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 2zl4_1_M DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAA MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.246 176.300 -0.090 0.000 2.045 20 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 20 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 21 I N 3.563 124.011 120.570 -0.204 0.000 2.208 21 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 21 I C 0.992 176.940 176.117 -0.282 0.000 1.097 21 I CA 1.821 62.934 61.300 -0.311 0.000 1.363 21 I CB -0.224 37.463 38.000 -0.523 0.000 1.051 21 I HN 0.578 nan 8.210 nan 0.000 0.413 22 Y N -0.363 119.926 120.300 -0.019 0.000 2.395 22 Y HA -0.000 4.550 4.550 -0.000 0.000 0.293 22 Y C 2.743 178.637 175.900 -0.010 0.000 1.123 22 Y CA 1.045 59.135 58.100 -0.017 0.000 1.227 22 Y CB -1.075 37.376 38.460 -0.015 0.000 1.012 22 Y HN 0.084 nan 8.280 nan 0.000 0.552 23 S N -0.348 115.417 115.700 0.107 0.000 2.406 23 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 23 S C 2.191 176.824 174.600 0.056 0.000 1.020 23 S CA 0.613 58.849 58.200 0.060 0.000 0.965 23 S CB -0.071 63.142 63.200 0.022 0.000 0.798 23 S HN 0.265 nan 8.310 nan 0.000 0.488 24 R N 1.663 122.179 120.500 0.027 0.000 2.062 24 R HA 0.075 4.415 4.340 -0.000 0.000 0.231 24 R C 2.079 178.399 176.300 0.034 0.000 1.136 24 R CA 1.299 57.410 56.100 0.018 0.000 0.948 24 R CB -1.006 29.282 30.300 -0.019 0.000 0.845 24 R HN 0.401 nan 8.270 nan 0.000 0.430 25 L N 0.959 122.201 121.223 0.032 0.000 2.131 25 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 25 L C 2.473 179.389 176.870 0.077 0.000 1.092 25 L CA 0.584 55.447 54.840 0.038 0.000 0.759 25 L CB -0.480 41.595 42.059 0.027 0.000 0.903 25 L HN 0.170 nan 8.230 nan 0.000 0.435 26 L N 0.303 121.591 121.223 0.108 0.000 2.201 26 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 26 L C 2.422 179.394 176.870 0.170 0.000 1.105 26 L CA 1.677 56.607 54.840 0.150 0.000 0.775 26 L CB -0.583 41.572 42.059 0.159 0.000 0.913 26 L HN 0.105 nan 8.230 nan 0.000 0.440 27 K N -0.706 119.774 120.400 0.133 0.000 2.211 27 K HA -0.143 4.177 4.320 -0.000 0.000 0.203 27 K C 0.590 177.239 176.600 0.081 0.000 1.050 27 K CA 1.436 57.795 56.287 0.120 0.000 0.945 27 K CB 0.009 32.562 32.500 0.087 0.000 0.732 27 K HN 0.334 nan 8.250 nan 0.000 0.451 28 D N 0.303 120.747 120.400 0.072 0.000 2.336 28 D HA 0.097 4.737 4.640 -0.000 0.000 0.228 28 D C -0.611 175.734 176.300 0.074 0.000 1.120 28 D CA 0.070 54.105 54.000 0.058 0.000 0.839 28 D CB 0.241 41.068 40.800 0.045 0.000 0.932 28 D HN 0.101 nan 8.370 nan 0.000 0.509 29 R N -0.178 120.375 120.500 0.088 0.000 3.525 29 R HA -0.182 4.158 4.340 -0.000 0.000 0.276 29 R C -0.608 175.767 176.300 0.125 0.000 1.116 29 R CA 0.416 56.574 56.100 0.096 0.000 0.745 29 R CB -2.122 28.215 30.300 0.062 0.000 1.185 29 R HN 0.353 nan 8.270 nan 0.000 0.454 30 I N 0.599 121.247 120.570 0.129 0.000 2.378 30 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 30 I C 0.275 176.477 176.117 0.142 0.000 0.992 30 I CA -1.024 60.366 61.300 0.150 0.000 1.154 30 I CB 2.038 40.075 38.000 0.061 0.000 1.315 30 I HN -0.214 nan 8.210 nan 0.000 0.448 31 V N 7.192 127.216 119.914 0.184 0.000 2.540 31 V HA 0.418 4.538 4.120 -0.000 0.000 0.302 31 V C -0.549 175.637 176.094 0.154 0.000 1.035 31 V CA -0.635 61.749 62.300 0.141 0.000 0.873 31 V CB 2.123 34.025 31.823 0.132 0.000 0.992 31 V HN 0.359 nan 8.190 nan 0.000 0.428 32 L N 5.524 126.788 121.223 0.069 0.000 2.298 32 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 32 L C -0.489 176.389 176.870 0.013 0.000 1.013 32 L CA -0.228 54.646 54.840 0.057 0.000 0.824 32 L CB 1.422 43.478 42.059 -0.005 0.000 1.221 32 L HN 0.560 nan 8.230 nan 0.000 0.418 33 L N 3.514 124.773 121.223 0.060 0.000 2.287 33 L HA 0.566 4.906 4.340 -0.000 0.000 0.280 33 L C 0.035 176.925 176.870 0.033 0.000 1.055 33 L CA 0.379 55.240 54.840 0.036 0.000 0.863 33 L CB 0.735 42.830 42.059 0.059 0.000 1.245 33 L HN 0.555 nan 8.230 nan 0.000 0.432 34 S N 3.569 119.269 115.700 -0.001 0.000 2.549 34 S HA 0.898 5.368 4.470 -0.000 0.000 0.297 34 S C 0.307 174.910 174.600 0.005 0.000 1.115 34 S CA 0.335 58.540 58.200 0.008 0.000 1.059 34 S CB 0.850 64.044 63.200 -0.010 0.000 1.046 34 S HN 1.633 nan 8.310 nan 0.000 0.506 35 G N 3.055 111.865 108.800 0.017 0.000 2.698 35 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.233 35 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.233 35 G C -0.551 174.361 174.900 0.018 0.000 1.352 35 G CA -0.135 44.975 45.100 0.017 0.000 0.879 35 G HN 0.897 nan 8.290 nan 0.000 0.567 36 E N -0.807 119.403 120.200 0.018 0.000 2.437 36 E HA 0.271 4.621 4.350 -0.000 0.000 0.263 36 E C 0.505 177.116 176.600 0.018 0.000 1.030 36 E CA 0.362 56.774 56.400 0.019 0.000 0.934 36 E CB 0.371 30.081 29.700 0.018 0.000 0.943 36 E HN 0.425 nan 8.360 nan 0.000 0.444 37 I N 3.545 124.128 120.570 0.022 0.000 2.336 37 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 37 I C -0.119 176.009 176.117 0.018 0.000 0.991 37 I CA -0.419 60.895 61.300 0.023 0.000 1.227 37 I CB 0.874 38.894 38.000 0.032 0.000 1.366 37 I HN 0.596 nan 8.210 nan 0.000 0.466 38 N N 2.680 121.390 118.700 0.016 0.000 3.344 38 N HA 0.268 5.008 4.740 -0.000 0.000 0.296 38 N C -0.180 175.338 175.510 0.014 0.000 1.571 38 N CA -0.724 52.334 53.050 0.012 0.000 0.844 38 N CB 0.414 38.907 38.487 0.009 0.000 1.718 38 N HN 0.199 nan 8.380 nan 0.000 0.589 39 D N -0.156 120.250 120.400 0.010 0.000 2.117 39 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 39 D C 1.323 177.629 176.300 0.011 0.000 0.987 39 D CA 1.480 55.487 54.000 0.011 0.000 0.829 39 D CB -0.339 40.466 40.800 0.008 0.000 0.961 39 D HN 0.481 nan 8.370 nan 0.000 0.460 40 S N 0.073 115.777 115.700 0.007 0.000 2.351 40 S HA -0.131 4.339 4.470 -0.000 0.000 0.220 40 S C 2.357 176.960 174.600 0.004 0.000 1.035 40 S CA 0.928 59.131 58.200 0.004 0.000 1.031 40 S CB -0.413 62.788 63.200 0.001 0.000 0.928 40 S HN 0.073 nan 8.310 nan 0.000 0.433 41 V N 2.001 121.917 119.914 0.004 0.000 2.332 41 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 41 V C 2.581 178.685 176.094 0.016 0.000 1.055 41 V CA 1.798 64.100 62.300 0.003 0.000 1.038 41 V CB -1.204 30.622 31.823 0.005 0.000 0.651 41 V HN 0.557 nan 8.190 nan 0.000 0.450 42 A N -1.109 121.725 122.820 0.024 0.000 1.930 42 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 42 A C 2.529 180.134 177.584 0.035 0.000 1.175 42 A CA 2.022 54.081 52.037 0.037 0.000 0.627 42 A CB -0.650 18.373 19.000 0.039 0.000 0.815 42 A HN 0.465 nan 8.150 nan 0.000 0.443 43 S N -0.699 115.016 115.700 0.025 0.000 2.383 43 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 43 S C 2.360 176.975 174.600 0.024 0.000 1.026 43 S CA 1.792 60.007 58.200 0.025 0.000 0.981 43 S CB -0.377 62.833 63.200 0.016 0.000 0.818 43 S HN 0.679 nan 8.310 nan 0.000 0.472 44 S N 0.816 116.524 115.700 0.015 0.000 2.355 44 S HA -0.028 4.442 4.470 -0.000 0.000 0.222 44 S C 1.869 176.482 174.600 0.022 0.000 1.031 44 S CA 1.129 59.333 58.200 0.007 0.000 0.993 44 S CB -0.441 62.751 63.200 -0.013 0.000 0.859 44 S HN 0.487 nan 8.310 nan 0.000 0.453 45 I N 1.693 122.282 120.570 0.031 0.000 2.226 45 I HA -0.082 4.088 4.170 -0.000 0.000 0.245 45 I C 2.481 178.641 176.117 0.071 0.000 1.100 45 I CA 0.956 62.286 61.300 0.050 0.000 1.374 45 I CB -1.556 36.477 38.000 0.055 0.000 1.057 45 I HN 0.218 nan 8.210 nan 0.000 0.413 46 V N 1.448 121.404 119.914 0.069 0.000 2.295 46 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 46 V C 2.848 178.997 176.094 0.092 0.000 1.049 46 V CA 1.853 64.203 62.300 0.084 0.000 1.024 46 V CB -1.083 30.785 31.823 0.074 0.000 0.648 46 V HN 0.459 nan 8.190 nan 0.000 0.447 47 A N -0.897 121.968 122.820 0.076 0.000 1.933 47 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 47 A C 2.167 179.822 177.584 0.117 0.000 1.175 47 A CA 1.972 54.058 52.037 0.081 0.000 0.628 47 A CB -0.457 18.569 19.000 0.043 0.000 0.814 47 A HN 0.650 nan 8.150 nan 0.000 0.444 48 Q N -0.536 119.329 119.800 0.107 0.000 2.079 48 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 48 Q C 2.057 178.183 176.000 0.210 0.000 0.974 48 Q CA 1.320 57.220 55.803 0.162 0.000 0.840 48 Q CB -0.305 28.501 28.738 0.113 0.000 0.898 48 Q HN 0.681 nan 8.270 nan 0.000 0.430 49 L N 0.301 121.611 121.223 0.145 0.000 2.093 49 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 49 L C 2.254 179.186 176.870 0.103 0.000 1.085 49 L CA 0.860 55.771 54.840 0.118 0.000 0.755 49 L CB -0.361 41.759 42.059 0.102 0.000 0.904 49 L HN 0.245 nan 8.230 nan 0.000 0.435 50 L N -1.347 119.950 121.223 0.124 0.000 2.027 50 L HA -0.234 4.106 4.340 -0.000 0.000 0.206 50 L C 2.579 179.515 176.870 0.110 0.000 1.074 50 L CA 1.205 56.105 54.840 0.101 0.000 0.745 50 L CB -0.631 41.500 42.059 0.120 0.000 0.898 50 L HN 0.172 nan 8.230 nan 0.000 0.433 51 F N 0.922 120.886 119.950 0.023 0.000 2.095 51 F HA -0.254 4.272 4.527 0.000 0.000 0.298 51 F C 2.202 178.011 175.800 0.016 0.000 1.104 51 F CA 1.616 59.627 58.000 0.019 0.000 1.232 51 F CB -0.337 38.677 39.000 0.024 0.000 0.987 51 F HN -0.126 nan 8.300 nan 0.000 0.475 52 L N 0.074 121.225 121.223 -0.120 0.000 2.131 52 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 52 L C 2.555 179.310 176.870 -0.193 0.000 1.092 52 L CA 1.806 56.510 54.840 -0.227 0.000 0.759 52 L CB -0.749 41.303 42.059 -0.011 0.000 0.903 52 L HN 0.334 nan 8.230 nan 0.000 0.435 53 E N 0.433 120.565 120.200 -0.115 0.000 2.046 53 E HA -0.208 4.142 4.350 -0.000 0.000 0.190 53 E C 2.229 178.750 176.600 -0.132 0.000 0.982 53 E CA 1.046 57.383 56.400 -0.104 0.000 0.800 53 E CB 0.029 29.678 29.700 -0.084 0.000 0.756 53 E HN 0.423 nan 8.360 nan 0.000 0.449 54 A N 0.915 123.650 122.820 -0.141 0.000 1.972 54 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 54 A C 1.992 179.464 177.584 -0.186 0.000 1.169 54 A CA 1.779 53.738 52.037 -0.129 0.000 0.635 54 A CB -0.510 18.442 19.000 -0.079 0.000 0.810 54 A HN 0.313 nan 8.150 nan 0.000 0.446 55 E N -0.012 119.993 120.200 -0.324 0.000 2.028 55 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 55 E C -0.009 176.479 176.600 -0.187 0.000 0.988 55 E CA 1.450 57.648 56.400 -0.336 0.000 0.799 55 E CB 0.130 29.504 29.700 -0.543 0.000 0.755 55 E HN 0.427 nan 8.360 nan 0.000 0.447 56 D N -1.741 118.563 120.400 -0.160 0.000 2.318 56 D HA 0.074 4.714 4.640 -0.000 0.000 0.233 56 D C -2.349 173.901 176.300 -0.084 0.000 1.348 56 D CA -1.317 52.623 54.000 -0.100 0.000 0.983 56 D CB 1.395 42.148 40.800 -0.079 0.000 1.416 56 D HN -0.025 nan 8.370 nan 0.000 0.558 57 P HA -0.045 nan 4.420 nan 0.000 0.236 57 P C 0.630 177.899 177.300 -0.051 0.000 1.172 57 P CA 0.615 63.674 63.100 -0.069 0.000 0.759 57 P CB 0.755 32.411 31.700 -0.073 0.000 0.843 58 E N -0.277 119.897 120.200 -0.043 0.000 2.290 58 E HA 0.059 4.409 4.350 -0.000 0.000 0.197 58 E C 0.554 177.142 176.600 -0.020 0.000 0.948 58 E CA 0.497 56.880 56.400 -0.029 0.000 0.895 58 E CB 0.030 29.715 29.700 -0.026 0.000 0.865 58 E HN 0.267 nan 8.360 nan 0.000 0.486 59 K N 2.449 122.837 120.400 -0.021 0.000 2.298 59 K HA 0.148 4.468 4.320 -0.000 0.000 0.280 59 K C -0.051 176.551 176.600 0.003 0.000 1.032 59 K CA -0.325 55.957 56.287 -0.007 0.000 0.958 59 K CB 0.390 32.884 32.500 -0.009 0.000 0.978 59 K HN -0.104 nan 8.250 nan 0.000 0.472 60 D N 1.383 121.794 120.400 0.018 0.000 2.419 60 D HA 0.099 4.739 4.640 -0.000 0.000 0.236 60 D C 0.212 176.539 176.300 0.045 0.000 1.165 60 D CA 0.286 54.306 54.000 0.033 0.000 0.882 60 D CB 0.546 41.376 40.800 0.049 0.000 1.201 60 D HN 0.297 nan 8.370 nan 0.000 0.443 61 I N 0.334 120.937 120.570 0.055 0.000 2.465 61 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 61 I C 0.571 176.748 176.117 0.099 0.000 1.014 61 I CA -0.772 60.574 61.300 0.076 0.000 1.093 61 I CB 2.144 40.185 38.000 0.068 0.000 1.267 61 I HN 0.246 nan 8.210 nan 0.000 0.431 62 G N 6.426 115.315 108.800 0.147 0.000 2.377 62 G HA2 0.511 4.471 3.960 -0.000 0.000 0.316 62 G HA3 0.511 4.471 3.960 -0.000 0.000 0.316 62 G C -1.140 173.902 174.900 0.237 0.000 1.115 62 G CA -0.315 44.891 45.100 0.176 0.000 0.952 62 G HN 0.385 nan 8.290 nan 0.000 0.441 63 L N 3.779 125.077 121.223 0.124 0.000 2.283 63 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 63 L C -1.139 175.799 176.870 0.114 0.000 1.033 63 L CA -1.287 53.647 54.840 0.156 0.000 0.848 63 L CB 0.067 42.182 42.059 0.094 0.000 1.226 63 L HN 0.448 nan 8.230 nan 0.000 0.429 64 Y N 5.574 125.913 120.300 0.065 0.000 2.336 64 Y HA 0.449 4.999 4.550 -0.000 0.000 0.335 64 Y C 0.271 176.201 175.900 0.050 0.000 1.046 64 Y CA -0.237 57.901 58.100 0.063 0.000 1.198 64 Y CB 0.760 39.257 38.460 0.063 0.000 1.182 64 Y HN 0.406 nan 8.280 nan 0.000 0.502 65 I N 3.799 124.454 120.570 0.141 0.000 2.389 65 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 65 I C -0.507 175.664 176.117 0.089 0.000 0.999 65 I CA -0.683 60.676 61.300 0.098 0.000 1.129 65 I CB 1.536 39.570 38.000 0.057 0.000 1.288 65 I HN 0.549 nan 8.210 nan 0.000 0.444 66 N N 4.420 123.167 118.700 0.080 0.000 2.707 66 N HA 0.279 5.019 4.740 -0.000 0.000 0.249 66 N C -1.590 173.950 175.510 0.049 0.000 1.299 66 N CA -0.130 52.960 53.050 0.066 0.000 0.769 66 N CB 1.253 39.785 38.487 0.075 0.000 1.236 66 N HN 0.553 nan 8.380 nan 0.000 0.524 67 S N 2.027 117.751 115.700 0.041 0.000 2.546 67 S HA 0.648 5.118 4.470 -0.000 0.000 0.274 67 S C -2.429 172.185 174.600 0.024 0.000 1.121 67 S CA -1.319 56.901 58.200 0.033 0.000 0.887 67 S CB 1.701 64.922 63.200 0.035 0.000 1.094 67 S HN 0.344 nan 8.310 nan 0.000 0.474 68 P HA 0.323 nan 4.420 nan 0.000 0.261 68 P C 0.745 178.046 177.300 0.001 0.000 1.268 68 P CA 0.601 63.711 63.100 0.016 0.000 0.833 68 P CB 0.051 31.770 31.700 0.031 0.000 1.231 69 G N -1.136 107.670 108.800 0.009 0.000 2.396 69 G HA2 0.325 4.285 3.960 -0.000 0.000 0.254 69 G HA3 0.325 4.285 3.960 -0.000 0.000 0.254 69 G C -0.373 174.541 174.900 0.024 0.000 1.248 69 G CA -0.328 44.779 45.100 0.011 0.000 1.033 69 G HN 0.565 nan 8.290 nan 0.000 0.502 70 G N -2.783 106.032 108.800 0.026 0.000 2.351 70 G HA2 0.539 4.499 3.960 -0.000 0.000 0.279 70 G HA3 0.539 4.499 3.960 -0.000 0.000 0.279 70 G C -0.467 174.439 174.900 0.010 0.000 1.297 70 G CA 0.578 45.691 45.100 0.021 0.000 0.886 70 G HN 1.894 nan 8.290 nan 0.000 0.493 71 V N 1.889 121.806 119.914 0.005 0.000 2.557 71 V HA 0.087 4.207 4.120 -0.000 0.000 0.301 71 V C 2.040 178.121 176.094 -0.022 0.000 1.026 71 V CA 0.599 62.895 62.300 -0.006 0.000 1.137 71 V CB 0.403 32.224 31.823 -0.002 0.000 0.917 71 V HN 0.605 nan 8.190 nan 0.000 0.484 72 I N 3.988 124.531 120.570 -0.045 0.000 2.127 72 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 72 I C 2.646 178.723 176.117 -0.067 0.000 1.075 72 I CA 2.088 63.335 61.300 -0.089 0.000 1.334 72 I CB -0.526 37.410 38.000 -0.107 0.000 1.040 72 I HN 0.941 nan 8.210 nan 0.000 0.405 73 T N -1.928 112.604 114.554 -0.037 0.000 2.788 73 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 73 T C 1.970 176.675 174.700 0.008 0.000 1.044 73 T CA 1.608 63.700 62.100 -0.014 0.000 1.139 73 T CB -0.604 68.258 68.868 -0.010 0.000 0.867 73 T HN 0.231 nan 8.240 nan 0.000 0.454 74 S N 1.716 117.420 115.700 0.007 0.000 2.359 74 S HA 0.010 4.480 4.470 -0.000 0.000 0.224 74 S C 2.474 177.103 174.600 0.048 0.000 1.035 74 S CA 1.238 59.453 58.200 0.024 0.000 1.018 74 S CB -1.225 61.986 63.200 0.019 0.000 0.876 74 S HN 0.775 nan 8.310 nan 0.000 0.448 75 G N 1.619 110.445 108.800 0.043 0.000 2.418 75 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.217 75 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.217 75 G C 1.336 176.341 174.900 0.174 0.000 1.158 75 G CA 0.551 45.707 45.100 0.092 0.000 0.771 75 G HN 0.427 nan 8.290 nan 0.000 0.545 76 L N 0.873 122.172 121.223 0.126 0.000 2.079 76 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 76 L C 3.118 180.113 176.870 0.209 0.000 1.081 76 L CA 1.260 56.248 54.840 0.247 0.000 0.752 76 L CB -0.441 41.700 42.059 0.137 0.000 0.896 76 L HN 0.393 nan 8.230 nan 0.000 0.433 77 S N 0.450 116.219 115.700 0.115 0.000 2.374 77 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 77 S C 1.922 176.581 174.600 0.097 0.000 1.037 77 S CA 1.401 59.645 58.200 0.072 0.000 1.024 77 S CB -0.203 63.026 63.200 0.050 0.000 0.861 77 S HN 0.354 nan 8.310 nan 0.000 0.456 78 I N 0.007 120.662 120.570 0.142 0.000 2.286 78 I HA -0.070 4.100 4.170 -0.000 0.000 0.245 78 I C 2.350 178.591 176.117 0.207 0.000 1.104 78 I CA 1.290 62.681 61.300 0.153 0.000 1.397 78 I CB -0.584 37.506 38.000 0.150 0.000 1.072 78 I HN 0.391 nan 8.210 nan 0.000 0.417 79 Y N 2.293 122.670 120.300 0.128 0.000 2.128 79 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 79 Y C 2.137 178.092 175.900 0.091 0.000 1.154 79 Y CA 1.618 59.793 58.100 0.124 0.000 1.149 79 Y CB -0.662 37.950 38.460 0.254 0.000 0.976 79 Y HN 0.185 nan 8.280 nan 0.000 0.505 80 D N -0.798 119.511 120.400 -0.151 0.000 2.144 80 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 80 D C 2.095 178.360 176.300 -0.059 0.000 0.978 80 D CA 1.844 55.681 54.000 -0.272 0.000 0.833 80 D CB -0.277 40.396 40.800 -0.212 0.000 0.961 80 D HN 0.405 nan 8.370 nan 0.000 0.470 81 T N 0.805 115.384 114.554 0.042 0.000 2.777 81 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 81 T C 2.124 176.907 174.700 0.137 0.000 1.040 81 T CA 0.790 62.980 62.100 0.150 0.000 1.141 81 T CB -0.111 68.839 68.868 0.138 0.000 0.868 81 T HN 0.142 nan 8.240 nan 0.000 0.444 82 M N 1.353 121.011 119.600 0.097 0.000 2.202 82 M HA -0.088 4.392 4.480 -0.000 0.000 0.262 82 M C 1.535 177.870 176.300 0.058 0.000 1.063 82 M CA 1.238 56.588 55.300 0.084 0.000 1.097 82 M CB -0.257 32.409 32.600 0.109 0.000 1.382 82 M HN 0.127 nan 8.290 nan 0.000 0.413 83 N N -1.147 117.571 118.700 0.031 0.000 2.280 83 N HA 0.032 4.772 4.740 -0.000 0.000 0.192 83 N C 0.971 176.534 175.510 0.089 0.000 1.109 83 N CA 0.444 53.503 53.050 0.015 0.000 0.855 83 N CB 0.288 38.729 38.487 -0.076 0.000 0.974 83 N HN 0.256 nan 8.380 nan 0.000 0.482 84 F N 2.107 122.021 119.950 -0.061 0.000 2.656 84 F HA 0.312 4.839 4.527 0.000 0.000 0.291 84 F C 0.834 176.619 175.800 -0.025 0.000 1.122 84 F CA -0.456 57.517 58.000 -0.045 0.000 1.427 84 F CB 0.146 39.120 39.000 -0.043 0.000 1.125 84 F HN -0.188 nan 8.300 nan 0.000 0.583 85 I N -1.618 118.899 120.570 -0.088 0.000 2.797 85 I HA 0.364 4.534 4.170 -0.000 0.000 0.310 85 I C 1.275 177.321 176.117 -0.118 0.000 0.990 85 I CA -0.795 60.397 61.300 -0.179 0.000 1.228 85 I CB 1.198 39.153 38.000 -0.076 0.000 1.406 85 I HN -0.138 nan 8.210 nan 0.000 0.534 86 R N 0.945 121.372 120.500 -0.122 0.000 2.093 86 R HA 0.167 4.507 4.340 -0.000 0.000 0.224 86 R C -1.576 174.695 176.300 -0.048 0.000 1.101 86 R CA 0.170 56.221 56.100 -0.081 0.000 0.979 86 R CB -1.436 28.813 30.300 -0.085 0.000 0.877 86 R HN 0.538 nan 8.270 nan 0.000 0.441 87 P HA -0.029 nan 4.420 nan 0.000 0.267 87 P C -0.923 176.373 177.300 -0.007 0.000 1.200 87 P CA 0.324 63.411 63.100 -0.022 0.000 0.772 87 P CB 0.424 32.112 31.700 -0.020 0.000 0.855 88 D N 0.949 121.350 120.400 0.000 0.000 2.351 88 D HA 0.150 4.790 4.640 -0.000 0.000 0.251 88 D C -0.491 175.819 176.300 0.017 0.000 1.137 88 D CA 0.192 54.195 54.000 0.006 0.000 0.879 88 D CB 0.417 41.221 40.800 0.007 0.000 1.181 88 D HN -0.082 nan 8.370 nan 0.000 0.448 89 V N 2.661 122.586 119.914 0.018 0.000 2.318 89 V HA 0.199 4.319 4.120 -0.000 0.000 0.271 89 V C 0.486 176.589 176.094 0.014 0.000 1.030 89 V CA -0.658 61.660 62.300 0.030 0.000 0.844 89 V CB 1.167 33.015 31.823 0.041 0.000 1.015 89 V HN 0.470 nan 8.190 nan 0.000 0.460 90 S N 4.436 120.153 115.700 0.028 0.000 2.537 90 S HA 0.586 5.056 4.470 -0.000 0.000 0.275 90 S C 0.239 174.838 174.600 -0.002 0.000 1.272 90 S CA -0.305 57.906 58.200 0.018 0.000 1.050 90 S CB 0.810 64.076 63.200 0.109 0.000 0.961 90 S HN 0.949 nan 8.310 nan 0.000 0.496 91 T N 2.347 116.873 114.554 -0.046 0.000 2.829 91 T HA 0.731 5.081 4.350 -0.000 0.000 0.280 91 T C -0.795 173.868 174.700 -0.061 0.000 0.999 91 T CA -0.755 61.310 62.100 -0.058 0.000 0.983 91 T CB 0.826 69.661 68.868 -0.054 0.000 0.968 91 T HN 0.377 nan 8.240 nan 0.000 0.446 92 I N 1.993 122.477 120.570 -0.143 0.000 2.447 92 I HA 0.394 4.564 4.170 -0.000 0.000 0.287 92 I C -0.010 176.065 176.117 -0.069 0.000 1.023 92 I CA -0.742 60.472 61.300 -0.144 0.000 1.083 92 I CB 1.679 39.384 38.000 -0.492 0.000 1.245 92 I HN 0.906 nan 8.210 nan 0.000 0.434 93 C N 8.650 127.950 119.300 -0.000 0.000 2.303 93 C HA 0.748 5.208 4.460 -0.000 0.000 0.341 93 C C 0.194 175.219 174.990 0.059 0.000 1.244 93 C CA -0.551 58.485 59.018 0.030 0.000 1.765 93 C CB -1.379 26.373 27.740 0.020 0.000 2.379 93 C HN 0.713 nan 8.230 nan 0.000 0.530 94 I N 5.391 126.016 120.570 0.091 0.000 2.436 94 I HA 0.756 4.926 4.170 -0.000 0.000 0.289 94 I C 0.578 176.749 176.117 0.090 0.000 1.010 94 I CA 0.303 61.669 61.300 0.110 0.000 1.098 94 I CB 1.406 39.508 38.000 0.170 0.000 1.266 94 I HN 0.916 nan 8.210 nan 0.000 0.434 95 G N 5.554 114.403 108.800 0.081 0.000 5.347 95 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.299 95 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.299 95 G C -0.071 174.865 174.900 0.060 0.000 1.492 95 G CA 0.615 45.757 45.100 0.069 0.000 0.991 95 G HN 1.232 nan 8.290 nan 0.000 0.749 96 Q N -0.900 118.933 119.800 0.054 0.000 2.472 96 Q HA 0.714 5.054 4.340 -0.000 0.000 0.281 96 Q C -1.098 174.922 176.000 0.033 0.000 0.997 96 Q CA -0.331 55.500 55.803 0.045 0.000 0.828 96 Q CB 1.780 30.551 28.738 0.054 0.000 1.443 96 Q HN 2.000 nan 8.270 nan 0.000 0.390 97 A N 1.142 123.970 122.820 0.014 0.000 2.605 97 A HA 0.815 5.135 4.320 -0.000 0.000 0.293 97 A C -1.035 176.528 177.584 -0.034 0.000 1.216 97 A CA -0.030 52.008 52.037 0.001 0.000 0.742 97 A CB 0.896 19.896 19.000 0.001 0.000 1.170 97 A HN 0.894 nan 8.150 nan 0.000 0.443 98 A N 1.957 124.748 122.820 -0.049 0.000 2.342 98 A HA 0.933 5.253 4.320 -0.000 0.000 0.323 98 A C 0.875 178.367 177.584 -0.154 0.000 1.125 98 A CA 0.404 52.361 52.037 -0.134 0.000 0.785 98 A CB 0.585 19.511 19.000 -0.123 0.000 1.221 98 A HN 2.799 nan 8.150 nan 0.000 0.463 99 A N 1.973 124.643 122.820 -0.250 0.000 5.295 99 A HA -0.271 4.049 4.320 -0.000 0.000 0.313 99 A C 1.633 179.204 177.584 -0.022 0.000 1.912 99 A CA 1.803 53.715 52.037 -0.208 0.000 0.714 99 A CB -1.683 17.147 19.000 -0.283 0.000 1.319 99 A HN 1.259 nan 8.150 nan 0.000 0.375 100 M N 0.311 119.912 119.600 0.000 0.000 2.260 100 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 100 M C 2.205 178.573 176.300 0.113 0.000 1.066 100 M CA 2.267 57.595 55.300 0.047 0.000 1.082 100 M CB -2.134 30.468 32.600 0.003 0.000 1.388 100 M HN 0.988 nan 8.290 nan 0.000 0.419 101 G N -0.736 108.095 108.800 0.052 0.000 2.408 101 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.217 101 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.217 101 G C 1.616 176.545 174.900 0.049 0.000 1.150 101 G CA 0.965 46.095 45.100 0.050 0.000 0.776 101 G HN 0.554 nan 8.290 nan 0.000 0.542 102 A N 0.264 123.104 122.820 0.033 0.000 1.929 102 A HA 0.179 4.499 4.320 -0.000 0.000 0.216 102 A C 2.091 179.704 177.584 0.048 0.000 1.176 102 A CA 1.267 53.315 52.037 0.019 0.000 0.628 102 A CB -0.478 18.516 19.000 -0.010 0.000 0.816 102 A HN 0.357 nan 8.150 nan 0.000 0.444 103 F N 0.903 120.816 119.950 -0.062 0.000 2.069 103 F HA -0.203 4.324 4.527 0.000 0.000 0.298 103 F C 1.920 177.657 175.800 -0.105 0.000 1.113 103 F CA 2.005 59.951 58.000 -0.089 0.000 1.214 103 F CB -0.347 38.598 39.000 -0.093 0.000 0.978 103 F HN 0.147 nan 8.300 nan 0.000 0.474 104 L N -0.279 120.983 121.223 0.066 0.000 2.046 104 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 104 L C 2.461 179.279 176.870 -0.086 0.000 1.077 104 L CA 1.158 55.986 54.840 -0.020 0.000 0.747 104 L CB -0.893 41.230 42.059 0.106 0.000 0.896 104 L HN 0.322 nan 8.230 nan 0.000 0.432 105 L N -0.030 121.160 121.223 -0.055 0.000 2.127 105 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 105 L C 2.659 179.460 176.870 -0.116 0.000 1.089 105 L CA 2.162 56.964 54.840 -0.064 0.000 0.757 105 L CB -0.457 41.580 42.059 -0.037 0.000 0.899 105 L HN 0.345 nan 8.230 nan 0.000 0.434 106 S N -2.790 112.811 115.700 -0.165 0.000 2.496 106 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 106 S C 1.816 176.266 174.600 -0.250 0.000 0.996 106 S CA 0.594 58.678 58.200 -0.193 0.000 0.927 106 S CB -1.306 61.779 63.200 -0.191 0.000 0.774 106 S HN 0.522 nan 8.310 nan 0.000 0.524 107 C N 2.403 121.513 119.300 -0.317 0.000 2.539 107 C HA 0.375 4.835 4.460 -0.000 0.000 0.271 107 C C 1.851 176.785 174.990 -0.093 0.000 1.412 107 C CA -0.727 58.136 59.018 -0.258 0.000 1.729 107 C CB -1.993 25.562 27.740 -0.309 0.000 1.739 107 C HN 0.728 nan 8.230 nan 0.000 0.570 108 G N 0.630 109.364 108.800 -0.109 0.000 2.720 108 G HA2 0.390 4.349 3.960 -0.000 0.000 0.237 108 G HA3 0.390 4.349 3.960 -0.000 0.000 0.237 108 G C 0.245 175.094 174.900 -0.085 0.000 1.239 108 G CA 0.264 45.312 45.100 -0.086 0.000 0.847 108 G HN 0.653 nan 8.290 nan 0.000 0.593 109 A N 0.518 123.293 122.820 -0.074 0.000 2.445 109 A HA 0.434 4.754 4.320 -0.000 0.000 0.242 109 A C 0.950 178.473 177.584 -0.102 0.000 1.075 109 A CA -0.157 51.841 52.037 -0.065 0.000 0.777 109 A CB 0.061 19.037 19.000 -0.039 0.000 1.013 109 A HN 0.904 nan 8.150 nan 0.000 0.493 110 K N 1.763 122.117 120.400 -0.076 0.000 2.401 110 K HA 0.175 4.495 4.320 -0.000 0.000 0.267 110 K C 0.909 177.447 176.600 -0.104 0.000 1.140 110 K CA 0.616 56.854 56.287 -0.081 0.000 1.199 110 K CB -0.918 31.552 32.500 -0.050 0.000 0.822 110 K HN 1.916 nan 8.250 nan 0.000 0.488 111 G N 3.074 111.785 108.800 -0.147 0.000 2.184 111 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 111 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 111 G C 0.272 174.980 174.900 -0.320 0.000 0.975 111 G CA 0.656 45.652 45.100 -0.174 0.000 0.642 111 G HN 0.681 nan 8.290 nan 0.000 0.536 112 K N -0.123 120.044 120.400 -0.388 0.000 2.618 112 K HA 0.247 4.567 4.320 -0.000 0.000 0.207 112 K C 0.579 176.662 176.600 -0.862 0.000 1.058 112 K CA -0.377 55.554 56.287 -0.593 0.000 1.086 112 K CB 0.669 33.085 32.500 -0.140 0.000 0.827 112 K HN 0.248 nan 8.250 nan 0.000 0.481 113 R N 0.970 120.965 120.500 -0.841 0.000 2.215 113 R HA 0.337 4.677 4.340 -0.000 0.000 0.337 113 R C -0.824 175.086 176.300 -0.650 0.000 1.010 113 R CA -0.310 55.459 56.100 -0.551 0.000 0.871 113 R CB 0.407 30.527 30.300 -0.299 0.000 1.134 113 R HN -0.064 nan 8.270 nan 0.000 0.477 114 F N -0.135 119.768 119.950 -0.079 0.000 2.613 114 F HA 0.634 5.161 4.527 -0.000 0.000 0.342 114 F C 0.580 176.335 175.800 -0.075 0.000 1.066 114 F CA -1.017 56.938 58.000 -0.075 0.000 1.002 114 F CB 1.916 40.863 39.000 -0.089 0.000 1.319 114 F HN 0.252 nan 8.300 nan 0.000 0.495 115 S N 0.369 116.171 115.700 0.170 0.000 2.535 115 S HA 0.594 5.064 4.470 -0.000 0.000 0.272 115 S C -1.308 173.319 174.600 0.046 0.000 1.149 115 S CA -0.737 57.505 58.200 0.070 0.000 0.888 115 S CB 0.670 63.890 63.200 0.033 0.000 1.110 115 S HN 0.587 nan 8.310 nan 0.000 0.463 116 L N 5.137 126.379 121.223 0.032 0.000 2.452 116 L HA 0.347 4.687 4.340 -0.000 0.000 0.267 116 L C -0.910 175.936 176.870 -0.041 0.000 1.188 116 L CA -1.783 53.065 54.840 0.014 0.000 0.821 116 L CB 0.497 42.587 42.059 0.052 0.000 1.102 116 L HN 0.607 nan 8.230 nan 0.000 0.470 117 P HA -0.220 nan 4.420 nan 0.000 0.217 117 P C 0.656 177.667 177.300 -0.481 0.000 1.148 117 P CA 1.712 64.618 63.100 -0.324 0.000 0.834 117 P CB 0.057 31.494 31.700 -0.438 0.000 0.783 118 H N -1.337 117.744 119.070 0.017 0.000 2.469 118 H HA 0.355 4.911 4.556 -0.000 0.000 0.286 118 H C 0.449 175.785 175.328 0.014 0.000 1.106 118 H CA -0.237 55.818 56.048 0.012 0.000 1.055 118 H CB 0.199 29.967 29.762 0.010 0.000 1.618 118 H HN 0.103 nan 8.280 nan 0.000 0.559 119 S N 1.611 117.348 115.700 0.061 0.000 2.617 119 S HA 0.358 4.828 4.470 -0.000 0.000 0.269 119 S C 0.847 175.469 174.600 0.037 0.000 1.292 119 S CA -0.728 57.505 58.200 0.055 0.000 1.010 119 S CB 1.467 64.691 63.200 0.040 0.000 0.944 119 S HN 0.580 nan 8.310 nan 0.000 0.536 120 R N 0.532 121.056 120.500 0.040 0.000 2.637 120 R HA 0.653 4.993 4.340 -0.000 0.000 0.291 120 R C -1.361 174.950 176.300 0.018 0.000 0.963 120 R CA -0.716 55.407 56.100 0.037 0.000 0.901 120 R CB 0.642 30.988 30.300 0.077 0.000 1.160 120 R HN 0.378 nan 8.270 nan 0.000 0.457 121 I N 3.864 124.418 120.570 -0.027 0.000 2.474 121 I HA 0.485 4.655 4.170 -0.000 0.000 0.294 121 I C -0.248 175.765 176.117 -0.173 0.000 1.005 121 I CA -0.957 60.296 61.300 -0.079 0.000 1.113 121 I CB 1.592 39.542 38.000 -0.083 0.000 1.289 121 I HN 0.771 nan 8.210 nan 0.000 0.436 122 M N 7.839 127.302 119.600 -0.228 0.000 2.378 122 M HA 0.581 5.061 4.480 -0.000 0.000 0.289 122 M C -1.769 174.347 176.300 -0.307 0.000 1.136 122 M CA -0.502 54.544 55.300 -0.424 0.000 0.917 122 M CB 2.911 35.047 32.600 -0.774 0.000 1.669 122 M HN 0.608 nan 8.290 nan 0.000 0.461 123 I N 1.858 122.301 120.570 -0.212 0.000 2.730 123 I HA 0.770 4.940 4.170 -0.000 0.000 0.298 123 I C -1.181 174.939 176.117 0.004 0.000 1.089 123 I CA -0.589 60.664 61.300 -0.078 0.000 1.041 123 I CB 2.576 40.627 38.000 0.084 0.000 1.235 123 I HN 0.916 nan 8.210 nan 0.000 0.423 124 H N 2.043 121.105 119.070 -0.014 0.000 2.967 124 H HA 0.345 4.901 4.556 -0.000 0.000 0.318 124 H C -1.752 173.564 175.328 -0.020 0.000 1.375 124 H CA -1.207 54.831 56.048 -0.018 0.000 1.132 124 H CB 1.355 31.094 29.762 -0.037 0.000 1.848 124 H HN 0.822 nan 8.280 nan 0.000 0.524 125 Q N 0.711 120.542 119.800 0.052 0.000 2.443 125 Q HA 0.405 4.745 4.340 -0.000 0.000 0.232 125 Q C -2.511 173.399 176.000 -0.149 0.000 1.026 125 Q CA -1.695 54.086 55.803 -0.037 0.000 0.924 125 Q CB 0.304 29.007 28.738 -0.059 0.000 1.256 125 Q HN 0.341 nan 8.270 nan 0.000 0.519 126 P HA 0.062 nan 4.420 nan 0.000 0.269 126 P C -1.178 176.037 177.300 -0.142 0.000 1.215 126 P CA 0.091 63.130 63.100 -0.102 0.000 0.780 126 P CB 0.442 32.100 31.700 -0.069 0.000 0.898 127 L N 1.257 122.409 121.223 -0.118 0.000 2.354 127 L HA 0.895 5.235 4.340 -0.000 0.000 0.269 127 L C 0.753 177.589 176.870 -0.056 0.000 1.005 127 L CA -0.063 54.716 54.840 -0.101 0.000 0.819 127 L CB 2.280 44.275 42.059 -0.107 0.000 1.311 127 L HN 0.595 nan 8.230 nan 0.000 0.423 128 G N 0.051 108.824 108.800 -0.045 0.000 2.428 128 G HA2 0.647 4.607 3.960 -0.000 0.000 0.305 128 G HA3 0.647 4.607 3.960 -0.000 0.000 0.305 128 G C -1.616 173.269 174.900 -0.025 0.000 1.260 128 G CA -0.002 45.080 45.100 -0.031 0.000 0.853 128 G HN 0.851 nan 8.290 nan 0.000 0.480 129 G N -1.611 107.177 108.800 -0.020 0.000 2.718 129 G HA2 0.905 4.865 3.960 -0.000 0.000 0.295 129 G HA3 0.905 4.865 3.960 -0.000 0.000 0.295 129 G C -1.111 173.780 174.900 -0.014 0.000 1.421 129 G CA 0.492 45.582 45.100 -0.016 0.000 0.902 129 G HN 1.892 nan 8.290 nan 0.000 0.501 130 A N 0.608 123.421 122.820 -0.013 0.000 2.520 130 A HA 0.910 5.230 4.320 -0.000 0.000 0.298 130 A C -0.745 176.833 177.584 -0.009 0.000 1.051 130 A CA -0.536 51.495 52.037 -0.011 0.000 0.690 130 A CB 1.978 20.971 19.000 -0.012 0.000 1.281 130 A HN 0.692 nan 8.150 nan 0.000 0.402 131 Q N -0.135 119.660 119.800 -0.008 0.000 2.534 131 Q HA 0.680 5.020 4.340 -0.000 0.000 0.290 131 Q C -0.022 175.975 176.000 -0.006 0.000 0.991 131 Q CA -0.202 55.597 55.803 -0.007 0.000 0.783 131 Q CB 2.720 31.454 28.738 -0.006 0.000 1.470 131 Q HN 2.301 nan 8.270 nan 0.000 0.406 132 G N 0.491 109.287 108.800 -0.005 0.000 2.337 132 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.197 132 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.197 132 G C -1.182 173.715 174.900 -0.005 0.000 1.238 132 G CA -0.911 44.186 45.100 -0.005 0.000 1.119 132 G HN 0.469 nan 8.290 nan 0.000 0.514 133 Q N 0.080 119.877 119.800 -0.005 0.000 2.454 133 Q HA 0.476 4.816 4.340 -0.000 0.000 0.247 133 Q C 1.831 177.828 176.000 -0.005 0.000 1.028 133 Q CA 0.178 55.978 55.803 -0.004 0.000 0.910 133 Q CB 1.059 29.794 28.738 -0.004 0.000 1.276 133 Q HN 1.209 nan 8.270 nan 0.000 0.489 134 A N 1.562 124.379 122.820 -0.005 0.000 1.917 134 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 134 A C 2.140 179.721 177.584 -0.006 0.000 1.182 134 A CA 2.179 54.213 52.037 -0.005 0.000 0.633 134 A CB -0.539 18.458 19.000 -0.005 0.000 0.819 134 A HN 0.716 nan 8.150 nan 0.000 0.448 135 S N 0.027 115.723 115.700 -0.005 0.000 2.382 135 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 135 S C 1.535 176.131 174.600 -0.006 0.000 1.027 135 S CA 1.386 59.583 58.200 -0.005 0.000 0.991 135 S CB -0.373 62.825 63.200 -0.005 0.000 0.823 135 S HN 0.650 nan 8.310 nan 0.000 0.469 136 D N 1.243 121.640 120.400 -0.006 0.000 2.137 136 D HA 0.051 4.691 4.640 -0.000 0.000 0.202 136 D C 1.907 178.202 176.300 -0.008 0.000 0.970 136 D CA 0.715 54.711 54.000 -0.007 0.000 0.837 136 D CB -0.288 40.508 40.800 -0.006 0.000 0.981 136 D HN 0.356 nan 8.370 nan 0.000 0.475 137 I N 1.404 121.969 120.570 -0.008 0.000 2.208 137 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 137 I C 2.591 178.702 176.117 -0.010 0.000 1.097 137 I CA 1.119 62.413 61.300 -0.009 0.000 1.363 137 I CB -0.220 37.775 38.000 -0.008 0.000 1.051 137 I HN 0.016 nan 8.210 nan 0.000 0.413 138 E N 1.652 121.847 120.200 -0.009 0.000 2.051 138 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 138 E C 2.352 178.947 176.600 -0.009 0.000 0.991 138 E CA 1.367 57.762 56.400 -0.009 0.000 0.799 138 E CB -0.047 29.649 29.700 -0.008 0.000 0.748 138 E HN 0.460 nan 8.360 nan 0.000 0.449 139 I N 0.836 121.401 120.570 -0.009 0.000 2.226 139 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 139 I C 2.409 178.520 176.117 -0.010 0.000 1.100 139 I CA 1.029 62.324 61.300 -0.009 0.000 1.374 139 I CB -0.156 37.840 38.000 -0.008 0.000 1.057 139 I HN 0.238 nan 8.210 nan 0.000 0.413 140 I N -0.411 120.152 120.570 -0.011 0.000 2.202 140 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 140 I C 2.776 178.884 176.117 -0.015 0.000 1.091 140 I CA 1.337 62.629 61.300 -0.013 0.000 1.368 140 I CB -0.402 37.590 38.000 -0.013 0.000 1.058 140 I HN 0.202 nan 8.210 nan 0.000 0.410 141 S N 1.229 116.920 115.700 -0.015 0.000 2.374 141 S HA -0.234 4.236 4.470 -0.000 0.000 0.227 141 S C 1.901 176.491 174.600 -0.016 0.000 1.037 141 S CA 2.023 60.213 58.200 -0.016 0.000 1.024 141 S CB -0.334 62.857 63.200 -0.015 0.000 0.861 141 S HN 0.401 nan 8.310 nan 0.000 0.456 142 N N 1.089 119.781 118.700 -0.014 0.000 2.142 142 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 142 N C 1.745 177.247 175.510 -0.014 0.000 1.023 142 N CA 1.442 54.484 53.050 -0.013 0.000 0.852 142 N CB -0.690 37.791 38.487 -0.010 0.000 0.998 142 N HN 0.574 nan 8.380 nan 0.000 0.424 143 E N 1.066 121.257 120.200 -0.015 0.000 2.153 143 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 143 E C 1.842 178.430 176.600 -0.021 0.000 0.988 143 E CA 0.779 57.169 56.400 -0.016 0.000 0.811 143 E CB -0.244 29.447 29.700 -0.015 0.000 0.746 143 E HN 0.390 nan 8.360 nan 0.000 0.466 144 I N -0.069 120.487 120.570 -0.023 0.000 2.286 144 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 144 I C 2.162 178.261 176.117 -0.030 0.000 1.104 144 I CA 0.649 61.931 61.300 -0.029 0.000 1.397 144 I CB -0.219 37.763 38.000 -0.031 0.000 1.072 144 I HN 0.130 nan 8.210 nan 0.000 0.417 145 L N 0.374 121.582 121.223 -0.024 0.000 2.131 145 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 145 L C 2.763 179.622 176.870 -0.019 0.000 1.092 145 L CA 1.132 55.959 54.840 -0.022 0.000 0.759 145 L CB -0.570 41.478 42.059 -0.018 0.000 0.903 145 L HN 0.231 nan 8.230 nan 0.000 0.435 146 R N 0.691 121.180 120.500 -0.017 0.000 2.073 146 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 146 R C 2.337 178.627 176.300 -0.017 0.000 1.134 146 R CA 1.398 57.490 56.100 -0.013 0.000 0.952 146 R CB -0.200 30.093 30.300 -0.011 0.000 0.850 146 R HN 0.301 nan 8.270 nan 0.000 0.433 147 L N 0.867 122.073 121.223 -0.028 0.000 2.083 147 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 147 L C 2.721 179.560 176.870 -0.052 0.000 1.083 147 L CA 1.507 56.321 54.840 -0.044 0.000 0.752 147 L CB -0.476 41.550 42.059 -0.056 0.000 0.899 147 L HN 0.290 nan 8.230 nan 0.000 0.433 148 K N 0.456 120.832 120.400 -0.041 0.000 2.057 148 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 148 K C 2.041 178.630 176.600 -0.018 0.000 1.049 148 K CA 1.515 57.781 56.287 -0.035 0.000 0.931 148 K CB -0.276 32.206 32.500 -0.031 0.000 0.714 148 K HN 0.279 nan 8.250 nan 0.000 0.440 149 G N 2.009 110.802 108.800 -0.011 0.000 2.394 149 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 149 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 149 G C 1.443 176.351 174.900 0.014 0.000 1.165 149 G CA 0.379 45.480 45.100 0.002 0.000 0.784 149 G HN 0.268 nan 8.290 nan 0.000 0.535 150 L N 0.226 121.456 121.223 0.011 0.000 2.012 150 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 150 L C 2.697 179.601 176.870 0.056 0.000 1.073 150 L CA 1.939 56.799 54.840 0.034 0.000 0.748 150 L CB -0.568 41.505 42.059 0.024 0.000 0.891 150 L HN 0.273 nan 8.230 nan 0.000 0.431 151 M N -0.490 119.113 119.600 0.005 0.000 2.156 151 M HA -0.184 4.296 4.480 -0.000 0.000 0.264 151 M C 1.890 178.259 176.300 0.115 0.000 1.067 151 M CA 1.335 56.651 55.300 0.027 0.000 1.131 151 M CB -0.433 32.068 32.600 -0.164 0.000 1.368 151 M HN 0.307 nan 8.290 nan 0.000 0.416 152 N N 0.083 118.819 118.700 0.060 0.000 2.084 152 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 152 N C 1.821 177.368 175.510 0.061 0.000 1.030 152 N CA 1.617 54.704 53.050 0.061 0.000 0.849 152 N CB -0.570 37.936 38.487 0.031 0.000 1.012 152 N HN 0.235 nan 8.380 nan 0.000 0.423 153 S N 0.752 116.485 115.700 0.054 0.000 2.370 153 S HA -0.014 4.456 4.470 -0.000 0.000 0.226 153 S C 2.014 176.646 174.600 0.053 0.000 1.033 153 S CA 0.724 58.952 58.200 0.045 0.000 1.011 153 S CB -0.219 63.008 63.200 0.045 0.000 0.852 153 S HN 0.240 nan 8.310 nan 0.000 0.457 154 I N 0.974 121.601 120.570 0.095 0.000 2.315 154 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 154 I C 2.161 178.269 176.117 -0.016 0.000 1.117 154 I CA 0.841 62.176 61.300 0.059 0.000 1.404 154 I CB -0.274 37.798 38.000 0.120 0.000 1.071 154 I HN 0.302 nan 8.210 nan 0.000 0.419 155 L N 0.410 121.666 121.223 0.055 0.000 2.093 155 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 155 L C 2.850 179.711 176.870 -0.015 0.000 1.085 155 L CA 1.230 56.083 54.840 0.023 0.000 0.755 155 L CB -0.645 41.482 42.059 0.113 0.000 0.904 155 L HN 0.239 nan 8.230 nan 0.000 0.435 156 A N -0.441 122.375 122.820 -0.007 0.000 1.858 156 A HA -0.298 4.022 4.320 -0.000 0.000 0.216 156 A C 2.252 179.805 177.584 -0.053 0.000 1.190 156 A CA 1.920 53.934 52.037 -0.038 0.000 0.617 156 A CB -0.638 18.348 19.000 -0.023 0.000 0.827 156 A HN 0.475 nan 8.150 nan 0.000 0.443 157 Q N -0.405 119.374 119.800 -0.036 0.000 2.061 157 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 157 Q C 1.605 177.569 176.000 -0.061 0.000 0.984 157 Q CA 1.909 57.690 55.803 -0.037 0.000 0.846 157 Q CB -0.177 28.553 28.738 -0.014 0.000 0.902 157 Q HN 0.658 nan 8.270 nan 0.000 0.421 158 N N -0.132 118.516 118.700 -0.087 0.000 2.331 158 N HA -0.101 4.639 4.740 -0.000 0.000 0.180 158 N C 1.721 177.172 175.510 -0.099 0.000 1.019 158 N CA 1.491 54.474 53.050 -0.110 0.000 0.881 158 N CB -0.053 38.328 38.487 -0.177 0.000 0.972 158 N HN 0.364 nan 8.380 nan 0.000 0.435 159 S N -1.740 113.901 115.700 -0.099 0.000 2.483 159 S HA 0.302 4.772 4.470 -0.000 0.000 0.221 159 S C 1.494 176.009 174.600 -0.142 0.000 1.030 159 S CA 0.594 58.721 58.200 -0.122 0.000 0.925 159 S CB 0.516 63.615 63.200 -0.169 0.000 0.795 159 S HN 0.344 nan 8.310 nan 0.000 0.511 160 G N 0.763 109.490 108.800 -0.122 0.000 2.175 160 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.244 160 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.244 160 G C -0.124 174.697 174.900 -0.133 0.000 0.982 160 G CA -0.034 45.001 45.100 -0.108 0.000 0.641 160 G HN 0.504 nan 8.290 nan 0.000 0.527 161 Q N 0.899 120.591 119.800 -0.181 0.000 2.260 161 Q HA 0.573 4.913 4.340 -0.000 0.000 0.238 161 Q C 0.923 176.855 176.000 -0.113 0.000 0.948 161 Q CA 0.326 56.011 55.803 -0.197 0.000 0.895 161 Q CB 1.506 30.046 28.738 -0.330 0.000 1.218 161 Q HN 0.779 nan 8.270 nan 0.000 0.470 162 S N 0.496 116.144 115.700 -0.087 0.000 2.593 162 S HA 0.138 4.608 4.470 -0.000 0.000 0.269 162 S C 1.213 175.787 174.600 -0.042 0.000 1.334 162 S CA -0.690 57.478 58.200 -0.053 0.000 1.015 162 S CB 0.524 63.700 63.200 -0.041 0.000 0.912 162 S HN 0.710 nan 8.310 nan 0.000 0.541 163 L N 1.179 122.387 121.223 -0.027 0.000 2.012 163 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 163 L C 2.860 179.721 176.870 -0.015 0.000 1.073 163 L CA 2.504 57.335 54.840 -0.014 0.000 0.748 163 L CB -0.767 41.288 42.059 -0.008 0.000 0.891 163 L HN 1.056 nan 8.230 nan 0.000 0.431 164 E N -0.777 119.412 120.200 -0.018 0.000 2.110 164 E HA -0.345 4.005 4.350 -0.000 0.000 0.193 164 E C 2.029 178.614 176.600 -0.024 0.000 0.988 164 E CA 1.280 57.669 56.400 -0.019 0.000 0.804 164 E CB -0.351 29.338 29.700 -0.018 0.000 0.745 164 E HN 0.438 nan 8.360 nan 0.000 0.458 165 Q N 1.017 120.800 119.800 -0.028 0.000 2.050 165 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 165 Q C 2.158 178.145 176.000 -0.021 0.000 0.980 165 Q CA 1.666 57.452 55.803 -0.030 0.000 0.840 165 Q CB -0.120 28.594 28.738 -0.040 0.000 0.898 165 Q HN 0.386 nan 8.270 nan 0.000 0.424 166 I N 0.470 121.037 120.570 -0.005 0.000 2.226 166 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 166 I C 2.169 178.284 176.117 -0.003 0.000 1.100 166 I CA 1.408 62.725 61.300 0.029 0.000 1.374 166 I CB -1.745 36.280 38.000 0.041 0.000 1.057 166 I HN 0.316 nan 8.210 nan 0.000 0.413 167 A N 0.576 123.388 122.820 -0.012 0.000 1.933 167 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 167 A C 2.432 179.992 177.584 -0.041 0.000 1.175 167 A CA 1.502 53.528 52.037 -0.019 0.000 0.628 167 A CB -0.450 18.540 19.000 -0.016 0.000 0.814 167 A HN 0.261 nan 8.150 nan 0.000 0.444 168 K N -0.033 120.334 120.400 -0.055 0.000 2.025 168 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 168 K C 1.066 177.581 176.600 -0.141 0.000 1.049 168 K CA 1.781 58.022 56.287 -0.077 0.000 0.933 168 K CB -0.376 32.083 32.500 -0.069 0.000 0.714 168 K HN 0.380 nan 8.250 nan 0.000 0.438 169 D N -0.060 120.208 120.400 -0.221 0.000 2.224 169 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 169 D C 1.551 177.652 176.300 -0.331 0.000 0.965 169 D CA 1.528 55.229 54.000 -0.498 0.000 0.852 169 D CB 0.013 40.313 40.800 -0.834 0.000 0.947 169 D HN 0.451 nan 8.370 nan 0.000 0.494 170 T N -2.192 112.289 114.554 -0.121 0.000 3.107 170 T HA -0.001 4.349 4.350 -0.000 0.000 0.249 170 T C 1.323 176.027 174.700 0.007 0.000 1.096 170 T CA 0.121 62.220 62.100 -0.001 0.000 1.012 170 T CB 0.357 69.256 68.868 0.051 0.000 0.977 170 T HN -0.175 nan 8.240 nan 0.000 0.527 171 D N 1.725 122.108 120.400 -0.029 0.000 2.158 171 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 171 D C 0.982 177.279 176.300 -0.005 0.000 0.995 171 D CA 1.230 55.217 54.000 -0.021 0.000 0.846 171 D CB 0.238 41.021 40.800 -0.028 0.000 0.941 171 D HN 0.452 nan 8.370 nan 0.000 0.456 172 R N -0.423 120.090 120.500 0.022 0.000 2.836 172 R HA 0.260 4.600 4.340 -0.000 0.000 0.269 172 R C -1.134 175.240 176.300 0.124 0.000 1.010 172 R CA -0.938 55.198 56.100 0.059 0.000 0.930 172 R CB 1.141 31.477 30.300 0.060 0.000 1.218 172 R HN -0.027 nan 8.270 nan 0.000 0.473 173 D N 1.307 121.806 120.400 0.164 0.000 2.648 173 D HA -0.107 4.532 4.640 -0.000 0.000 0.229 173 D C -0.839 175.558 176.300 0.162 0.000 1.119 173 D CA 1.210 55.298 54.000 0.146 0.000 0.850 173 D CB 0.190 41.106 40.800 0.194 0.000 1.169 173 D HN 0.167 nan 8.370 nan 0.000 0.489 174 F N 4.050 123.882 119.950 -0.196 0.000 2.552 174 F HA 0.256 4.783 4.527 -0.000 0.000 0.369 174 F C -1.413 174.223 175.800 -0.274 0.000 1.112 174 F CA -0.960 56.943 58.000 -0.162 0.000 1.129 174 F CB 0.084 38.991 39.000 -0.155 0.000 1.360 174 F HN 0.152 nan 8.300 nan 0.000 0.473 175 Y N 6.224 126.339 120.300 -0.309 0.000 2.299 175 Y HA 0.607 5.157 4.550 -0.000 0.000 0.326 175 Y C 0.501 176.097 175.900 -0.507 0.000 1.164 175 Y CA -0.398 57.502 58.100 -0.333 0.000 1.234 175 Y CB 1.295 39.654 38.460 -0.169 0.000 1.219 175 Y HN 0.568 nan 8.280 nan 0.000 0.497 176 M N 0.383 119.826 119.600 -0.263 0.000 2.569 176 M HA 0.647 5.127 4.480 -0.000 0.000 0.279 176 M C -0.894 175.331 176.300 -0.126 0.000 1.253 176 M CA -1.016 54.117 55.300 -0.278 0.000 0.867 176 M CB 2.086 34.411 32.600 -0.459 0.000 1.727 176 M HN 0.512 nan 8.290 nan 0.000 0.467 177 S N 1.210 116.855 115.700 -0.092 0.000 2.634 177 S HA 0.658 5.128 4.470 -0.000 0.000 0.261 177 S C 1.097 175.669 174.600 -0.046 0.000 1.271 177 S CA -0.105 58.067 58.200 -0.047 0.000 0.985 177 S CB 1.121 64.302 63.200 -0.033 0.000 0.968 177 S HN 0.973 nan 8.310 nan 0.000 0.568 178 A N 0.989 123.788 122.820 -0.034 0.000 1.877 178 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 178 A C 2.178 179.749 177.584 -0.022 0.000 1.186 178 A CA 1.860 53.880 52.037 -0.029 0.000 0.620 178 A CB -1.089 17.888 19.000 -0.038 0.000 0.822 178 A HN 0.947 nan 8.150 nan 0.000 0.443 179 K N -0.039 120.344 120.400 -0.027 0.000 2.009 179 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 179 K C 1.881 178.482 176.600 0.001 0.000 1.049 179 K CA 1.884 58.164 56.287 -0.013 0.000 0.929 179 K CB -0.268 32.222 32.500 -0.016 0.000 0.714 179 K HN 0.638 nan 8.250 nan 0.000 0.440 180 E N 0.008 120.201 120.200 -0.012 0.000 2.118 180 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 180 E C 1.972 178.587 176.600 0.025 0.000 0.992 180 E CA 1.016 57.414 56.400 -0.004 0.000 0.804 180 E CB -0.154 29.509 29.700 -0.063 0.000 0.741 180 E HN 0.461 nan 8.360 nan 0.000 0.458 181 A N 1.822 124.641 122.820 -0.003 0.000 1.972 181 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 181 A C 2.084 179.714 177.584 0.078 0.000 1.169 181 A CA 1.582 53.639 52.037 0.033 0.000 0.635 181 A CB -0.354 18.641 19.000 -0.008 0.000 0.810 181 A HN 0.096 nan 8.150 nan 0.000 0.446 182 K N -0.110 120.316 120.400 0.044 0.000 2.001 182 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 182 K C 1.851 178.482 176.600 0.052 0.000 1.048 182 K CA 1.608 57.915 56.287 0.033 0.000 0.932 182 K CB -0.227 32.285 32.500 0.019 0.000 0.715 182 K HN 0.552 nan 8.250 nan 0.000 0.437 183 E N -0.606 119.635 120.200 0.068 0.000 2.160 183 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 183 E C 1.761 178.434 176.600 0.123 0.000 0.991 183 E CA 1.227 57.674 56.400 0.078 0.000 0.810 183 E CB -0.135 29.614 29.700 0.081 0.000 0.742 183 E HN 0.358 nan 8.360 nan 0.000 0.466 184 Y N -0.209 120.104 120.300 0.021 0.000 2.439 184 Y HA -0.034 4.516 4.550 -0.000 0.000 0.292 184 Y C 1.590 177.501 175.900 0.019 0.000 1.130 184 Y CA 1.445 59.571 58.100 0.044 0.000 1.254 184 Y CB 0.438 38.946 38.460 0.079 0.000 1.000 184 Y HN 0.108 nan 8.280 nan 0.000 0.554 185 G N -0.938 107.895 108.800 0.056 0.000 2.179 185 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 185 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 185 G C 0.967 175.860 174.900 -0.012 0.000 0.990 185 G CA 0.327 45.409 45.100 -0.029 0.000 0.646 185 G HN 0.380 nan 8.290 nan 0.000 0.517 186 L N 0.429 121.691 121.223 0.066 0.000 2.156 186 L HA 0.315 4.655 4.340 -0.000 0.000 0.208 186 L C 1.776 178.626 176.870 -0.034 0.000 1.095 186 L CA 1.494 56.354 54.840 0.033 0.000 0.770 186 L CB -0.292 41.825 42.059 0.096 0.000 0.914 186 L HN 0.645 nan 8.230 nan 0.000 0.439 187 I N -5.822 114.728 120.570 -0.033 0.000 3.206 187 I HA 0.370 4.540 4.170 -0.000 0.000 0.313 187 I C -0.128 175.933 176.117 -0.093 0.000 1.103 187 I CA -0.813 60.437 61.300 -0.083 0.000 0.985 187 I CB 1.746 39.712 38.000 -0.057 0.000 1.240 187 I HN -0.226 nan 8.210 nan 0.000 0.464 188 D N 0.602 120.906 120.400 -0.160 0.000 2.431 188 D HA 0.137 4.777 4.640 -0.000 0.000 0.235 188 D C 0.130 176.396 176.300 -0.056 0.000 0.980 188 D CA 0.984 54.902 54.000 -0.137 0.000 0.912 188 D CB 0.808 41.468 40.800 -0.232 0.000 1.056 188 D HN 0.463 nan 8.370 nan 0.000 0.494 189 K N 0.352 120.745 120.400 -0.012 0.000 2.512 189 K HA 0.442 4.762 4.320 -0.000 0.000 0.263 189 K C -1.762 174.944 176.600 0.177 0.000 0.966 189 K CA -0.574 55.791 56.287 0.130 0.000 0.851 189 K CB 2.947 35.608 32.500 0.268 0.000 1.395 189 K HN -0.319 nan 8.250 nan 0.000 0.440 190 V N 4.275 124.256 119.914 0.112 0.000 2.334 190 V HA 0.283 4.403 4.120 -0.000 0.000 0.281 190 V C -0.010 176.110 176.094 0.043 0.000 1.016 190 V CA -0.770 61.572 62.300 0.069 0.000 0.832 190 V CB 1.181 33.011 31.823 0.012 0.000 0.999 190 V HN 0.665 nan 8.190 nan 0.000 0.439 191 L N 6.085 127.324 121.223 0.027 0.000 2.450 191 L HA 0.130 4.470 4.340 -0.000 0.000 0.256 191 L C 0.986 177.836 176.870 -0.033 0.000 1.374 191 L CA 0.362 55.179 54.840 -0.038 0.000 1.210 191 L CB -0.798 41.203 42.059 -0.096 0.000 1.394 191 L HN 0.705 nan 8.230 nan 0.000 0.438 192 Q N 0.000 119.783 119.800 -0.029 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 192 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481