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 2iep_1_A DATA FIRST_RESID 24 DATA SEQUENCE LPKAPVITTP LETVDALVEE VATFMcAVES YPQPEISWTR NKILIKLFDT DATA SEQUENCE RYSIRENGQL LTILSVEDSD DGIYccTANN GVGGAVEScG ALQVKMKPKI DATA SEQUENCE TRPPINVKII EGLKAVLPcT TMGNPKPSVS WIKGDSALRE NSRIAVLESG DATA SEQUENCE SLRIHNVQKE DAGQYRcVAK NSLGTAYSKL VKLEVEV 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.914 176.870 0.073 0.000 1.165 24 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 24 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 25 P HA 0.332 nan 4.420 nan 0.000 0.271 25 P C -1.222 176.152 177.300 0.122 0.000 1.220 25 P CA -0.301 62.919 63.100 0.199 0.000 0.768 25 P CB 0.870 32.642 31.700 0.120 0.000 0.848 26 K N 2.598 123.079 120.400 0.135 0.000 2.471 26 K HA 0.671 4.972 4.320 -0.032 0.000 0.252 26 K C -0.931 175.702 176.600 0.055 0.000 0.938 26 K CA -0.739 55.597 56.287 0.082 0.000 0.796 26 K CB 1.304 33.856 32.500 0.088 0.000 1.161 26 K HN 0.420 nan 8.250 nan 0.000 0.425 27 A N 5.579 128.417 122.820 0.030 0.000 2.498 27 A HA 0.337 4.638 4.320 -0.032 0.000 0.239 27 A C -2.062 175.527 177.584 0.009 0.000 1.068 27 A CA -0.763 51.281 52.037 0.011 0.000 0.766 27 A CB -0.633 18.370 19.000 0.004 0.000 1.003 27 A HN 0.687 nan 8.150 nan 0.000 0.497 28 P HA 0.228 nan 4.420 nan 0.000 0.268 28 P C -0.791 176.503 177.300 -0.011 0.000 1.204 28 P CA 0.159 63.254 63.100 -0.009 0.000 0.768 28 P CB 0.722 32.406 31.700 -0.027 0.000 0.842 29 V N 5.197 125.108 119.914 -0.006 0.000 2.531 29 V HA 0.309 4.409 4.120 -0.032 0.000 0.301 29 V C 0.514 176.601 176.094 -0.011 0.000 1.034 29 V CA -0.720 61.575 62.300 -0.008 0.000 0.865 29 V CB 1.868 33.691 31.823 0.000 0.000 0.995 29 V HN 0.381 nan 8.190 nan 0.000 0.424 30 I N 4.413 124.970 120.570 -0.021 0.000 2.363 30 I HA 0.137 4.287 4.170 -0.032 0.000 0.292 30 I C 1.669 177.784 176.117 -0.003 0.000 1.075 30 I CA 0.138 61.425 61.300 -0.021 0.000 1.333 30 I CB 1.490 39.463 38.000 -0.045 0.000 1.415 30 I HN 0.878 nan 8.210 nan 0.000 0.502 31 T N -0.037 114.522 114.554 0.009 0.000 3.043 31 T HA -0.026 4.305 4.350 -0.032 0.000 0.263 31 T C 0.867 175.580 174.700 0.022 0.000 1.094 31 T CA 0.432 62.541 62.100 0.015 0.000 1.127 31 T CB -0.213 68.666 68.868 0.019 0.000 0.905 31 T HN 0.601 nan 8.240 nan 0.000 0.490 32 T N 0.887 115.459 114.554 0.030 0.000 3.060 32 T HA 0.588 4.919 4.350 -0.032 0.000 0.367 32 T C -3.216 171.513 174.700 0.048 0.000 1.229 32 T CA -2.157 59.969 62.100 0.043 0.000 1.104 32 T CB 1.139 70.042 68.868 0.059 0.000 1.083 32 T HN -0.040 nan 8.240 nan 0.000 0.524 33 P HA 0.169 nan 4.420 nan 0.000 0.267 33 P C -0.107 177.242 177.300 0.081 0.000 1.200 33 P CA -0.694 62.431 63.100 0.041 0.000 0.772 33 P CB 0.407 32.126 31.700 0.032 0.000 0.855 34 L N 2.713 123.996 121.223 0.100 0.000 2.485 34 L HA 0.063 4.384 4.340 -0.032 0.000 0.275 34 L C 1.137 178.119 176.870 0.186 0.000 1.207 34 L CA 0.897 55.856 54.840 0.200 0.000 0.855 34 L CB -0.597 41.581 42.059 0.198 0.000 1.114 34 L HN 0.452 nan 8.230 nan 0.000 0.485 35 E N 0.362 120.700 120.200 0.230 0.000 2.405 35 E HA 0.419 4.749 4.350 -0.032 0.000 0.249 35 E C -0.694 176.028 176.600 0.204 0.000 1.028 35 E CA -0.880 55.613 56.400 0.155 0.000 0.897 35 E CB 0.871 30.619 29.700 0.081 0.000 1.262 35 E HN 0.454 nan 8.360 nan 0.000 0.442 36 T N 1.180 115.807 114.554 0.123 0.000 2.749 36 T HA 0.249 4.580 4.350 -0.032 0.000 0.295 36 T C -0.450 174.264 174.700 0.024 0.000 0.936 36 T CA -0.412 61.757 62.100 0.115 0.000 1.060 36 T CB 0.368 69.283 68.868 0.078 0.000 0.904 36 T HN 0.064 nan 8.240 nan 0.000 0.500 37 V N 4.848 124.741 119.914 -0.035 0.000 2.394 37 V HA 0.285 4.386 4.120 -0.032 0.000 0.282 37 V C 0.014 176.049 176.094 -0.099 0.000 1.031 37 V CA -0.935 61.251 62.300 -0.190 0.000 0.881 37 V CB 1.451 32.937 31.823 -0.562 0.000 0.982 37 V HN 0.802 nan 8.190 nan 0.000 0.451 38 D N 4.224 124.576 120.400 -0.080 0.000 2.232 38 D HA 0.681 5.302 4.640 -0.032 0.000 0.242 38 D C -0.098 176.160 176.300 -0.070 0.000 1.093 38 D CA 0.157 54.127 54.000 -0.050 0.000 0.845 38 D CB 2.182 42.963 40.800 -0.031 0.000 1.124 38 D HN 0.723 nan 8.370 nan 0.000 0.467 39 A N 2.700 125.487 122.820 -0.055 0.000 2.486 39 A HA 0.547 4.848 4.320 -0.032 0.000 0.300 39 A C -0.639 176.923 177.584 -0.037 0.000 1.048 39 A CA -0.682 51.319 52.037 -0.060 0.000 0.696 39 A CB 1.027 19.977 19.000 -0.082 0.000 1.278 39 A HN 0.509 nan 8.150 nan 0.000 0.405 40 L N 1.685 122.887 121.223 -0.036 0.000 2.395 40 L HA 0.295 4.615 4.340 -0.032 0.000 0.269 40 L C 0.342 177.196 176.870 -0.027 0.000 1.133 40 L CA -0.735 54.089 54.840 -0.027 0.000 0.812 40 L CB 1.212 43.255 42.059 -0.026 0.000 1.125 40 L HN 0.503 nan 8.230 nan 0.000 0.452 41 V N 2.914 122.816 119.914 -0.020 0.000 2.681 41 V HA -0.127 3.974 4.120 -0.032 0.000 0.306 41 V C 0.898 176.976 176.094 -0.026 0.000 1.077 41 V CA 0.992 63.280 62.300 -0.020 0.000 1.224 41 V CB 0.258 32.072 31.823 -0.015 0.000 0.879 41 V HN 1.014 nan 8.190 nan 0.000 0.494 42 E N 0.547 120.729 120.200 -0.031 0.000 4.223 42 E HA -0.180 4.151 4.350 -0.032 0.000 0.379 42 E C 0.435 177.011 176.600 -0.040 0.000 0.610 42 E CA 1.134 57.513 56.400 -0.035 0.000 1.397 42 E CB -0.636 29.047 29.700 -0.028 0.000 1.803 42 E HN 0.908 nan 8.360 nan 0.000 0.385 43 E N 0.508 120.682 120.200 -0.043 0.000 2.312 43 E HA 0.396 4.727 4.350 -0.032 0.000 0.259 43 E C -0.185 176.378 176.600 -0.061 0.000 1.122 43 E CA -0.432 55.938 56.400 -0.050 0.000 0.922 43 E CB 1.409 31.078 29.700 -0.051 0.000 1.109 43 E HN -0.129 nan 8.360 nan 0.000 0.442 44 V N 1.083 120.958 119.914 -0.066 0.000 2.546 44 V HA 0.482 4.583 4.120 -0.032 0.000 0.284 44 V C -0.132 175.902 176.094 -0.101 0.000 1.050 44 V CA -0.238 62.016 62.300 -0.076 0.000 0.981 44 V CB 1.030 32.814 31.823 -0.066 0.000 0.990 44 V HN 0.696 nan 8.190 nan 0.000 0.474 45 A N 3.568 126.314 122.820 -0.123 0.000 2.414 45 A HA 0.847 5.148 4.320 -0.032 0.000 0.306 45 A C -0.361 177.092 177.584 -0.220 0.000 1.054 45 A CA -0.517 51.402 52.037 -0.196 0.000 0.724 45 A CB 1.906 20.770 19.000 -0.227 0.000 1.267 45 A HN 0.692 nan 8.150 nan 0.000 0.418 46 T N 1.806 116.183 114.554 -0.295 0.000 2.881 46 T HA 0.592 4.923 4.350 -0.032 0.000 0.290 46 T C -1.145 173.338 174.700 -0.362 0.000 1.000 46 T CA 0.008 61.969 62.100 -0.231 0.000 0.978 46 T CB 0.438 69.231 68.868 -0.124 0.000 0.997 46 T HN 0.350 nan 8.240 nan 0.000 0.443 47 F N 2.722 122.609 119.950 -0.104 0.000 2.421 47 F HA 0.585 5.093 4.527 -0.032 0.000 0.337 47 F C 0.406 176.289 175.800 0.138 0.000 1.105 47 F CA -1.053 56.964 58.000 0.029 0.000 1.049 47 F CB 1.547 40.616 39.000 0.114 0.000 1.139 47 F HN 0.304 nan 8.300 nan 0.000 0.479 48 M N 5.248 125.057 119.600 0.349 0.000 2.114 48 M HA 0.410 4.870 4.480 -0.032 0.000 0.332 48 M C -1.405 175.074 176.300 0.298 0.000 1.014 48 M CA -0.256 55.209 55.300 0.275 0.000 0.956 48 M CB 0.976 33.661 32.600 0.142 0.000 1.551 48 M HN 0.735 nan 8.290 nan 0.000 0.427 49 c N 5.620 124.411 118.600 0.318 0.000 3.075 49 c HA 0.754 5.305 4.570 -0.032 0.000 0.262 49 c C 0.516 174.668 174.090 0.102 0.000 1.371 49 c CA -0.437 55.987 56.329 0.157 0.000 1.594 49 c CB -1.299 41.212 42.510 0.002 0.000 1.849 49 c HN 0.917 nan 8.230 nan 0.000 0.475 50 A N 2.639 125.513 122.820 0.089 0.000 2.440 50 A HA 0.605 4.906 4.320 -0.032 0.000 0.251 50 A C -0.318 177.287 177.584 0.036 0.000 1.089 50 A CA 0.141 52.218 52.037 0.067 0.000 0.779 50 A CB 0.441 19.478 19.000 0.061 0.000 1.022 50 A HN 0.751 nan 8.150 nan 0.000 0.492 51 V N 3.386 123.320 119.914 0.032 0.000 2.531 51 V HA 0.287 4.388 4.120 -0.032 0.000 0.301 51 V C -0.219 175.890 176.094 0.026 0.000 1.034 51 V CA -0.533 61.776 62.300 0.015 0.000 0.865 51 V CB 1.657 33.479 31.823 -0.001 0.000 0.995 51 V HN 0.999 nan 8.190 nan 0.000 0.424 52 E N 3.163 123.377 120.200 0.024 0.000 2.146 52 E HA 0.673 5.004 4.350 -0.032 0.000 0.282 52 E C -0.415 176.208 176.600 0.038 0.000 0.989 52 E CA -0.159 56.262 56.400 0.035 0.000 0.799 52 E CB 1.690 31.408 29.700 0.030 0.000 1.088 52 E HN 0.851 nan 8.360 nan 0.000 0.397 53 S N 2.728 118.464 115.700 0.059 0.000 2.587 53 S HA 0.449 4.900 4.470 -0.032 0.000 0.269 53 S C -1.717 172.967 174.600 0.140 0.000 1.154 53 S CA -0.905 57.336 58.200 0.068 0.000 0.824 53 S CB 1.064 64.278 63.200 0.023 0.000 1.118 53 S HN 0.476 nan 8.310 nan 0.000 0.462 54 Y N 2.001 122.301 120.300 -0.001 0.000 2.396 54 Y HA 0.637 5.168 4.550 -0.032 0.000 0.332 54 Y C -2.807 173.093 175.900 -0.000 0.000 1.034 54 Y CA -1.581 56.520 58.100 0.001 0.000 1.057 54 Y CB 2.397 40.858 38.460 0.002 0.000 1.220 54 Y HN 0.665 nan 8.280 nan 0.000 0.440 55 P HA 0.022 nan 4.420 nan 0.000 0.286 55 P C -0.916 176.188 177.300 -0.326 0.000 1.293 55 P CA -0.408 62.157 63.100 -0.892 0.000 0.770 55 P CB 0.693 31.958 31.700 -0.725 0.000 1.206 56 Q N 0.757 120.411 119.800 -0.243 0.000 2.398 56 Q HA -0.023 4.298 4.340 -0.032 0.000 0.329 56 Q C -1.841 174.113 176.000 -0.076 0.000 1.079 56 Q CA -0.650 55.098 55.803 -0.092 0.000 1.041 56 Q CB -0.229 28.472 28.738 -0.062 0.000 1.084 56 Q HN 0.254 nan 8.270 nan 0.000 0.386 57 P HA 0.175 nan 4.420 nan 0.000 0.278 57 P C -1.281 176.005 177.300 -0.023 0.000 1.266 57 P CA -0.254 62.824 63.100 -0.037 0.000 0.807 57 P CB 0.763 32.445 31.700 -0.029 0.000 1.094 58 E N 0.257 120.441 120.200 -0.025 0.000 2.134 58 E HA 0.438 4.769 4.350 -0.032 0.000 0.278 58 E C -0.566 176.021 176.600 -0.023 0.000 0.959 58 E CA -0.470 55.924 56.400 -0.010 0.000 0.783 58 E CB 0.743 30.437 29.700 -0.010 0.000 1.095 58 E HN 0.342 nan 8.360 nan 0.000 0.399 59 I N 2.941 123.510 120.570 -0.001 0.000 2.362 59 I HA 0.208 4.359 4.170 -0.032 0.000 0.289 59 I C -0.105 176.003 176.117 -0.015 0.000 0.994 59 I CA -0.391 60.880 61.300 -0.048 0.000 1.158 59 I CB 1.406 39.397 38.000 -0.015 0.000 1.315 59 I HN 0.424 nan 8.210 nan 0.000 0.451 60 S N 3.943 119.570 115.700 -0.122 0.000 2.607 60 S HA 0.718 5.169 4.470 -0.032 0.000 0.303 60 S C -1.432 173.049 174.600 -0.198 0.000 1.086 60 S CA -0.808 57.368 58.200 -0.039 0.000 0.995 60 S CB 1.563 64.747 63.200 -0.027 0.000 1.084 60 S HN 0.476 nan 8.310 nan 0.000 0.507 61 W N 0.465 121.704 121.300 -0.101 0.000 2.915 61 W HA 0.624 5.265 4.660 -0.032 0.000 0.337 61 W C -0.363 176.060 176.519 -0.159 0.000 1.102 61 W CA -0.381 56.888 57.345 -0.126 0.000 1.224 61 W CB 2.197 31.573 29.460 -0.139 0.000 1.416 61 W HN 0.924 nan 8.180 nan 0.000 0.503 62 T N -0.408 114.174 114.554 0.047 0.000 2.893 62 T HA 0.664 4.995 4.350 -0.032 0.000 0.291 62 T C -0.991 173.574 174.700 -0.224 0.000 1.028 62 T CA -1.160 60.892 62.100 -0.079 0.000 0.995 62 T CB 2.264 71.072 68.868 -0.100 0.000 1.051 62 T HN 0.519 nan 8.240 nan 0.000 0.470 63 R N 2.051 122.352 120.500 -0.332 0.000 2.343 63 R HA 0.329 4.650 4.340 -0.032 0.000 0.320 63 R C -0.425 175.681 176.300 -0.325 0.000 0.956 63 R CA -0.400 55.336 56.100 -0.606 0.000 0.836 63 R CB 0.269 30.178 30.300 -0.651 0.000 1.151 63 R HN 0.810 nan 8.270 nan 0.000 0.450 64 N N 3.973 122.503 118.700 -0.284 0.000 2.714 64 N HA -0.217 4.503 4.740 -0.032 0.000 0.252 64 N C -0.781 174.661 175.510 -0.114 0.000 1.014 64 N CA 1.652 54.613 53.050 -0.148 0.000 0.735 64 N CB -0.633 37.791 38.487 -0.105 0.000 0.924 64 N HN 0.906 nan 8.380 nan 0.000 0.540 65 K N -2.540 117.787 120.400 -0.122 0.000 3.349 65 K HA -0.216 4.085 4.320 -0.032 0.000 0.310 65 K C -0.094 176.459 176.600 -0.079 0.000 1.267 65 K CA 1.109 57.343 56.287 -0.090 0.000 0.920 65 K CB -1.158 31.302 32.500 -0.066 0.000 1.240 65 K HN 0.487 nan 8.250 nan 0.000 0.453 66 I N 1.531 122.045 120.570 -0.092 0.000 2.336 66 I HA 0.148 4.299 4.170 -0.032 0.000 0.292 66 I C 0.444 176.513 176.117 -0.079 0.000 0.991 66 I CA -1.087 60.169 61.300 -0.072 0.000 1.227 66 I CB 1.080 39.043 38.000 -0.062 0.000 1.366 66 I HN -0.028 nan 8.210 nan 0.000 0.466 67 L N 7.732 128.919 121.223 -0.059 0.000 2.540 67 L HA 0.097 4.418 4.340 -0.032 0.000 0.276 67 L C -0.223 176.597 176.870 -0.083 0.000 1.212 67 L CA 0.865 55.670 54.840 -0.057 0.000 0.893 67 L CB 0.072 42.109 42.059 -0.037 0.000 1.138 67 L HN 0.372 nan 8.230 nan 0.000 0.491 68 I N 5.992 126.498 120.570 -0.105 0.000 2.325 68 I HA 0.164 4.315 4.170 -0.032 0.000 0.291 68 I C 0.086 176.068 176.117 -0.226 0.000 1.019 68 I CA -0.670 60.504 61.300 -0.209 0.000 1.302 68 I CB 0.458 38.242 38.000 -0.362 0.000 1.401 68 I HN 0.435 nan 8.210 nan 0.000 0.485 69 K N 7.465 127.689 120.400 -0.293 0.000 2.349 69 K HA 0.196 4.497 4.320 -0.032 0.000 0.288 69 K C 0.689 176.981 176.600 -0.514 0.000 1.058 69 K CA -0.089 55.908 56.287 -0.483 0.000 0.953 69 K CB 1.178 33.180 32.500 -0.830 0.000 0.997 69 K HN 0.647 nan 8.250 nan 0.000 0.477 70 L N 2.442 123.475 121.223 -0.317 0.000 2.492 70 L HA -0.022 4.299 4.340 -0.032 0.000 0.223 70 L C 1.394 178.250 176.870 -0.023 0.000 1.132 70 L CA 0.602 55.360 54.840 -0.137 0.000 0.850 70 L CB -0.320 41.741 42.059 0.003 0.000 0.966 70 L HN 0.561 nan 8.230 nan 0.000 0.454 71 F N -2.209 117.763 119.950 0.036 0.000 2.732 71 F HA 0.256 4.765 4.527 -0.031 0.000 0.303 71 F C 0.727 176.571 175.800 0.074 0.000 1.110 71 F CA -1.026 57.003 58.000 0.048 0.000 1.355 71 F CB -0.644 38.376 39.000 0.034 0.000 1.081 71 F HN -0.122 nan 8.300 nan 0.000 0.565 72 D N 2.391 122.663 120.400 -0.212 0.000 2.401 72 D HA -0.042 4.578 4.640 -0.032 0.000 0.254 72 D C 1.449 177.819 176.300 0.117 0.000 1.192 72 D CA 0.672 54.665 54.000 -0.012 0.000 0.885 72 D CB 1.547 42.384 40.800 0.062 0.000 1.147 72 D HN 0.326 nan 8.370 nan 0.000 0.478 73 T N 1.689 116.285 114.554 0.070 0.000 3.098 73 T HA -0.051 4.280 4.350 -0.032 0.000 0.266 73 T C 1.571 176.244 174.700 -0.045 0.000 1.145 73 T CA 0.465 62.587 62.100 0.036 0.000 1.092 73 T CB -0.014 68.874 68.868 0.033 0.000 0.908 73 T HN 0.371 nan 8.240 nan 0.000 0.526 74 R N -0.156 120.257 120.500 -0.144 0.000 2.280 74 R HA 0.115 4.436 4.340 -0.032 0.000 0.207 74 R C -0.367 175.605 176.300 -0.547 0.000 1.043 74 R CA 0.570 56.439 56.100 -0.385 0.000 1.006 74 R CB -0.062 29.903 30.300 -0.558 0.000 0.885 74 R HN 0.512 nan 8.270 nan 0.000 0.467 75 Y N -1.216 119.052 120.300 -0.053 0.000 2.468 75 Y HA 0.251 4.781 4.550 -0.032 0.000 0.342 75 Y C 0.074 175.935 175.900 -0.064 0.000 1.021 75 Y CA -0.999 57.057 58.100 -0.075 0.000 1.079 75 Y CB 1.958 40.351 38.460 -0.111 0.000 1.226 75 Y HN -0.299 nan 8.280 nan 0.000 0.460 76 S N 3.906 119.653 115.700 0.078 0.000 2.448 76 S HA 0.583 5.034 4.470 -0.032 0.000 0.320 76 S C -1.053 173.554 174.600 0.011 0.000 1.071 76 S CA -0.595 57.626 58.200 0.036 0.000 1.113 76 S CB -0.353 62.852 63.200 0.008 0.000 0.972 76 S HN 0.454 nan 8.310 nan 0.000 0.465 77 I N 5.997 126.572 120.570 0.009 0.000 2.354 77 I HA 0.619 4.770 4.170 -0.032 0.000 0.292 77 I C 0.421 176.548 176.117 0.016 0.000 0.989 77 I CA -0.565 60.720 61.300 -0.025 0.000 1.188 77 I CB 1.150 39.127 38.000 -0.038 0.000 1.342 77 I HN 0.585 nan 8.210 nan 0.000 0.457 78 R N 3.418 123.933 120.500 0.025 0.000 2.831 78 R HA 0.340 4.660 4.340 -0.032 0.000 0.266 78 R C -0.378 175.960 176.300 0.063 0.000 1.051 78 R CA -0.910 55.215 56.100 0.041 0.000 0.943 78 R CB 1.042 31.359 30.300 0.029 0.000 1.228 78 R HN 0.528 nan 8.270 nan 0.000 0.467 79 E N 1.411 121.645 120.200 0.057 0.000 2.199 79 E HA -0.312 4.018 4.350 -0.032 0.000 0.208 79 E C -0.543 176.106 176.600 0.080 0.000 1.310 79 E CA 0.947 57.386 56.400 0.064 0.000 0.709 79 E CB -1.066 28.672 29.700 0.064 0.000 1.127 79 E HN 0.704 nan 8.360 nan 0.000 0.354 80 N N -1.294 117.451 118.700 0.075 0.000 2.741 80 N HA -0.269 4.452 4.740 -0.032 0.000 0.250 80 N C 0.633 176.214 175.510 0.119 0.000 1.115 80 N CA 2.452 55.550 53.050 0.080 0.000 0.724 80 N CB -1.133 37.391 38.487 0.062 0.000 1.090 80 N HN 0.882 nan 8.380 nan 0.000 0.558 81 G N -1.811 107.082 108.800 0.156 0.000 2.176 81 G HA2 -0.373 3.568 3.960 -0.032 0.000 0.253 81 G HA3 -0.373 3.568 3.960 -0.032 0.000 0.253 81 G C 0.664 175.821 174.900 0.429 0.000 0.979 81 G CA 0.649 45.921 45.100 0.288 0.000 0.641 81 G HN 0.570 nan 8.290 nan 0.000 0.530 82 Q N -0.664 119.296 119.800 0.268 0.000 2.230 82 Q HA 0.235 4.556 4.340 -0.032 0.000 0.202 82 Q C 1.018 177.217 176.000 0.331 0.000 0.963 82 Q CA 0.679 56.648 55.803 0.277 0.000 0.866 82 Q CB 0.175 29.007 28.738 0.156 0.000 0.931 82 Q HN 0.595 nan 8.270 nan 0.000 0.452 83 L N 1.306 122.659 121.223 0.215 0.000 2.305 83 L HA 0.457 4.778 4.340 -0.032 0.000 0.284 83 L C -0.956 175.887 176.870 -0.044 0.000 1.013 83 L CA -0.605 54.305 54.840 0.116 0.000 0.819 83 L CB 1.557 43.653 42.059 0.061 0.000 1.227 83 L HN 0.076 nan 8.230 nan 0.000 0.417 84 L N 3.213 124.293 121.223 -0.238 0.000 2.319 84 L HA 0.580 4.901 4.340 -0.032 0.000 0.281 84 L C -0.672 176.081 176.870 -0.195 0.000 1.005 84 L CA 0.123 54.678 54.840 -0.475 0.000 0.828 84 L CB 1.735 42.984 42.059 -1.349 0.000 1.227 84 L HN 0.495 nan 8.230 nan 0.000 0.415 85 T N 6.044 120.549 114.554 -0.082 0.000 2.792 85 T HA 0.526 4.857 4.350 -0.032 0.000 0.280 85 T C -0.168 174.554 174.700 0.037 0.000 0.990 85 T CA -0.230 61.850 62.100 -0.033 0.000 0.960 85 T CB 1.103 69.948 68.868 -0.039 0.000 0.939 85 T HN 0.379 nan 8.240 nan 0.000 0.439 86 I N 4.322 124.898 120.570 0.009 0.000 2.352 86 I HA 0.194 4.345 4.170 -0.032 0.000 0.290 86 I C 1.304 177.361 176.117 -0.100 0.000 1.036 86 I CA -0.309 60.956 61.300 -0.059 0.000 1.336 86 I CB 1.009 38.984 38.000 -0.041 0.000 1.407 86 I HN 0.600 nan 8.210 nan 0.000 0.497 87 L N 3.674 124.818 121.223 -0.131 0.000 2.109 87 L HA 0.006 4.326 4.340 -0.032 0.000 0.207 87 L C 1.040 177.856 176.870 -0.089 0.000 1.086 87 L CA 1.097 55.879 54.840 -0.096 0.000 0.760 87 L CB -0.209 41.796 42.059 -0.089 0.000 0.910 87 L HN 0.570 nan 8.230 nan 0.000 0.437 88 S N -0.405 115.231 115.700 -0.107 0.000 2.721 88 S HA 0.339 4.790 4.470 -0.032 0.000 0.264 88 S C -0.551 174.001 174.600 -0.081 0.000 1.161 88 S CA -0.564 57.587 58.200 -0.082 0.000 1.113 88 S CB 0.898 64.056 63.200 -0.070 0.000 1.079 88 S HN -0.130 nan 8.310 nan 0.000 0.479 89 V N 5.986 125.862 119.914 -0.064 0.000 2.599 89 V HA 0.197 4.298 4.120 -0.032 0.000 0.300 89 V C 0.475 176.551 176.094 -0.030 0.000 1.034 89 V CA 0.468 62.741 62.300 -0.044 0.000 1.115 89 V CB 0.389 32.190 31.823 -0.038 0.000 0.934 89 V HN 0.857 nan 8.190 nan 0.000 0.485 90 E N 2.221 122.412 120.200 -0.015 0.000 2.299 90 E HA 0.369 4.700 4.350 -0.032 0.000 0.265 90 E C 0.258 176.869 176.600 0.019 0.000 0.911 90 E CA -0.730 55.667 56.400 -0.005 0.000 0.789 90 E CB 1.604 31.296 29.700 -0.014 0.000 1.246 90 E HN 0.502 nan 8.360 nan 0.000 0.427 91 D N 1.136 121.546 120.400 0.016 0.000 2.203 91 D HA -0.229 4.391 4.640 -0.032 0.000 0.199 91 D C 1.655 177.981 176.300 0.044 0.000 0.997 91 D CA 2.242 56.258 54.000 0.027 0.000 0.863 91 D CB 0.061 40.872 40.800 0.017 0.000 0.928 91 D HN 0.454 nan 8.370 nan 0.000 0.458 92 S N -1.042 114.682 115.700 0.039 0.000 2.547 92 S HA -0.101 4.350 4.470 -0.032 0.000 0.235 92 S C 1.250 175.900 174.600 0.084 0.000 0.980 92 S CA 0.631 58.860 58.200 0.048 0.000 0.941 92 S CB 0.002 63.221 63.200 0.032 0.000 0.763 92 S HN 0.215 nan 8.310 nan 0.000 0.532 93 D N 1.685 122.153 120.400 0.113 0.000 2.355 93 D HA 0.051 4.672 4.640 -0.032 0.000 0.218 93 D C 0.247 176.726 176.300 0.298 0.000 1.004 93 D CA 0.359 54.489 54.000 0.217 0.000 0.880 93 D CB -0.290 40.619 40.800 0.182 0.000 0.911 93 D HN 0.509 nan 8.370 nan 0.000 0.528 94 D N 0.464 120.978 120.400 0.190 0.000 2.425 94 D HA 0.311 4.932 4.640 -0.032 0.000 0.247 94 D C 0.525 176.939 176.300 0.191 0.000 1.147 94 D CA 0.641 54.757 54.000 0.192 0.000 0.879 94 D CB 1.007 41.873 40.800 0.111 0.000 1.179 94 D HN 0.186 nan 8.370 nan 0.000 0.456 95 G N 2.333 111.282 108.800 0.249 0.000 2.356 95 G HA2 0.165 4.106 3.960 -0.032 0.000 0.288 95 G HA3 0.165 4.106 3.960 -0.032 0.000 0.288 95 G C -1.435 173.581 174.900 0.193 0.000 1.302 95 G CA -0.864 44.320 45.100 0.140 0.000 0.887 95 G HN 0.423 nan 8.290 nan 0.000 0.521 96 I N 0.772 121.358 120.570 0.026 0.000 2.342 96 I HA 0.471 4.622 4.170 -0.032 0.000 0.291 96 I C -0.618 175.414 176.117 -0.141 0.000 1.010 96 I CA -0.357 60.962 61.300 0.031 0.000 1.308 96 I CB 0.805 38.800 38.000 -0.008 0.000 1.400 96 I HN 0.401 nan 8.210 nan 0.000 0.488 97 Y N 4.603 124.808 120.300 -0.158 0.000 2.352 97 Y HA 0.554 5.084 4.550 -0.033 0.000 0.339 97 Y C -0.193 175.582 175.900 -0.208 0.000 0.992 97 Y CA -0.411 57.531 58.100 -0.264 0.000 1.100 97 Y CB 1.630 39.620 38.460 -0.783 0.000 1.192 97 Y HN 0.465 nan 8.280 nan 0.000 0.458 98 c N 2.812 121.373 118.600 -0.064 0.000 2.441 98 c HA 0.634 5.185 4.570 -0.032 0.000 0.318 98 c C -0.197 173.691 174.090 -0.336 0.000 1.222 98 c CA -1.394 54.840 56.329 -0.159 0.000 1.474 98 c CB -0.265 42.161 42.510 -0.141 0.000 2.125 98 c HN 1.022 nan 8.230 nan 0.000 0.479 99 c N 1.749 119.987 118.600 -0.603 0.000 2.376 99 c HA 0.926 5.477 4.570 -0.032 0.000 0.335 99 c C -0.101 173.672 174.090 -0.528 0.000 1.229 99 c CA -0.156 55.576 56.329 -0.994 0.000 1.867 99 c CB 0.353 41.899 42.510 -1.608 0.000 2.319 99 c HN 0.856 nan 8.230 nan 0.000 0.515 100 T N 2.509 116.794 114.554 -0.449 0.000 2.881 100 T HA 0.731 5.062 4.350 -0.032 0.000 0.290 100 T C -0.240 174.330 174.700 -0.216 0.000 1.000 100 T CA -0.009 61.935 62.100 -0.259 0.000 0.978 100 T CB 1.493 70.252 68.868 -0.181 0.000 0.997 100 T HN 1.252 nan 8.240 nan 0.000 0.443 101 A N 3.875 126.602 122.820 -0.156 0.000 2.318 101 A HA 0.790 5.091 4.320 -0.032 0.000 0.324 101 A C -0.344 177.195 177.584 -0.076 0.000 1.170 101 A CA -0.758 51.214 52.037 -0.109 0.000 0.810 101 A CB 0.639 19.584 19.000 -0.092 0.000 1.198 101 A HN 0.734 nan 8.150 nan 0.000 0.484 102 N N 1.629 120.292 118.700 -0.061 0.000 2.295 102 N HA 0.257 4.977 4.740 -0.032 0.000 0.293 102 N C -0.783 174.701 175.510 -0.044 0.000 1.040 102 N CA -0.356 52.665 53.050 -0.048 0.000 0.840 102 N CB 2.081 40.541 38.487 -0.044 0.000 1.468 102 N HN 0.790 nan 8.380 nan 0.000 0.478 103 N N 0.866 119.540 118.700 -0.043 0.000 2.143 103 N HA 0.138 4.859 4.740 -0.032 0.000 0.229 103 N C 0.875 176.354 175.510 -0.051 0.000 1.294 103 N CA 0.362 53.380 53.050 -0.053 0.000 0.883 103 N CB 0.576 39.024 38.487 -0.066 0.000 1.148 103 N HN 0.746 nan 8.380 nan 0.000 0.511 104 G N -0.388 108.390 108.800 -0.038 0.000 2.195 104 G HA2 -0.229 3.712 3.960 -0.032 0.000 0.246 104 G HA3 -0.229 3.712 3.960 -0.032 0.000 0.246 104 G C -0.530 174.356 174.900 -0.022 0.000 0.984 104 G CA 0.327 45.409 45.100 -0.030 0.000 0.633 104 G HN 0.310 nan 8.290 nan 0.000 0.525 105 V N 0.878 120.780 119.914 -0.021 0.000 2.459 105 V HA 0.800 4.900 4.120 -0.032 0.000 0.295 105 V C 1.372 177.461 176.094 -0.007 0.000 1.029 105 V CA 0.357 62.653 62.300 -0.008 0.000 0.874 105 V CB 0.747 32.572 31.823 0.003 0.000 0.985 105 V HN 1.992 nan 8.190 nan 0.000 0.438 106 G N 4.155 112.953 108.800 -0.004 0.000 2.578 106 G HA2 -0.025 3.916 3.960 -0.032 0.000 0.275 106 G HA3 -0.025 3.916 3.960 -0.032 0.000 0.275 106 G C 0.382 175.275 174.900 -0.012 0.000 1.271 106 G CA -0.187 44.909 45.100 -0.006 0.000 0.941 106 G HN 1.507 nan 8.290 nan 0.000 0.564 107 G N -0.493 108.299 108.800 -0.013 0.000 2.377 107 G HA2 0.754 4.695 3.960 -0.032 0.000 0.299 107 G HA3 0.754 4.695 3.960 -0.032 0.000 0.299 107 G C 0.486 175.370 174.900 -0.025 0.000 1.150 107 G CA 0.873 45.962 45.100 -0.019 0.000 0.847 107 G HN 1.955 nan 8.290 nan 0.000 0.501 108 A N 0.303 123.104 122.820 -0.032 0.000 2.429 108 A HA 0.548 4.849 4.320 -0.032 0.000 0.242 108 A C 0.545 178.101 177.584 -0.047 0.000 1.088 108 A CA 0.421 52.432 52.037 -0.043 0.000 0.784 108 A CB 0.311 19.282 19.000 -0.048 0.000 1.038 108 A HN 1.949 nan 8.150 nan 0.000 0.501 109 V N -1.237 118.640 119.914 -0.061 0.000 2.925 109 V HA 0.867 4.968 4.120 -0.032 0.000 0.311 109 V C -0.690 175.347 176.094 -0.095 0.000 1.104 109 V CA -0.657 61.604 62.300 -0.065 0.000 0.954 109 V CB 1.555 33.346 31.823 -0.054 0.000 1.022 109 V HN 1.079 nan 8.190 nan 0.000 0.427 110 E N 1.596 121.740 120.200 -0.094 0.000 2.340 110 E HA 0.729 5.060 4.350 -0.032 0.000 0.273 110 E C -1.496 175.038 176.600 -0.110 0.000 0.891 110 E CA -0.550 55.775 56.400 -0.124 0.000 0.757 110 E CB 2.456 32.089 29.700 -0.111 0.000 1.231 110 E HN 1.006 nan 8.360 nan 0.000 0.439 111 S N 2.178 117.792 115.700 -0.143 0.000 2.571 111 S HA 0.544 4.994 4.470 -0.032 0.000 0.284 111 S C -1.437 173.102 174.600 -0.103 0.000 1.128 111 S CA -0.570 57.571 58.200 -0.099 0.000 0.970 111 S CB 0.793 63.946 63.200 -0.079 0.000 1.039 111 S HN 0.590 nan 8.310 nan 0.000 0.485 112 c N 3.731 122.302 118.600 -0.048 0.000 2.379 112 c HA 0.951 5.502 4.570 -0.032 0.000 0.323 112 c C 0.998 175.108 174.090 0.034 0.000 1.262 112 c CA -0.428 55.885 56.329 -0.027 0.000 1.581 112 c CB 0.333 42.825 42.510 -0.029 0.000 2.221 112 c HN 1.025 nan 8.230 nan 0.000 0.497 113 G N 0.977 109.818 108.800 0.068 0.000 3.176 113 G HA2 0.893 4.834 3.960 -0.032 0.000 0.272 113 G HA3 0.893 4.834 3.960 -0.032 0.000 0.272 113 G C -1.543 173.482 174.900 0.207 0.000 1.349 113 G CA -0.317 44.884 45.100 0.168 0.000 0.953 113 G HN 1.121 nan 8.290 nan 0.000 0.559 114 A N -1.025 121.987 122.820 0.320 0.000 2.435 114 A HA 0.717 5.018 4.320 -0.032 0.000 0.304 114 A C -1.589 176.271 177.584 0.460 0.000 1.064 114 A CA -0.566 51.677 52.037 0.344 0.000 0.727 114 A CB 1.940 21.066 19.000 0.210 0.000 1.284 114 A HN 1.183 nan 8.150 nan 0.000 0.415 115 L N 1.296 122.801 121.223 0.470 0.000 2.265 115 L HA 0.435 4.756 4.340 -0.032 0.000 0.289 115 L C -0.295 176.688 176.870 0.189 0.000 1.033 115 L CA 0.208 55.222 54.840 0.290 0.000 0.814 115 L CB 1.160 43.345 42.059 0.210 0.000 1.203 115 L HN 0.710 nan 8.230 nan 0.000 0.423 116 Q N 4.903 124.765 119.800 0.102 0.000 2.398 116 Q HA 0.400 4.720 4.340 -0.032 0.000 0.251 116 Q C -0.989 175.035 176.000 0.040 0.000 0.999 116 Q CA -0.701 55.145 55.803 0.071 0.000 0.874 116 Q CB 2.044 30.812 28.738 0.051 0.000 1.215 116 Q HN 0.459 nan 8.270 nan 0.000 0.470 117 V N 4.279 124.221 119.914 0.047 0.000 2.406 117 V HA 0.236 4.337 4.120 -0.032 0.000 0.272 117 V C 0.070 176.173 176.094 0.015 0.000 1.043 117 V CA -0.500 61.816 62.300 0.027 0.000 0.915 117 V CB 0.796 32.642 31.823 0.039 0.000 0.988 117 V HN 0.552 nan 8.190 nan 0.000 0.466 118 K N 5.436 125.837 120.400 0.002 0.000 2.156 118 K HA 0.739 5.040 4.320 -0.032 0.000 0.250 118 K C -0.665 175.930 176.600 -0.008 0.000 0.955 118 K CA -0.646 55.639 56.287 -0.003 0.000 0.855 118 K CB 2.413 34.908 32.500 -0.008 0.000 1.101 118 K HN 0.701 nan 8.250 nan 0.000 0.434 119 M N 1.534 121.127 119.600 -0.011 0.000 2.294 119 M HA 0.227 4.687 4.480 -0.032 0.000 0.280 119 M C -1.323 174.965 176.300 -0.020 0.000 1.085 119 M CA -0.554 54.737 55.300 -0.015 0.000 0.969 119 M CB 1.671 34.264 32.600 -0.012 0.000 1.770 119 M HN 0.407 nan 8.290 nan 0.000 0.485 120 K N 3.775 124.161 120.400 -0.024 0.000 2.336 120 K HA 0.269 4.570 4.320 -0.032 0.000 0.262 120 K C -2.553 174.023 176.600 -0.039 0.000 0.992 120 K CA -1.159 55.109 56.287 -0.032 0.000 0.927 120 K CB -0.338 32.145 32.500 -0.029 0.000 0.956 120 K HN 0.353 nan 8.250 nan 0.000 0.495 121 P HA 0.007 nan 4.420 nan 0.000 0.268 121 P C -1.064 176.200 177.300 -0.059 0.000 1.204 121 P CA 0.100 63.161 63.100 -0.065 0.000 0.768 121 P CB 0.502 32.143 31.700 -0.098 0.000 0.842 122 K N 3.473 123.844 120.400 -0.049 0.000 2.376 122 K HA 0.446 4.746 4.320 -0.032 0.000 0.257 122 K C -0.900 175.674 176.600 -0.043 0.000 0.939 122 K CA -0.579 55.684 56.287 -0.040 0.000 0.809 122 K CB 0.734 33.218 32.500 -0.026 0.000 1.121 122 K HN 0.323 nan 8.250 nan 0.000 0.425 123 I N 5.457 125.999 120.570 -0.046 0.000 2.269 123 I HA 0.035 4.186 4.170 -0.032 0.000 0.293 123 I C 1.382 177.485 176.117 -0.024 0.000 1.106 123 I CA -0.332 60.940 61.300 -0.046 0.000 1.248 123 I CB 1.125 39.087 38.000 -0.064 0.000 1.444 123 I HN 0.855 nan 8.210 nan 0.000 0.497 124 T N 2.271 116.815 114.554 -0.016 0.000 2.896 124 T HA -0.058 4.273 4.350 -0.032 0.000 0.263 124 T C 1.179 175.880 174.700 0.002 0.000 1.050 124 T CA 0.515 62.611 62.100 -0.006 0.000 1.140 124 T CB 0.086 68.952 68.868 -0.004 0.000 0.877 124 T HN 0.468 nan 8.240 nan 0.000 0.457 125 R N 2.489 122.993 120.500 0.006 0.000 2.415 125 R HA 0.372 4.693 4.340 -0.032 0.000 0.292 125 R C -2.997 173.318 176.300 0.025 0.000 1.295 125 R CA -2.345 53.765 56.100 0.018 0.000 1.137 125 R CB 1.436 31.751 30.300 0.024 0.000 1.135 125 R HN 0.232 nan 8.270 nan 0.000 0.560 126 P HA 0.210 nan 4.420 nan 0.000 0.274 126 P C -2.679 174.662 177.300 0.069 0.000 1.246 126 P CA -1.500 61.615 63.100 0.024 0.000 0.795 126 P CB 0.425 32.132 31.700 0.013 0.000 1.006 127 P HA 0.187 nan 4.420 nan 0.000 0.272 127 P C -0.130 177.234 177.300 0.106 0.000 1.223 127 P CA 0.163 63.365 63.100 0.169 0.000 0.784 127 P CB 0.478 32.378 31.700 0.334 0.000 0.923 128 I N -1.501 119.117 120.570 0.080 0.000 3.133 128 I HA 0.512 4.663 4.170 -0.032 0.000 0.311 128 I C -0.114 176.034 176.117 0.052 0.000 1.072 128 I CA -1.387 59.947 61.300 0.057 0.000 1.015 128 I CB 1.285 39.308 38.000 0.037 0.000 1.233 128 I HN 0.019 nan 8.210 nan 0.000 0.473 129 N N 2.047 120.774 118.700 0.045 0.000 2.454 129 N HA 0.259 4.980 4.740 -0.032 0.000 0.260 129 N C -0.881 174.642 175.510 0.021 0.000 1.218 129 N CA 0.033 53.107 53.050 0.040 0.000 0.904 129 N CB 1.387 39.896 38.487 0.037 0.000 1.065 129 N HN 0.406 nan 8.380 nan 0.000 0.462 130 V N 2.920 122.841 119.914 0.012 0.000 2.483 130 V HA 0.273 4.373 4.120 -0.032 0.000 0.297 130 V C 0.036 176.128 176.094 -0.003 0.000 1.027 130 V CA -0.830 61.466 62.300 -0.007 0.000 0.855 130 V CB 1.707 33.506 31.823 -0.039 0.000 0.995 130 V HN 0.452 nan 8.190 nan 0.000 0.424 131 K N 4.692 125.092 120.400 -0.001 0.000 2.240 131 K HA 0.722 5.023 4.320 -0.032 0.000 0.271 131 K C -0.915 175.681 176.600 -0.007 0.000 1.018 131 K CA -0.258 56.029 56.287 0.000 0.000 0.874 131 K CB 1.980 34.483 32.500 0.005 0.000 1.098 131 K HN 0.644 nan 8.250 nan 0.000 0.458 132 I N 3.309 123.873 120.570 -0.010 0.000 2.686 132 I HA 0.317 4.467 4.170 -0.032 0.000 0.295 132 I C -0.886 175.226 176.117 -0.009 0.000 1.114 132 I CA -1.123 60.169 61.300 -0.014 0.000 1.038 132 I CB 1.187 39.169 38.000 -0.029 0.000 1.238 132 I HN 0.463 nan 8.210 nan 0.000 0.420 133 I N 5.492 126.058 120.570 -0.007 0.000 2.648 133 I HA 0.036 4.187 4.170 -0.032 0.000 0.284 133 I C 0.672 176.786 176.117 -0.004 0.000 1.153 133 I CA 0.303 61.600 61.300 -0.004 0.000 1.426 133 I CB 0.353 38.352 38.000 -0.003 0.000 1.381 133 I HN 0.654 nan 8.210 nan 0.000 0.571 134 E N 4.929 125.128 120.200 -0.001 0.000 2.413 134 E HA 0.276 4.607 4.350 -0.032 0.000 0.263 134 E C 0.937 177.537 176.600 0.001 0.000 1.015 134 E CA 0.351 56.751 56.400 0.000 0.000 0.916 134 E CB 0.521 30.223 29.700 0.003 0.000 0.947 134 E HN 0.877 nan 8.360 nan 0.000 0.440 135 G N 2.904 111.705 108.800 0.002 0.000 2.241 135 G HA2 -0.260 3.680 3.960 -0.032 0.000 0.244 135 G HA3 -0.260 3.680 3.960 -0.032 0.000 0.244 135 G C 0.229 175.133 174.900 0.007 0.000 0.998 135 G CA 0.201 45.304 45.100 0.004 0.000 0.621 135 G HN 0.447 nan 8.290 nan 0.000 0.519 136 L N 0.341 121.565 121.223 0.002 0.000 2.454 136 L HA 0.503 4.824 4.340 -0.032 0.000 0.256 136 L C 0.929 177.802 176.870 0.005 0.000 1.136 136 L CA -0.750 54.092 54.840 0.003 0.000 0.804 136 L CB 0.827 42.883 42.059 -0.005 0.000 1.181 136 L HN 0.136 nan 8.230 nan 0.000 0.469 137 K N 1.223 121.629 120.400 0.010 0.000 2.276 137 K HA 0.504 4.805 4.320 -0.032 0.000 0.285 137 K C -0.752 175.813 176.600 -0.059 0.000 1.062 137 K CA -0.418 55.865 56.287 -0.007 0.000 0.918 137 K CB 1.147 33.668 32.500 0.034 0.000 1.055 137 K HN 0.666 nan 8.250 nan 0.000 0.477 138 A N 3.800 126.557 122.820 -0.104 0.000 2.301 138 A HA 0.502 4.803 4.320 -0.032 0.000 0.312 138 A C -0.950 176.522 177.584 -0.188 0.000 1.182 138 A CA -0.702 51.252 52.037 -0.138 0.000 0.826 138 A CB 1.120 20.021 19.000 -0.165 0.000 1.134 138 A HN 0.487 nan 8.150 nan 0.000 0.501 139 V N 4.039 123.856 119.914 -0.163 0.000 2.443 139 V HA 0.330 4.430 4.120 -0.032 0.000 0.293 139 V C -0.493 175.510 176.094 -0.153 0.000 1.021 139 V CA -0.220 61.977 62.300 -0.173 0.000 0.848 139 V CB 1.167 32.922 31.823 -0.113 0.000 0.998 139 V HN 0.751 nan 8.190 nan 0.000 0.424 140 L N 7.603 128.693 121.223 -0.221 0.000 2.265 140 L HA 0.512 4.833 4.340 -0.032 0.000 0.289 140 L C -2.248 174.657 176.870 0.059 0.000 1.033 140 L CA -1.690 53.072 54.840 -0.130 0.000 0.814 140 L CB 2.031 43.906 42.059 -0.307 0.000 1.203 140 L HN 0.376 nan 8.230 nan 0.000 0.423 141 P HA 0.050 nan 4.420 nan 0.000 0.274 141 P C -0.568 176.904 177.300 0.286 0.000 1.231 141 P CA -0.457 62.742 63.100 0.166 0.000 0.790 141 P CB 1.674 33.428 31.700 0.089 0.000 0.951 142 c N 2.046 120.784 118.600 0.231 0.000 3.319 142 c HA 0.226 4.777 4.570 -0.032 0.000 0.200 142 c C -0.115 174.005 174.090 0.049 0.000 1.332 142 c CA -0.055 56.337 56.329 0.104 0.000 1.170 142 c CB -1.305 41.208 42.510 0.006 0.000 1.855 142 c HN 0.544 nan 8.230 nan 0.000 0.593 143 T N 3.517 118.095 114.554 0.040 0.000 2.870 143 T HA 0.491 4.822 4.350 -0.032 0.000 0.300 143 T C 0.542 175.239 174.700 -0.005 0.000 0.989 143 T CA 0.530 62.643 62.100 0.021 0.000 1.139 143 T CB 0.892 69.773 68.868 0.021 0.000 0.920 143 T HN 0.829 nan 8.240 nan 0.000 0.537 144 T N 0.866 115.414 114.554 -0.011 0.000 2.906 144 T HA 0.774 5.105 4.350 -0.032 0.000 0.295 144 T C -0.673 174.016 174.700 -0.019 0.000 1.075 144 T CA -1.091 60.993 62.100 -0.027 0.000 1.005 144 T CB 1.917 70.757 68.868 -0.048 0.000 1.136 144 T HN 0.573 nan 8.240 nan 0.000 0.498 145 M N 0.910 120.496 119.600 -0.023 0.000 2.518 145 M HA 0.713 5.174 4.480 -0.032 0.000 0.300 145 M C -0.659 175.627 176.300 -0.023 0.000 1.175 145 M CA 0.147 55.437 55.300 -0.017 0.000 0.890 145 M CB 1.985 34.577 32.600 -0.012 0.000 1.710 145 M HN 1.356 nan 8.290 nan 0.000 0.453 146 G N 1.959 110.748 108.800 -0.017 0.000 2.340 146 G HA2 0.313 4.253 3.960 -0.032 0.000 0.298 146 G HA3 0.313 4.253 3.960 -0.032 0.000 0.298 146 G C -2.589 172.304 174.900 -0.012 0.000 1.498 146 G CA -0.777 44.312 45.100 -0.019 0.000 0.847 146 G HN 0.732 nan 8.290 nan 0.000 0.594 147 N N 0.545 119.238 118.700 -0.011 0.000 2.549 147 N HA 0.585 5.306 4.740 -0.032 0.000 0.290 147 N C -2.978 172.527 175.510 -0.008 0.000 1.122 147 N CA -1.175 51.872 53.050 -0.005 0.000 0.885 147 N CB 2.922 41.411 38.487 0.003 0.000 1.455 147 N HN 0.258 nan 8.380 nan 0.000 0.521 148 P HA 0.030 nan 4.420 nan 0.000 0.268 148 P C -0.528 176.765 177.300 -0.012 0.000 1.208 148 P CA -0.080 63.015 63.100 -0.008 0.000 0.777 148 P CB 0.483 32.178 31.700 -0.009 0.000 0.875 149 K N 3.853 124.248 120.400 -0.008 0.000 2.441 149 K HA -0.027 4.274 4.320 -0.032 0.000 0.273 149 K C -2.052 174.537 176.600 -0.019 0.000 1.090 149 K CA -0.789 55.492 56.287 -0.010 0.000 1.158 149 K CB -0.625 31.872 32.500 -0.004 0.000 0.847 149 K HN 0.297 nan 8.250 nan 0.000 0.483 150 P HA -0.006 nan 4.420 nan 0.000 0.271 150 P C -1.066 176.211 177.300 -0.038 0.000 1.218 150 P CA -0.273 62.800 63.100 -0.044 0.000 0.780 150 P CB 1.033 32.698 31.700 -0.060 0.000 0.901 151 S N 0.972 116.645 115.700 -0.045 0.000 2.541 151 S HA 0.553 5.003 4.470 -0.032 0.000 0.283 151 S C -0.243 174.321 174.600 -0.059 0.000 1.196 151 S CA -0.737 57.443 58.200 -0.034 0.000 1.062 151 S CB 0.746 63.931 63.200 -0.024 0.000 1.009 151 S HN 0.157 nan 8.310 nan 0.000 0.502 152 V N 2.879 122.770 119.914 -0.040 0.000 2.459 152 V HA 0.769 4.869 4.120 -0.032 0.000 0.295 152 V C 0.224 176.292 176.094 -0.043 0.000 1.029 152 V CA -0.425 61.827 62.300 -0.079 0.000 0.874 152 V CB 1.276 33.071 31.823 -0.046 0.000 0.985 152 V HN 1.176 nan 8.190 nan 0.000 0.438 153 S N 2.768 118.390 115.700 -0.129 0.000 2.697 153 S HA 0.817 5.268 4.470 -0.032 0.000 0.289 153 S C -1.719 172.766 174.600 -0.193 0.000 1.149 153 S CA -0.855 57.331 58.200 -0.023 0.000 0.850 153 S CB 1.853 65.066 63.200 0.021 0.000 1.151 153 S HN 0.511 nan 8.310 nan 0.000 0.491 154 W N 0.191 121.518 121.300 0.046 0.000 2.819 154 W HA 0.685 5.333 4.660 -0.020 0.000 0.337 154 W C -1.003 175.559 176.519 0.072 0.000 1.077 154 W CA -0.680 56.712 57.345 0.080 0.000 1.226 154 W CB 1.605 31.131 29.460 0.111 0.000 1.419 154 W HN 0.463 nan 8.180 nan 0.000 0.502 155 I N 3.071 123.816 120.570 0.292 0.000 2.441 155 I HA 0.333 4.484 4.170 -0.032 0.000 0.295 155 I C -0.304 175.870 176.117 0.096 0.000 0.994 155 I CA -1.615 59.776 61.300 0.153 0.000 1.144 155 I CB 1.616 39.667 38.000 0.086 0.000 1.314 155 I HN 0.356 nan 8.210 nan 0.000 0.445 156 K N 4.190 124.543 120.400 -0.078 0.000 2.483 156 K HA 0.548 4.849 4.320 -0.032 0.000 0.256 156 K C 0.523 176.988 176.600 -0.226 0.000 0.961 156 K CA 0.197 56.252 56.287 -0.386 0.000 0.873 156 K CB 1.205 33.362 32.500 -0.572 0.000 1.107 156 K HN 0.876 nan 8.250 nan 0.000 0.432 157 G N 2.860 111.543 108.800 -0.195 0.000 2.779 157 G HA2 -0.435 3.506 3.960 -0.032 0.000 0.284 157 G HA3 -0.435 3.506 3.960 -0.032 0.000 0.284 157 G C 0.348 175.216 174.900 -0.053 0.000 1.326 157 G CA 0.547 45.587 45.100 -0.100 0.000 0.983 157 G HN 0.698 nan 8.290 nan 0.000 0.555 158 D N -0.042 120.333 120.400 -0.041 0.000 2.582 158 D HA 0.673 5.294 4.640 -0.032 0.000 0.246 158 D C 0.572 176.865 176.300 -0.012 0.000 1.334 158 D CA 1.489 55.476 54.000 -0.022 0.000 0.805 158 D CB 0.198 40.985 40.800 -0.021 0.000 1.087 158 D HN 1.597 nan 8.370 nan 0.000 0.499 159 S N -1.439 114.252 115.700 -0.014 0.000 2.627 159 S HA 0.790 5.240 4.470 -0.032 0.000 0.283 159 S C 0.255 174.865 174.600 0.016 0.000 1.127 159 S CA -0.146 58.054 58.200 0.000 0.000 0.863 159 S CB 1.540 64.737 63.200 -0.005 0.000 1.121 159 S HN 1.187 nan 8.310 nan 0.000 0.479 160 A N 0.988 123.826 122.820 0.031 0.000 2.587 160 A HA 0.333 4.634 4.320 -0.032 0.000 0.233 160 A C 0.101 177.718 177.584 0.056 0.000 1.049 160 A CA -0.213 51.856 52.037 0.054 0.000 0.754 160 A CB -0.541 18.488 19.000 0.048 0.000 0.977 160 A HN 1.021 nan 8.150 nan 0.000 0.509 161 L N 3.167 124.449 121.223 0.098 0.000 2.462 161 L HA 0.171 4.491 4.340 -0.032 0.000 0.272 161 L C 0.527 177.440 176.870 0.072 0.000 1.166 161 L CA 0.242 55.142 54.840 0.101 0.000 0.880 161 L CB 0.281 42.451 42.059 0.185 0.000 1.142 161 L HN 0.600 nan 8.230 nan 0.000 0.473 162 R N 5.283 125.812 120.500 0.048 0.000 2.612 162 R HA 0.138 4.459 4.340 -0.032 0.000 0.273 162 R C -0.247 176.077 176.300 0.040 0.000 1.376 162 R CA -0.115 56.008 56.100 0.038 0.000 1.171 162 R CB -0.669 29.646 30.300 0.025 0.000 1.151 162 R HN 0.656 nan 8.270 nan 0.000 0.560 163 E N 3.064 123.290 120.200 0.042 0.000 2.465 163 E HA -0.070 4.261 4.350 -0.032 0.000 0.260 163 E C 0.528 177.142 176.600 0.023 0.000 0.980 163 E CA 0.500 56.919 56.400 0.030 0.000 0.927 163 E CB 0.573 30.292 29.700 0.031 0.000 0.934 163 E HN 0.554 nan 8.360 nan 0.000 0.459 164 N N 0.824 119.535 118.700 0.018 0.000 3.369 164 N HA 0.093 4.814 4.740 -0.032 0.000 0.362 164 N C 0.617 176.139 175.510 0.019 0.000 1.523 164 N CA -0.626 52.435 53.050 0.018 0.000 0.684 164 N CB 0.533 39.031 38.487 0.019 0.000 1.796 164 N HN 0.210 nan 8.380 nan 0.000 0.641 165 S N -0.559 115.155 115.700 0.023 0.000 2.368 165 S HA -0.010 4.441 4.470 -0.032 0.000 0.225 165 S C 1.601 176.233 174.600 0.053 0.000 1.030 165 S CA 1.040 59.258 58.200 0.031 0.000 0.999 165 S CB -0.260 62.954 63.200 0.024 0.000 0.844 165 S HN 0.449 nan 8.310 nan 0.000 0.459 166 R N -0.130 120.400 120.500 0.050 0.000 2.240 166 R HA 0.251 4.571 4.340 -0.032 0.000 0.203 166 R C 0.016 176.325 176.300 0.016 0.000 1.011 166 R CA 0.517 56.666 56.100 0.081 0.000 1.007 166 R CB 0.107 30.443 30.300 0.060 0.000 0.911 166 R HN 0.360 nan 8.270 nan 0.000 0.468 167 I N 0.937 121.495 120.570 -0.019 0.000 2.389 167 I HA 0.408 4.559 4.170 -0.032 0.000 0.288 167 I C -0.605 175.466 176.117 -0.076 0.000 0.999 167 I CA -0.792 60.461 61.300 -0.080 0.000 1.129 167 I CB 1.887 39.852 38.000 -0.058 0.000 1.288 167 I HN -0.064 nan 8.210 nan 0.000 0.444 168 A N 5.843 128.586 122.820 -0.128 0.000 2.449 168 A HA 0.754 5.055 4.320 -0.032 0.000 0.302 168 A C -0.930 176.582 177.584 -0.121 0.000 1.048 168 A CA -0.537 51.446 52.037 -0.091 0.000 0.708 168 A CB 1.806 20.766 19.000 -0.066 0.000 1.274 168 A HN 0.386 nan 8.150 nan 0.000 0.410 169 V N 3.743 123.628 119.914 -0.047 0.000 2.385 169 V HA 0.239 4.340 4.120 -0.032 0.000 0.269 169 V C 0.351 176.460 176.094 0.024 0.000 1.043 169 V CA -0.077 62.227 62.300 0.007 0.000 0.906 169 V CB 0.429 32.337 31.823 0.143 0.000 0.995 169 V HN 0.739 nan 8.190 nan 0.000 0.467 170 L N 3.458 124.690 121.223 0.015 0.000 2.475 170 L HA 0.312 4.633 4.340 -0.032 0.000 0.253 170 L C 1.589 178.485 176.870 0.044 0.000 1.198 170 L CA -0.298 54.551 54.840 0.015 0.000 0.814 170 L CB 0.474 42.531 42.059 -0.004 0.000 1.134 170 L HN 0.602 nan 8.230 nan 0.000 0.478 171 E N 0.230 120.449 120.200 0.031 0.000 2.204 171 E HA -0.182 4.149 4.350 -0.032 0.000 0.195 171 E C 1.965 178.588 176.600 0.038 0.000 0.990 171 E CA 1.413 57.832 56.400 0.033 0.000 0.821 171 E CB 0.098 29.811 29.700 0.022 0.000 0.750 171 E HN 0.741 nan 8.360 nan 0.000 0.477 172 S N -1.130 114.594 115.700 0.040 0.000 2.481 172 S HA 0.017 4.468 4.470 -0.032 0.000 0.231 172 S C 1.730 176.373 174.600 0.072 0.000 0.996 172 S CA 0.655 58.881 58.200 0.045 0.000 0.942 172 S CB 0.238 63.460 63.200 0.038 0.000 0.768 172 S HN 0.397 nan 8.310 nan 0.000 0.520 173 G N 0.213 109.078 108.800 0.108 0.000 2.194 173 G HA2 -0.231 3.710 3.960 -0.032 0.000 0.236 173 G HA3 -0.231 3.710 3.960 -0.032 0.000 0.236 173 G C 0.173 175.288 174.900 0.359 0.000 0.987 173 G CA 0.063 45.276 45.100 0.189 0.000 0.635 173 G HN 0.647 nan 8.290 nan 0.000 0.520 174 S N -0.011 115.817 115.700 0.212 0.000 2.576 174 S HA 0.505 4.956 4.470 -0.032 0.000 0.276 174 S C 0.111 174.684 174.600 -0.045 0.000 1.339 174 S CA -0.140 58.151 58.200 0.151 0.000 1.039 174 S CB 1.622 64.841 63.200 0.032 0.000 0.902 174 S HN 0.802 nan 8.310 nan 0.000 0.516 175 L N 4.163 125.139 121.223 -0.412 0.000 2.259 175 L HA 0.376 4.697 4.340 -0.032 0.000 0.288 175 L C 0.257 176.840 176.870 -0.478 0.000 1.051 175 L CA 0.022 54.412 54.840 -0.751 0.000 0.824 175 L CB 0.359 41.456 42.059 -1.603 0.000 1.206 175 L HN 0.521 nan 8.230 nan 0.000 0.429 176 R N 6.290 126.579 120.500 -0.351 0.000 2.265 176 R HA 0.478 4.799 4.340 -0.032 0.000 0.319 176 R C -1.292 174.797 176.300 -0.351 0.000 1.006 176 R CA -0.448 55.452 56.100 -0.334 0.000 0.880 176 R CB 0.571 30.677 30.300 -0.324 0.000 1.077 176 R HN 0.734 nan 8.270 nan 0.000 0.454 177 I N 5.064 125.443 120.570 -0.318 0.000 2.437 177 I HA 0.208 4.359 4.170 -0.032 0.000 0.279 177 I C -0.199 175.818 176.117 -0.167 0.000 1.028 177 I CA -0.725 60.438 61.300 -0.228 0.000 1.142 177 I CB 1.202 39.086 38.000 -0.193 0.000 1.266 177 I HN 0.610 nan 8.210 nan 0.000 0.461 178 H N 4.367 123.396 119.070 -0.067 0.000 2.790 178 H HA 0.024 4.561 4.556 -0.031 0.000 0.358 178 H C 0.838 176.141 175.328 -0.041 0.000 1.103 178 H CA 0.240 56.259 56.048 -0.048 0.000 1.426 178 H CB 0.346 30.086 29.762 -0.037 0.000 1.424 178 H HN 0.576 nan 8.280 nan 0.000 0.599 179 N N 1.045 119.811 118.700 0.110 0.000 2.669 179 N HA -0.200 4.521 4.740 -0.032 0.000 0.266 179 N C -1.262 174.263 175.510 0.024 0.000 1.024 179 N CA 0.243 53.321 53.050 0.046 0.000 0.766 179 N CB -1.041 37.467 38.487 0.036 0.000 0.898 179 N HN 0.326 nan 8.380 nan 0.000 0.548 180 V N 1.616 121.534 119.914 0.007 0.000 2.644 180 V HA -0.072 4.029 4.120 -0.032 0.000 0.305 180 V C 0.971 177.067 176.094 0.003 0.000 1.053 180 V CA 0.505 62.800 62.300 -0.008 0.000 1.186 180 V CB 0.727 32.534 31.823 -0.027 0.000 0.895 180 V HN 0.373 nan 8.190 nan 0.000 0.490 181 Q N 3.569 123.374 119.800 0.009 0.000 2.241 181 Q HA 0.449 4.770 4.340 -0.032 0.000 0.262 181 Q C 1.353 177.365 176.000 0.019 0.000 1.014 181 Q CA -0.127 55.684 55.803 0.014 0.000 0.885 181 Q CB 1.221 29.969 28.738 0.016 0.000 1.311 181 Q HN 0.684 nan 8.270 nan 0.000 0.461 182 K N 1.211 121.622 120.400 0.018 0.000 2.152 182 K HA -0.162 4.138 4.320 -0.032 0.000 0.206 182 K C 1.318 177.935 176.600 0.029 0.000 1.048 182 K CA 2.087 58.386 56.287 0.021 0.000 0.933 182 K CB -0.530 31.979 32.500 0.016 0.000 0.721 182 K HN 0.713 nan 8.250 nan 0.000 0.447 183 E N 0.310 120.527 120.200 0.028 0.000 2.482 183 E HA -0.117 4.214 4.350 -0.032 0.000 0.196 183 E C 0.261 176.891 176.600 0.051 0.000 1.047 183 E CA 0.843 57.262 56.400 0.031 0.000 0.869 183 E CB 0.060 29.774 29.700 0.023 0.000 0.836 183 E HN 0.563 nan 8.360 nan 0.000 0.520 184 D N 1.867 122.306 120.400 0.066 0.000 2.277 184 D HA 0.074 4.695 4.640 -0.032 0.000 0.208 184 D C 0.665 177.078 176.300 0.189 0.000 0.962 184 D CA 0.694 54.767 54.000 0.121 0.000 0.865 184 D CB -0.078 40.765 40.800 0.073 0.000 0.939 184 D HN 0.277 nan 8.370 nan 0.000 0.510 185 A N 0.353 123.244 122.820 0.119 0.000 2.565 185 A HA 0.467 4.768 4.320 -0.032 0.000 0.237 185 A C 1.027 178.692 177.584 0.134 0.000 1.053 185 A CA 1.023 53.136 52.037 0.126 0.000 0.755 185 A CB 0.100 19.142 19.000 0.069 0.000 0.980 185 A HN 0.318 nan 8.150 nan 0.000 0.506 186 G N 0.819 109.722 108.800 0.173 0.000 2.351 186 G HA2 0.383 4.323 3.960 -0.032 0.000 0.279 186 G HA3 0.383 4.323 3.960 -0.032 0.000 0.279 186 G C -1.355 173.622 174.900 0.129 0.000 1.297 186 G CA -0.793 44.353 45.100 0.076 0.000 0.886 186 G HN 0.824 nan 8.290 nan 0.000 0.493 187 Q N -0.134 119.662 119.800 -0.006 0.000 2.307 187 Q HA 0.624 4.945 4.340 -0.032 0.000 0.262 187 Q C -1.536 174.449 176.000 -0.026 0.000 0.961 187 Q CA -0.347 55.494 55.803 0.062 0.000 0.882 187 Q CB 2.106 30.861 28.738 0.029 0.000 1.264 187 Q HN 0.496 nan 8.270 nan 0.000 0.446 188 Y N 1.132 121.502 120.300 0.117 0.000 2.524 188 Y HA 0.588 5.117 4.550 -0.035 0.000 0.344 188 Y C -0.044 175.983 175.900 0.211 0.000 1.012 188 Y CA -1.002 57.219 58.100 0.201 0.000 1.068 188 Y CB 1.964 40.581 38.460 0.263 0.000 1.249 188 Y HN 0.530 nan 8.280 nan 0.000 0.468 189 R N 0.402 121.124 120.500 0.371 0.000 2.710 189 R HA 0.830 5.151 4.340 -0.032 0.000 0.270 189 R C -1.654 174.573 176.300 -0.122 0.000 1.021 189 R CA -0.888 55.296 56.100 0.140 0.000 0.889 189 R CB 1.031 31.378 30.300 0.077 0.000 1.243 189 R HN 0.787 nan 8.270 nan 0.000 0.464 190 c N -0.038 118.269 118.600 -0.487 0.000 2.454 190 c HA 0.920 5.471 4.570 -0.032 0.000 0.336 190 c C -0.224 173.593 174.090 -0.456 0.000 1.189 190 c CA -0.734 55.047 56.329 -0.913 0.000 1.877 190 c CB 1.233 42.763 42.510 -1.633 0.000 2.348 190 c HN 0.562 nan 8.230 nan 0.000 0.508 191 V N 2.224 121.877 119.914 -0.436 0.000 2.531 191 V HA 0.787 4.888 4.120 -0.032 0.000 0.301 191 V C 0.271 176.167 176.094 -0.330 0.000 1.034 191 V CA -0.149 61.945 62.300 -0.343 0.000 0.865 191 V CB 1.324 33.008 31.823 -0.232 0.000 0.995 191 V HN 1.392 nan 8.190 nan 0.000 0.424 192 A N 5.328 127.948 122.820 -0.333 0.000 2.330 192 A HA 0.911 5.211 4.320 -0.032 0.000 0.313 192 A C -0.484 176.963 177.584 -0.228 0.000 1.124 192 A CA -0.710 51.185 52.037 -0.236 0.000 0.774 192 A CB 1.204 20.090 19.000 -0.189 0.000 1.198 192 A HN 0.916 nan 8.150 nan 0.000 0.465 193 K N 1.314 121.616 120.400 -0.163 0.000 2.477 193 K HA 0.779 5.080 4.320 -0.032 0.000 0.255 193 K C -0.921 175.629 176.600 -0.084 0.000 0.952 193 K CA -0.843 55.362 56.287 -0.136 0.000 0.826 193 K CB 2.013 34.430 32.500 -0.138 0.000 1.331 193 K HN 0.698 nan 8.250 nan 0.000 0.437 194 N N -0.781 117.877 118.700 -0.069 0.000 3.418 194 N HA 0.103 4.824 4.740 -0.032 0.000 0.316 194 N C 0.261 175.750 175.510 -0.036 0.000 1.601 194 N CA -0.393 52.630 53.050 -0.045 0.000 0.805 194 N CB 0.368 38.833 38.487 -0.037 0.000 1.873 194 N HN 0.549 nan 8.380 nan 0.000 0.615 195 S N -0.881 114.804 115.700 -0.025 0.000 2.442 195 S HA -0.015 4.436 4.470 -0.032 0.000 0.236 195 S C 1.401 175.990 174.600 -0.019 0.000 1.007 195 S CA 0.755 58.944 58.200 -0.019 0.000 0.965 195 S CB -0.663 62.529 63.200 -0.013 0.000 0.773 195 S HN 0.494 nan 8.310 nan 0.000 0.504 196 L N 0.454 121.663 121.223 -0.023 0.000 2.513 196 L HA 0.445 4.766 4.340 -0.032 0.000 0.222 196 L C 1.292 178.148 176.870 -0.022 0.000 1.096 196 L CA 0.263 55.091 54.840 -0.020 0.000 0.857 196 L CB -0.094 41.953 42.059 -0.020 0.000 1.026 196 L HN 0.580 nan 8.230 nan 0.000 0.469 197 G N -0.956 107.824 108.800 -0.033 0.000 2.320 197 G HA2 0.340 4.281 3.960 -0.032 0.000 0.296 197 G HA3 0.340 4.281 3.960 -0.032 0.000 0.296 197 G C -1.427 173.426 174.900 -0.078 0.000 1.306 197 G CA -0.474 44.603 45.100 -0.038 0.000 0.836 197 G HN -0.243 nan 8.290 nan 0.000 0.517 198 T N 0.142 114.632 114.554 -0.106 0.000 2.921 198 T HA 0.750 5.081 4.350 -0.032 0.000 0.297 198 T C -0.115 174.400 174.700 -0.309 0.000 1.013 198 T CA 0.295 62.240 62.100 -0.258 0.000 0.990 198 T CB 1.576 70.244 68.868 -0.333 0.000 1.023 198 T HN 1.503 nan 8.240 nan 0.000 0.447 199 A N 2.721 125.322 122.820 -0.365 0.000 2.324 199 A HA 0.823 5.124 4.320 -0.032 0.000 0.330 199 A C -1.555 175.761 177.584 -0.446 0.000 1.165 199 A CA -0.671 51.204 52.037 -0.270 0.000 0.813 199 A CB 0.647 19.560 19.000 -0.146 0.000 1.197 199 A HN 0.829 nan 8.150 nan 0.000 0.484 200 Y N 1.348 121.605 120.300 -0.070 0.000 2.331 200 Y HA 0.432 4.976 4.550 -0.009 0.000 0.334 200 Y C 0.961 176.813 175.900 -0.079 0.000 0.960 200 Y CA -0.370 57.680 58.100 -0.082 0.000 1.130 200 Y CB 1.961 40.385 38.460 -0.059 0.000 1.164 200 Y HN 0.776 nan 8.280 nan 0.000 0.458 201 S N 3.286 118.991 115.700 0.008 0.000 2.585 201 S HA 0.305 4.756 4.470 -0.032 0.000 0.273 201 S C -0.088 174.534 174.600 0.037 0.000 1.339 201 S CA -0.988 57.209 58.200 -0.004 0.000 1.028 201 S CB 0.697 63.856 63.200 -0.069 0.000 0.906 201 S HN 0.596 nan 8.310 nan 0.000 0.528 202 K N 1.069 121.490 120.400 0.035 0.000 2.336 202 K HA 0.163 4.464 4.320 -0.032 0.000 0.262 202 K C -0.033 176.601 176.600 0.058 0.000 0.992 202 K CA -0.195 56.116 56.287 0.040 0.000 0.927 202 K CB 0.146 32.667 32.500 0.034 0.000 0.956 202 K HN 0.571 nan 8.250 nan 0.000 0.495 203 L N 2.241 123.499 121.223 0.058 0.000 2.490 203 L HA 0.022 4.343 4.340 -0.032 0.000 0.274 203 L C 0.116 177.045 176.870 0.098 0.000 1.201 203 L CA -0.205 54.685 54.840 0.084 0.000 0.869 203 L CB 0.512 42.607 42.059 0.059 0.000 1.123 203 L HN 0.386 nan 8.230 nan 0.000 0.484 204 V N 0.532 120.534 119.914 0.147 0.000 2.960 204 V HA 0.617 4.718 4.120 -0.032 0.000 0.315 204 V C -0.552 175.640 176.094 0.164 0.000 1.087 204 V CA -1.171 61.213 62.300 0.139 0.000 0.982 204 V CB 1.941 33.850 31.823 0.144 0.000 1.039 204 V HN 0.605 nan 8.190 nan 0.000 0.437 205 K N 2.859 123.330 120.400 0.119 0.000 2.263 205 K HA 0.632 4.933 4.320 -0.032 0.000 0.272 205 K C -1.131 175.533 176.600 0.108 0.000 1.033 205 K CA -0.627 55.731 56.287 0.118 0.000 0.884 205 K CB 1.024 33.569 32.500 0.075 0.000 1.107 205 K HN 0.865 nan 8.250 nan 0.000 0.460 206 L N 4.379 125.694 121.223 0.154 0.000 2.257 206 L HA 0.404 4.725 4.340 -0.032 0.000 0.290 206 L C -0.880 176.038 176.870 0.080 0.000 1.044 206 L CA 0.350 55.239 54.840 0.082 0.000 0.810 206 L CB 0.701 42.778 42.059 0.030 0.000 1.193 206 L HN 0.708 nan 8.230 nan 0.000 0.425 207 E N 4.197 124.421 120.200 0.041 0.000 2.171 207 E HA 0.484 4.815 4.350 -0.032 0.000 0.271 207 E C -1.253 175.359 176.600 0.019 0.000 0.916 207 E CA -0.878 55.542 56.400 0.034 0.000 0.774 207 E CB 2.517 32.233 29.700 0.027 0.000 1.128 207 E HN 0.357 nan 8.360 nan 0.000 0.403 208 V N 3.685 123.611 119.914 0.021 0.000 2.357 208 V HA 0.140 4.241 4.120 -0.032 0.000 0.284 208 V C -0.215 175.885 176.094 0.011 0.000 1.018 208 V CA -0.830 61.478 62.300 0.012 0.000 0.841 208 V CB 1.328 33.161 31.823 0.016 0.000 0.991 208 V HN 0.565 nan 8.190 nan 0.000 0.437 209 E N 4.415 124.619 120.200 0.006 0.000 2.229 209 E HA 0.660 4.990 4.350 -0.032 0.000 0.283 209 E C 0.049 176.652 176.600 0.005 0.000 1.030 209 E CA -0.011 56.392 56.400 0.006 0.000 0.836 209 E CB 1.823 31.526 29.700 0.004 0.000 1.068 209 E HN 0.645 nan 8.360 nan 0.000 0.401 210 V N 0.000 119.917 119.914 0.006 0.000 2.409 210 V HA 0.000 4.101 4.120 -0.032 0.000 0.244 210 V CA 0.000 62.303 62.300 0.005 0.000 1.235 210 V CB 0.000 31.827 31.823 0.006 0.000 1.184 210 V HN 0.000 nan 8.190 nan 0.000 0.556