.442 22 Q N 1.149 120.933 119.800 -0.026 0.000 2.050 22 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 22 Q C 1.973 177.954 176.000 -0.033 0.000 0.980 22 Q CA 1.092 56.877 55.803 -0.029 0.000 0.840 22 Q CB -0.378 28.339 28.738 -0.035 0.000 0.898 22 Q HN 0.174 nan 8.270 nan 0.000 0.424 23 L N 0.218 121.419 121.223 -0.038 0.000 2.079 23 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 23 L C 2.038 178.891 176.870 -0.029 0.000 1.081 23 L CA 2.283 57.101 54.840 -0.038 0.000 0.752 23 L CB -1.217 40.817 42.059 -0.042 0.000 0.896 23 L HN 0.267 nan 8.230 nan 0.000 0.433 24 A N -0.771 122.034 122.820 -0.025 0.000 1.858 24 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 24 A C 2.282 179.855 177.584 -0.018 0.000 1.190 24 A CA 1.750 53.775 52.037 -0.020 0.000 0.617 24 A CB -0.757 18.233 19.000 -0.018 0.000 0.827 24 A HN 0.501 nan 8.150 nan 0.000 0.443 25 E N 0.037 120.226 120.200 -0.018 0.000 2.106 25 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 25 E C 1.880 178.470 176.600 -0.017 0.000 0.984 25 E CA 1.011 57.401 56.400 -0.016 0.000 0.806 25 E CB -0.362 29.328 29.700 -0.016 0.000 0.750 25 E HN 0.597 nan 8.360 nan 0.000 0.458 26 L N 0.085 121.296 121.223 -0.021 0.000 2.056 26 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 26 L C 2.358 179.217 176.870 -0.018 0.000 1.078 26 L CA 1.384 56.211 54.840 -0.022 0.000 0.749 26 L CB -0.310 41.732 42.059 -0.028 0.000 0.901 26 L HN 0.081 nan 8.230 nan 0.000 0.433 27 K N -0.696 119.693 120.400 -0.018 0.000 2.097 27 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 27 K C 2.059 178.652 176.600 -0.011 0.000 1.050 27 K CA 1.687 57.965 56.287 -0.015 0.000 0.938 27 K CB -0.273 32.218 32.500 -0.015 0.000 0.718 27 K HN 0.257 nan 8.250 nan 0.000 0.442 28 T N 1.184 115.731 114.554 -0.012 0.000 2.708 28 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 28 T C 1.791 176.486 174.700 -0.008 0.000 1.037 28 T CA 1.461 63.555 62.100 -0.009 0.000 1.146 28 T CB -0.136 68.726 68.868 -0.009 0.000 0.865 28 T HN 0.372 nan 8.240 nan 0.000 0.435 29 E N 0.414 120.608 120.200 -0.009 0.000 2.110 29 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 29 E C 2.155 178.751 176.600 -0.006 0.000 0.988 29 E CA 0.677 57.072 56.400 -0.007 0.000 0.804 29 E CB -0.170 29.524 29.700 -0.009 0.000 0.745 29 E HN 0.256 nan 8.360 nan 0.000 0.458 30 L N 0.481 121.700 121.223 -0.007 0.000 2.127 30 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 30 L C 2.091 178.960 176.870 -0.003 0.000 1.089 30 L CA 2.327 57.164 54.840 -0.005 0.000 0.757 30 L CB -0.852 41.203 42.059 -0.007 0.000 0.899 30 L HN 0.192 nan 8.230 nan 0.000 0.434 31 G N -1.580 107.217 108.800 -0.004 0.000 2.403 31 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.216 31 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.216 31 G C 1.410 176.309 174.900 -0.002 0.000 1.154 31 G CA 0.595 45.693 45.100 -0.003 0.000 0.784 31 G HN 0.547 nan 8.290 nan 0.000 0.538 32 Q N -0.101 119.698 119.800 -0.002 0.000 2.124 32 Q HA 0.034 4.374 4.340 -0.000 0.000 0.202 32 Q C 2.494 178.494 176.000 0.000 0.000 0.977 32 Q CA 0.845 56.647 55.803 -0.002 0.000 0.850 32 Q CB -0.277 28.459 28.738 -0.002 0.000 0.901 32 Q HN 0.445 nan 8.270 nan 0.000 0.429 33 L N 0.374 121.597 121.223 0.001 0.000 2.465 33 L HA -0.088 4.252 4.340 -0.000 0.000 0.224 33 L C 2.243 179.116 176.870 0.004 0.000 1.145 33 L CA 0.287 55.129 54.840 0.003 0.000 0.834 33 L CB -0.349 41.713 42.059 0.006 0.000 0.944 33 L HN 0.156 nan 8.230 nan 0.000 0.451 34 R N 0.359 120.861 120.500 0.002 0.000 2.057 34 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 34 R C 2.185 178.486 176.300 0.001 0.000 1.136 34 R CA 1.230 57.331 56.100 0.002 0.000 0.952 34 R CB -0.720 29.580 30.300 0.001 0.000 0.848 34 R HN 0.309 nan 8.270 nan 0.000 0.430 35 I N 1.668 122.238 120.570 0.000 0.000 2.353 35 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 35 I C 1.399 177.516 176.117 0.001 0.000 1.119 35 I CA 1.378 62.678 61.300 0.000 0.000 1.417 35 I CB -0.181 37.819 38.000 -0.000 0.000 1.078 35 I HN 0.217 nan 8.210 nan 0.000 0.421 36 Q N 0.219 120.019 119.800 0.001 0.000 2.436 36 Q HA -0.162 4.178 4.340 -0.000 0.000 0.209 36 Q C 1.958 177.959 176.000 0.002 0.000 0.965 36 Q CA 0.465 56.269 55.803 0.002 0.000 0.910 36 Q CB 0.047 28.786 28.738 0.002 0.000 0.980 36 Q HN 0.332 nan 8.270 nan 0.000 0.491 37 K N 0.816 121.217 120.400 0.002 0.000 2.097 37 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 37 K C 1.782 178.383 176.600 0.001 0.000 1.050 37 K CA 0.962 57.251 56.287 0.002 0.000 0.938 37 K CB 0.032 32.533 32.500 0.002 0.000 0.718 37 K HN 0.116 nan 8.250 nan 0.000 0.442 38 V N 1.376 121.290 119.914 0.001 0.000 2.392 38 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 38 V C 2.608 178.702 176.094 0.000 0.000 1.059 38 V CA 1.946 64.246 62.300 0.000 0.000 1.051 38 V CB -1.069 30.754 31.823 -0.000 0.000 0.658 38 V HN 0.344 nan 8.190 nan 0.000 0.455 39 A N -1.165 121.655 122.820 0.001 0.000 1.902 39 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 39 A C 1.945 179.529 177.584 0.001 0.000 1.181 39 A CA 1.754 53.792 52.037 0.001 0.000 0.623 39 A CB -0.476 18.525 19.000 0.001 0.000 0.818 39 A HN 0.943 nan 8.150 nan 0.000 0.443 40 S N -2.015 113.686 115.700 0.001 0.000 3.450 40 S HA -0.169 4.301 4.470 -0.000 0.000 0.288 40 S C 0.437 175.038 174.600 0.001 0.000 1.256 40 S CA 0.854 59.054 58.200 0.001 0.000 0.910 40 S CB -2.303 60.897 63.200 -0.000 0.000 1.090 40 S HN 1.276 nan 8.310 nan 0.000 0.630 41 S N -0.136 115.565 115.700 0.002 0.000 2.573 41 S HA 0.492 4.962 4.470 -0.000 0.000 0.277 41 S C 1.742 176.345 174.600 0.004 0.000 1.346 41 S CA 0.504 58.706 58.200 0.003 0.000 1.034 41 S CB 0.878 64.080 63.200 0.003 0.000 0.879 41 S HN 0.880 nan 8.310 nan 0.000 0.528 42 G N 2.105 110.907 108.800 0.004 0.000 2.470 42 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.220 42 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.220 42 G C 1.650 176.555 174.900 0.009 0.000 1.121 42 G CA 0.883 45.986 45.100 0.005 0.000 0.766 42 G HN 0.733 nan 8.290 nan 0.000 0.553 43 S N 1.004 116.709 115.700 0.008 0.000 2.399 43 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 43 S C 2.352 176.960 174.600 0.013 0.000 1.022 43 S CA 2.036 60.242 58.200 0.010 0.000 0.983 43 S CB -0.195 63.009 63.200 0.007 0.000 0.803 43 S HN 0.576 nan 8.310 nan 0.000 0.480 44 K N 1.047 121.453 120.400 0.011 0.000 2.167 44 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 44 K C 1.815 178.426 176.600 0.018 0.000 1.052 44 K CA 1.084 57.379 56.287 0.013 0.000 0.956 44 K CB -0.732 31.773 32.500 0.009 0.000 0.735 44 K HN 0.325 nan 8.250 nan 0.000 0.451 45 L N 3.044 124.277 121.223 0.016 0.000 1.925 45 L HA -0.318 4.022 4.340 -0.000 0.000 0.232 45 L C 1.749 178.645 176.870 0.042 0.000 1.089 45 L CA 2.762 57.614 54.840 0.020 0.000 0.806 45 L CB -1.770 40.294 42.059 0.009 0.000 0.899 45 L HN 0.639 nan 8.230 nan 0.000 0.435 46 N N -0.624 118.101 118.700 0.043 0.000 2.096 46 N HA -0.323 4.417 4.740 -0.000 0.000 0.195 46 N C 1.861 177.412 175.510 0.069 0.000 1.017 46 N CA 2.289 55.377 53.050 0.063 0.000 0.870 46 N CB -0.590 37.922 38.487 0.041 0.000 1.024 46 N HN 0.501 nan 8.380 nan 0.000 0.434 47 R N 0.049 120.574 120.500 0.042 0.000 2.093 47 R HA 0.255 4.595 4.340 -0.000 0.000 0.224 47 R C 2.087 178.408 176.300 0.034 0.000 1.101 47 R CA 0.792 56.908 56.100 0.027 0.000 0.979 47 R CB -0.631 29.678 30.300 0.015 0.000 0.877 47 R HN 0.513 nan 8.270 nan 0.000 0.441 48 I N 0.076 120.675 120.570 0.049 0.000 2.830 48 I HA -0.187 3.983 4.170 -0.000 0.000 0.263 48 I C 1.596 177.767 176.117 0.090 0.000 1.230 48 I CA 0.877 62.206 61.300 0.049 0.000 1.480 48 I CB -0.123 37.901 38.000 0.039 0.000 1.095 48 I HN 0.314 nan 8.210 nan 0.000 0.455 49 H N 0.622 119.689 119.070 -0.004 0.000 2.307 49 H HA -0.191 4.365 4.556 -0.000 0.000 0.303 49 H C 1.781 177.106 175.328 -0.005 0.000 1.073 49 H CA 2.287 58.333 56.048 -0.004 0.000 1.338 49 H CB -0.168 29.593 29.762 -0.003 0.000 1.389 49 H HN 0.328 nan 8.280 nan 0.000 0.503 50 D N -0.346 119.992 120.400 -0.103 0.000 2.183 50 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 50 D C 2.429 178.659 176.300 -0.116 0.000 0.969 50 D CA 0.791 54.684 54.000 -0.178 0.000 0.842 50 D CB -0.381 40.369 40.800 -0.083 0.000 0.957 50 D HN 0.506 nan 8.370 nan 0.000 0.484 51 I N -0.097 120.438 120.570 -0.058 0.000 2.361 51 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 51 I C 2.381 178.467 176.117 -0.052 0.000 1.133 51 I CA 0.846 62.118 61.300 -0.045 0.000 1.413 51 I CB -0.095 37.892 38.000 -0.022 0.000 1.073 51 I HN -0.010 nan 8.210 nan 0.000 0.424 52 R N 0.967 121.435 120.500 -0.054 0.000 2.081 52 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 52 R C 2.245 178.506 176.300 -0.064 0.000 1.131 52 R CA 1.646 57.722 56.100 -0.040 0.000 0.960 52 R CB -0.075 30.225 30.300 0.000 0.000 0.856 52 R HN 0.383 nan 8.270 nan 0.000 0.436 53 K N -0.364 119.967 120.400 -0.115 0.000 2.026 53 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 53 K C 2.169 178.717 176.600 -0.086 0.000 1.048 53 K CA 1.799 58.017 56.287 -0.114 0.000 0.929 53 K CB -0.111 32.288 32.500 -0.168 0.000 0.713 53 K HN 0.063 nan 8.250 nan 0.000 0.439 54 S N 1.372 117.024 115.700 -0.081 0.000 2.382 54 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 54 S C 2.021 176.580 174.600 -0.068 0.000 1.027 54 S CA 1.061 59.219 58.200 -0.070 0.000 0.991 54 S CB -0.276 62.888 63.200 -0.059 0.000 0.823 54 S HN 0.193 nan 8.310 nan 0.000 0.469 55 I N 1.760 122.294 120.570 -0.059 0.000 2.179 55 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 55 I C 2.687 178.769 176.117 -0.059 0.000 1.088 55 I CA 1.210 62.478 61.300 -0.053 0.000 1.357 55 I CB -0.491 37.485 38.000 -0.040 0.000 1.051 55 I HN 0.264 nan 8.210 nan 0.000 0.409 56 A N 0.568 123.355 122.820 -0.056 0.000 1.933 56 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 56 A C 2.426 179.966 177.584 -0.073 0.000 1.175 56 A CA 1.416 53.421 52.037 -0.054 0.000 0.628 56 A CB -0.527 18.446 19.000 -0.044 0.000 0.814 56 A HN 0.298 nan 8.150 nan 0.000 0.444 57 R N -0.475 119.973 120.500 -0.086 0.000 2.066 57 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 57 R C 2.267 178.470 176.300 -0.161 0.000 1.131 57 R CA 1.685 57.714 56.100 -0.119 0.000 0.955 57 R CB -0.599 29.637 30.300 -0.107 0.000 0.851 57 R HN 0.593 nan 8.270 nan 0.000 0.432 58 V N -1.005 118.829 119.914 -0.134 0.000 2.427 58 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 58 V C 2.032 178.043 176.094 -0.138 0.000 1.051 58 V CA 1.523 63.736 62.300 -0.144 0.000 1.048 58 V CB -0.625 31.134 31.823 -0.106 0.000 0.666 58 V HN 0.206 nan 8.190 nan 0.000 0.456 59 L N 0.447 121.608 121.223 -0.104 0.000 2.056 59 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 59 L C 2.881 179.695 176.870 -0.095 0.000 1.078 59 L CA 2.263 57.052 54.840 -0.086 0.000 0.749 59 L CB -0.809 41.215 42.059 -0.059 0.000 0.901 59 L HN 0.378 nan 8.230 nan 0.000 0.433 60 T N -1.177 113.313 114.554 -0.105 0.000 2.708 60 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 60 T C 1.837 176.437 174.700 -0.165 0.000 1.037 60 T CA 1.511 63.550 62.100 -0.101 0.000 1.146 60 T CB -0.259 68.561 68.868 -0.080 0.000 0.865 60 T HN 0.133 nan 8.240 nan 0.000 0.435 61 V N 1.155 120.890 119.914 -0.297 0.000 2.453 61 V HA 0.007 4.126 4.120 -0.000 0.000 0.247 61 V C 2.139 177.986 176.094 -0.411 0.000 1.048 61 V CA 1.144 63.107 62.300 -0.562 0.000 1.049 61 V CB -0.394 30.909 31.823 -0.867 0.000 0.672 61 V HN 0.515 nan 8.190 nan 0.000 0.457 62 I N 0.189 120.610 120.570 -0.247 0.000 2.252 62 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 62 I C 2.270 178.335 176.117 -0.087 0.000 1.102 62 I CA 1.730 62.943 61.300 -0.145 0.000 1.385 62 I CB -0.282 37.654 38.000 -0.107 0.000 1.064 62 I HN 0.402 nan 8.210 nan 0.000 0.414 63 N N 1.625 120.281 118.700 -0.074 0.000 2.104 63 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 63 N C 1.863 177.376 175.510 0.005 0.000 1.024 63 N CA 1.680 54.712 53.050 -0.029 0.000 0.853 63 N CB -0.579 37.897 38.487 -0.020 0.000 1.008 63 N HN 0.482 nan 8.380 nan 0.000 0.424 64 A N 1.017 123.846 122.820 0.015 0.000 1.902 64 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 64 A C 2.244 179.911 177.584 0.137 0.000 1.181 64 A CA 1.726 53.829 52.037 0.110 0.000 0.623 64 A CB -0.442 18.703 19.000 0.242 0.000 0.818 64 A HN 0.173 nan 8.150 nan 0.000 0.443 65 K N -0.093 120.366 120.400 0.098 0.000 2.026 65 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 65 K C 2.232 178.871 176.600 0.065 0.000 1.048 65 K CA 2.048 58.406 56.287 0.118 0.000 0.929 65 K CB -0.372 32.167 32.500 0.065 0.000 0.713 65 K HN 0.644 nan 8.250 nan 0.000 0.439 66 Q N -0.378 119.437 119.800 0.025 0.000 2.046 66 Q HA -0.098 4.241 4.340 -0.000 0.000 0.200 66 Q C 2.179 178.187 176.000 0.014 0.000 0.975 66 Q CA 1.558 57.361 55.803 0.001 0.000 0.836 66 Q CB -0.092 28.637 28.738 -0.014 0.000 0.896 66 Q HN 0.241 nan 8.270 nan 0.000 0.428 67 R N 0.446 120.972 120.500 0.044 0.000 2.091 67 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 67 R C 2.284 178.632 176.300 0.080 0.000 1.136 67 R CA 1.343 57.485 56.100 0.070 0.000 0.959 67 R CB -0.473 29.875 30.300 0.081 0.000 0.856 67 R HN 0.206 nan 8.270 nan 0.000 0.437 68 A N 1.044 123.913 122.820 0.081 0.000 1.877 68 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 68 A C 2.086 179.702 177.584 0.054 0.000 1.186 68 A CA 1.125 53.209 52.037 0.078 0.000 0.620 68 A CB -0.295 18.763 19.000 0.095 0.000 0.822 68 A HN 0.210 nan 8.150 nan 0.000 0.443 69 Q N -0.872 118.949 119.800 0.036 0.000 2.084 69 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 69 Q C 2.126 178.106 176.000 -0.032 0.000 0.978 69 Q CA 1.198 57.006 55.803 0.009 0.000 0.844 69 Q CB -0.543 28.192 28.738 -0.006 0.000 0.898 69 Q HN 0.541 nan 8.270 nan 0.000 0.426 70 L N 0.589 121.761 121.223 -0.086 0.000 2.017 70 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 70 L C 2.582 179.416 176.870 -0.060 0.000 1.073 70 L CA 1.623 56.328 54.840 -0.225 0.000 0.745 70 L CB -0.391 41.617 42.059 -0.086 0.000 0.894 70 L HN 0.062 nan 8.230 nan 0.000 0.432 71 R N -0.851 119.702 120.500 0.088 0.000 2.092 71 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 71 R C 2.183 178.496 176.300 0.021 0.000 1.119 71 R CA 1.387 57.559 56.100 0.120 0.000 0.970 71 R CB -0.471 29.908 30.300 0.132 0.000 0.864 71 R HN 0.295 nan 8.270 nan 0.000 0.440 72 L N -0.961 120.275 121.223 0.021 0.000 2.093 72 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 72 L C 2.037 178.895 176.870 -0.019 0.000 1.085 72 L CA 1.154 55.993 54.840 -0.001 0.000 0.755 72 L CB -0.407 41.660 42.059 0.015 0.000 0.904 72 L HN 0.178 nan 8.230 nan 0.000 0.435 73 F N -0.759 119.100 119.950 -0.152 0.000 2.146 73 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 73 F C 2.106 177.855 175.800 -0.084 0.000 1.096 73 F CA 1.553 59.451 58.000 -0.170 0.000 1.275 73 F CB -0.136 38.665 39.000 -0.332 0.000 1.008 73 F HN -0.017 nan 8.300 nan 0.000 0.480 74 Y N -0.106 120.148 120.300 -0.076 0.000 2.517 74 Y HA -0.068 4.482 4.550 -0.000 0.000 0.281 74 Y C 1.974 177.510 175.900 -0.607 0.000 1.125 74 Y CA 0.164 58.061 58.100 -0.338 0.000 1.283 74 Y CB -0.089 38.037 38.460 -0.557 0.000 1.042 74 Y HN 0.041 nan 8.280 nan 0.000 0.547 75 K N 0.256 120.487 120.400 -0.281 0.000 2.442 75 K HA -0.094 4.226 4.320 -0.000 0.000 0.198 75 K C 0.870 177.402 176.600 -0.112 0.000 1.042 75 K CA 1.277 57.435 56.287 -0.215 0.000 0.958 75 K CB -0.344 32.098 32.500 -0.096 0.000 0.766 75 K HN 0.227 nan 8.250 nan 0.000 0.474 76 N N 0.331 118.957 118.700 -0.124 0.000 2.173 76 N HA -0.044 4.696 4.740 -0.000 0.000 0.184 76 N C 0.423 175.899 175.510 -0.056 0.000 1.025 76 N CA 0.878 53.868 53.050 -0.100 0.000 0.852 76 N CB 0.115 38.502 38.487 -0.166 0.000 0.998 76 N HN 0.158 nan 8.380 nan 0.000 0.427 77 K N 1.324 121.701 120.400 -0.038 0.000 2.727 77 K HA 0.295 4.615 4.320 -0.000 0.000 0.299 77 K C 0.278 176.932 176.600 0.090 0.000 0.996 77 K CA -0.292 56.015 56.287 0.034 0.000 1.212 77 K CB 0.226 32.791 32.500 0.108 0.000 1.529 77 K HN -0.098 nan 8.250 nan 0.000 0.646 78 K N -0.061 120.415 120.400 0.126 0.000 2.328 78 K HA 0.397 4.717 4.320 -0.000 0.000 0.246 78 K C -1.494 175.196 176.600 0.149 0.000 0.955 78 K CA -0.558 55.843 56.287 0.190 0.000 0.817 78 K CB 1.309 33.860 32.500 0.085 0.000 1.208 78 K HN 0.514 nan 8.250 nan 0.000 0.432 79 Y N -0.974 119.195 120.300 -0.218 0.000 2.814 79 Y HA 0.551 5.101 4.550 0.000 0.000 0.348 79 Y C -1.714 174.024 175.900 -0.270 0.000 1.245 79 Y CA -0.943 56.909 58.100 -0.413 0.000 1.086 79 Y CB 0.340 38.327 38.460 -0.787 0.000 1.373 79 Y HN 0.829 nan 8.280 nan 0.000 0.451 80 A N 1.382 124.054 122.820 -0.247 0.000 2.412 80 A HA 0.139 4.459 4.320 -0.000 0.000 0.676 80 A C -2.670 174.816 177.584 -0.163 0.000 0.183 80 A CA -0.182 51.726 52.037 -0.215 0.000 0.107 80 A CB -1.721 17.033 19.000 -0.410 0.000 3.914 80 A HN 0.944 nan 8.150 nan 0.000 0.540 81 P HA 0.189 nan 4.420 nan 0.000 0.268 81 P C 1.256 178.541 177.300 -0.024 0.000 1.248 81 P CA 0.497 63.566 63.100 -0.052 0.000 0.851 81 P CB 0.367 32.050 31.700 -0.029 0.000 1.238 82 L N 0.284 121.510 121.223 0.005 0.000 2.200 82 L HA 0.076 4.416 4.340 -0.000 0.000 0.200 82 L C 1.421 178.311 176.870 0.034 0.000 1.072 82 L CA 1.454 56.315 54.840 0.034 0.000 0.787 82 L CB -0.253 41.854 42.059 0.080 0.000 0.957 82 L HN -0.239 nan 8.230 nan 0.000 0.459 83 D N 0.002 120.428 120.400 0.043 0.000 2.219 83 D HA -0.169 4.471 4.640 -0.000 0.000 0.205 83 D C 2.069 178.354 176.300 -0.025 0.000 0.970 83 D CA 0.759 54.784 54.000 0.041 0.000 0.851 83 D CB -0.011 40.855 40.800 0.110 0.000 0.943 83 D HN 0.136 nan 8.370 nan 0.000 0.488 84 L N 0.850 122.026 121.223 -0.078 0.000 2.189 84 L HA -0.158 4.182 4.340 -0.000 0.000 0.214 84 L C 2.159 179.007 176.870 -0.038 0.000 1.097 84 L CA 1.426 56.219 54.840 -0.077 0.000 0.764 84 L CB -0.296 41.700 42.059 -0.105 0.000 0.900 84 L HN 0.031 nan 8.230 nan 0.000 0.436 85 R N -1.009 119.480 120.500 -0.018 0.000 2.083 85 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 85 R C 2.198 178.498 176.300 0.000 0.000 1.137 85 R CA 1.593 57.690 56.100 -0.005 0.000 0.951 85 R CB -0.780 29.525 30.300 0.007 0.000 0.851 85 R HN 0.424 nan 8.270 nan 0.000 0.434 86 A N 1.329 124.154 122.820 0.008 0.000 1.929 86 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 86 A C 2.118 179.709 177.584 0.011 0.000 1.176 86 A CA 1.178 53.225 52.037 0.017 0.000 0.628 86 A CB -0.269 18.752 19.000 0.035 0.000 0.816 86 A HN 0.219 nan 8.150 nan 0.000 0.444 87 K N -0.565 119.836 120.400 0.001 0.000 2.148 87 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 87 K C 2.014 178.610 176.600 -0.008 0.000 1.050 87 K CA 1.431 57.715 56.287 -0.004 0.000 0.942 87 K CB -0.093 32.394 32.500 -0.021 0.000 0.724 87 K HN 0.684 nan 8.250 nan 0.000 0.446 88 Q N -0.644 119.149 119.800 -0.012 0.000 1.922 88 Q HA -0.021 4.319 4.340 -0.000 0.000 0.224 88 Q C 0.319 176.316 176.000 -0.004 0.000 0.973 88 Q CA 0.993 56.789 55.803 -0.011 0.000 0.858 88 Q CB 0.151 28.880 28.738 -0.016 0.000 0.910 88 Q HN 0.243 nan 8.270 nan 0.000 0.456 89 T N 0.185 114.737 114.554 -0.003 0.000 3.886 89 T HA -0.183 4.167 4.350 -0.000 0.000 0.371 89 T C -0.054 174.646 174.700 0.000 0.000 0.760 89 T CA 1.043 63.144 62.100 0.001 0.000 1.966 89 T CB -0.498 68.374 68.868 0.005 0.000 1.793 89 T HN 0.342 nan 8.240 nan 0.000 0.798 90 R N -0.663 119.835 120.500 -0.002 0.000 3.342 90 R HA 0.642 4.982 4.340 -0.000 0.000 0.093 90 R C 2.013 178.309 176.300 -0.006 0.000 0.672 90 R CA 0.603 56.700 56.100 -0.005 0.000 0.495 90 R CB -0.853 29.445 30.300 -0.004 0.000 0.508 90 R HN 0.323 nan 8.270 nan 0.000 0.335 91 A N 1.308 124.124 122.820 -0.006 0.000 1.930 91 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 91 A C 2.146 179.726 177.584 -0.006 0.000 1.175 91 A CA 1.762 53.795 52.037 -0.007 0.000 0.627 91 A CB -0.612 18.384 19.000 -0.006 0.000 0.815 91 A HN 0.351 nan 8.150 nan 0.000 0.443 92 I N -0.149 120.418 120.570 -0.005 0.000 2.179 92 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 92 I C 2.442 178.556 176.117 -0.005 0.000 1.088 92 I CA 1.470 62.768 61.300 -0.005 0.000 1.357 92 I CB -0.420 37.578 38.000 -0.003 0.000 1.051 92 I HN 0.187 nan 8.210 nan 0.000 0.409 93 R N 0.142 120.638 120.500 -0.005 0.000 2.236 93 R HA -0.006 4.334 4.340 -0.000 0.000 0.208 93 R C 2.305 178.600 176.300 -0.008 0.000 1.036 93 R CA 0.407 56.503 56.100 -0.006 0.000 1.001 93 R CB -0.313 29.984 30.300 -0.004 0.000 0.896 93 R HN 0.382 nan 8.270 nan 0.000 0.464 94 R N 1.404 121.898 120.500 -0.010 0.000 2.093 94 R HA -0.006 4.334 4.340 -0.000 0.000 0.224 94 R C 1.864 178.157 176.300 -0.012 0.000 1.101 94 R CA 0.919 57.011 56.100 -0.013 0.000 0.979 94 R CB 0.086 30.378 30.300 -0.014 0.000 0.877 94 R HN 0.090 nan 8.270 nan 0.000 0.441 95 R N 0.261 120.755 120.500 -0.010 0.000 2.152 95 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 95 R C 1.958 178.253 176.300 -0.009 0.000 1.117 95 R CA 0.909 57.003 56.100 -0.009 0.000 0.981 95 R CB -0.150 30.146 30.300 -0.007 0.000 0.870 95 R HN 0.154 nan 8.270 nan 0.000 0.451 96 L N -0.455 120.763 121.223 -0.008 0.000 2.558 96 L HA 0.135 4.475 4.340 -0.000 0.000 0.225 96 L C 0.694 177.559 176.870 -0.009 0.000 1.128 96 L CA 1.409 56.245 54.840 -0.008 0.000 0.868 96 L CB 0.638 42.694 42.059 -0.006 0.000 1.006 96 L HN -0.152 nan 8.230 nan 0.000 0.454 97 S N -0.749 114.945 115.700 -0.010 0.000 2.663 97 S HA 0.252 4.722 4.470 -0.000 0.000 0.243 97 S C -1.242 173.351 174.600 -0.013 0.000 1.009 97 S CA -0.514 57.679 58.200 -0.011 0.000 0.988 97 S CB -0.053 63.139 63.200 -0.013 0.000 0.896 97 S HN 0.271 nan 8.310 nan 0.000 0.502 98 P HA -0.146 nan 4.420 nan 0.000 0.207 98 P C 0.259 177.552 177.300 -0.013 0.000 1.115 98 P CA 1.570 64.662 63.100 -0.013 0.000 0.956 98 P CB -0.065 31.628 31.700 -0.011 0.000 0.774 99 D N -1.723 118.671 120.400 -0.011 0.000 2.385 99 D HA 0.134 4.774 4.640 -0.000 0.000 0.254 99 D C 0.583 176.878 176.300 -0.009 0.000 1.053 99 D CA -0.520 53.474 54.000 -0.010 0.000 0.992 99 D CB 1.536 42.331 40.800 -0.009 0.000 1.145 99 D HN 0.205 nan 8.370 nan 0.000 0.523 100 E N 0.085 120.280 120.200 -0.009 0.000 2.101 100 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 100 E C 1.695 178.290 176.600 -0.009 0.000 0.950 100 E CA -0.261 56.134 56.400 -0.009 0.000 0.917 100 E CB 0.173 29.868 29.700 -0.009 0.000 0.963 100 E HN 0.418 nan 8.360 nan 0.000 0.476 101 K N 1.160 121.554 120.400 -0.010 0.000 2.074 101 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 101 K C 2.258 178.851 176.600 -0.011 0.000 1.048 101 K CA 1.723 58.004 56.287 -0.011 0.000 0.926 101 K CB 0.016 32.508 32.500 -0.012 0.000 0.713 101 K HN -0.050 nan 8.250 nan 0.000 0.444 102 S N 0.430 116.124 115.700 -0.010 0.000 2.368 102 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 102 S C 1.842 176.437 174.600 -0.009 0.000 1.029 102 S CA 1.164 59.358 58.200 -0.010 0.000 0.988 102 S CB -0.187 63.009 63.200 -0.008 0.000 0.838 102 S HN 0.279 nan 8.310 nan 0.000 0.462 103 R N 1.004 121.499 120.500 -0.008 0.000 2.092 103 R HA 0.069 4.409 4.340 -0.000 0.000 0.231 103 R C 2.162 178.458 176.300 -0.007 0.000 1.119 103 R CA 0.728 56.824 56.100 -0.007 0.000 0.970 103 R CB -1.081 29.215 30.300 -0.007 0.000 0.864 103 R HN 0.238 nan 8.270 nan 0.000 0.440 104 V N 0.422 120.332 119.914 -0.008 0.000 2.490 104 V HA -0.154 3.966 4.120 -0.000 0.000 0.250 104 V C 1.575 177.665 176.094 -0.008 0.000 1.061 104 V CA 1.290 63.586 62.300 -0.008 0.000 1.064 104 V CB -0.306 31.512 31.823 -0.009 0.000 0.670 104 V HN 0.192 nan 8.190 nan 0.000 0.461 105 L N -0.027 121.190 121.223 -0.009 0.000 2.653 105 L HA 0.174 4.514 4.340 -0.000 0.000 0.232 105 L C 1.882 178.748 176.870 -0.007 0.000 1.169 105 L CA 0.847 55.682 54.840 -0.009 0.000 0.951 105 L CB -0.454 41.597 42.059 -0.014 0.000 1.181 105 L HN 0.220 nan 8.230 nan 0.000 0.460 106 E N 0.461 120.658 120.200 -0.005 0.000 2.112 106 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 106 E C 0.133 176.733 176.600 -0.001 0.000 0.979 106 E CA 0.663 57.061 56.400 -0.003 0.000 0.814 106 E CB 0.454 30.152 29.700 -0.003 0.000 0.762 106 E HN 0.391 nan 8.360 nan 0.000 0.460 107 K N -0.734 119.666 120.400 -0.000 0.000 2.527 107 K HA 0.238 4.558 4.320 -0.000 0.000 0.260 107 K C -1.674 174.928 176.600 0.002 0.000 0.937 107 K CA -0.248 56.039 56.287 0.001 0.000 0.826 107 K CB 1.921 34.422 32.500 0.001 0.000 1.359 107 K HN -0.093 nan 8.250 nan 0.000 0.434 108 T N 2.815 117.371 114.554 0.003 0.000 0.550 108 T HA -0.114 4.236 4.350 -0.000 0.000 0.773 108 T C -1.371 173.333 174.700 0.007 0.000 0.992 108 T CA 0.539 62.642 62.100 0.005 0.000 4.071 108 T CB -0.528 68.342 68.868 0.004 0.000 2.300 108 T HN 0.877 nan 8.240 nan 0.000 0.397 109 K N 1.322 121.728 120.400 0.009 0.000 5.349 109 K HA -0.257 4.063 4.320 -0.000 0.000 0.360 109 K C 0.682 177.291 176.600 0.014 0.000 0.960 109 K CA 1.474 57.768 56.287 0.012 0.000 1.134 109 K CB -0.540 31.967 32.500 0.012 0.000 1.782 109 K HN 0.805 nan 8.250 nan 0.000 0.408 110 K N 0.504 120.914 120.400 0.017 0.000 2.604 110 K HA 0.067 4.387 4.320 -0.000 0.000 0.201 110 K C 1.431 178.046 176.600 0.025 0.000 1.733 110 K CA -0.286 56.011 56.287 0.018 0.000 1.115 110 K CB 0.190 32.697 32.500 0.011 0.000 1.532 110 K HN 0.241 nan 8.250 nan 0.000 0.595 111 R N 0.837 121.353 120.500 0.027 0.000 2.062 111 R HA -0.015 4.325 4.340 -0.000 0.000 0.231 111 R C 0.058 176.389 176.300 0.051 0.000 1.136 111 R CA 1.770 57.890 56.100 0.035 0.000 0.948 111 R CB -0.149 30.168 30.300 0.027 0.000 0.845 111 R HN 0.077 nan 8.270 nan 0.000 0.430 112 T N -0.272 114.312 114.554 0.051 0.000 2.758 112 T HA 0.376 4.726 4.350 -0.000 0.000 0.285 112 T C -0.212 174.530 174.700 0.070 0.000 0.981 112 T CA -0.395 61.747 62.100 0.070 0.000 0.965 112 T CB 1.586 70.492 68.868 0.063 0.000 0.927 112 T HN 0.073 nan 8.240 nan 0.000 0.448 113 V N 4.546 124.514 119.914 0.091 0.000 3.487 113 V HA 0.340 4.460 4.120 -0.000 0.000 0.263 113 V C -0.631 175.545 176.094 0.137 0.000 1.722 113 V CA 0.176 62.531 62.300 0.092 0.000 1.066 113 V CB 0.019 31.882 31.823 0.066 0.000 0.905 113 V HN 0.951 nan 8.190 nan 0.000 0.387 114 H N -0.701 118.390 119.070 0.034 0.000 2.977 114 H HA 0.572 5.128 4.556 -0.000 0.000 0.350 114 H C -0.873 174.536 175.328 0.134 0.000 1.238 114 H CA -0.776 55.263 56.048 -0.014 0.000 1.124 114 H CB 1.577 31.260 29.762 -0.131 0.000 1.866 114 H HN 0.142 nan 8.280 nan 0.000 0.550 115 F N 3.086 122.574 119.950 -0.769 0.000 2.572 115 F HA 0.179 4.706 4.527 -0.000 0.000 0.370 115 F C -1.388 174.289 175.800 -0.206 0.000 1.103 115 F CA -1.202 56.514 58.000 -0.474 0.000 1.286 115 F CB 0.218 38.897 39.000 -0.536 0.000 1.105 115 F HN 0.455 nan 8.300 nan 0.000 0.583 116 P HA 0.521 nan 4.420 nan 0.000 0.351 116 P C -1.186 176.000 177.300 -0.190 0.000 1.234 116 P CA -0.277 62.793 63.100 -0.050 0.000 0.783 116 P CB 2.253 34.012 31.700 0.098 0.000 1.618 117 Q N -2.701 116.809 119.800 -0.484 0.000 2.758 117 Q HA 0.087 4.427 4.340 -0.000 0.000 0.321 117 Q C 1.241 176.958 176.000 -0.472 0.000 0.709 117 Q CA -0.613 54.977 55.803 -0.354 0.000 1.059 117 Q CB -0.246 28.369 28.738 -0.205 0.000 1.233 117 Q HN 0.134 nan 8.270 nan 0.000 0.477 118 R N 1.135 121.466 120.500 -0.282 0.000 2.075 118 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 118 R C 2.004 178.208 176.300 -0.160 0.000 1.126 118 R CA 2.019 58.018 56.100 -0.169 0.000 0.963 118 R CB -0.083 30.163 30.300 -0.090 0.000 0.858 118 R HN 0.361 nan 8.270 nan 0.000 0.435 119 K N -0.166 120.121 120.400 -0.188 0.000 2.074 119 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 119 K C 1.765 178.423 176.600 0.097 0.000 1.048 119 K CA 1.776 58.045 56.287 -0.029 0.000 0.926 119 K CB -0.174 32.347 32.500 0.036 0.000 0.713 119 K HN 0.079 nan 8.250 nan 0.000 0.444 120 F N 0.941 120.901 119.950 0.017 0.000 2.126 120 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 120 F C 2.594 178.401 175.800 0.011 0.000 1.096 120 F CA 0.752 58.760 58.000 0.013 0.000 1.255 120 F CB -1.570 37.438 39.000 0.012 0.000 0.997 120 F HN 0.130 nan 8.300 nan 0.000 0.479 121 A N 0.981 123.872 122.820 0.118 0.000 1.908 121 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 121 A C 2.304 179.921 177.584 0.054 0.000 1.181 121 A CA 1.670 53.747 52.037 0.068 0.000 0.627 121 A CB -0.950 18.063 19.000 0.021 0.000 0.818 121 A HN 0.254 nan 8.150 nan 0.000 0.445 122 I N -0.437 120.161 120.570 0.046 0.000 2.208 122 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 122 I C 1.302 177.446 176.117 0.046 0.000 1.097 122 I CA 1.216 62.538 61.300 0.037 0.000 1.363 122 I CB -0.873 37.146 38.000 0.032 0.000 1.051 122 I HN 0.195 nan 8.210 nan 0.000 0.413 123 K N 2.382 122.823 120.400 0.067 0.000 2.231 123 K HA 0.510 4.830 4.320 -0.000 0.000 0.255 123 K C -0.772 175.864 176.600 0.059 0.000 1.108 123 K CA -0.055 56.267 56.287 0.059 0.000 0.997 123 K CB 0.428 32.969 32.500 0.068 0.000 1.549 123 K HN 0.166 nan 8.250 nan 0.000 0.419 124 A N 0.000 122.846 122.820 0.043 0.000 2.254 124 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 124 A CA 0.000 52.060 52.037 0.038 0.000 0.836 124 A CB 0.000 19.023 19.000 0.039 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486