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 1sl9_1_A DATA FIRST_RESID 5 DATA SEQUENCE YAVKLKTDFD NPRWIKRHKH MFDFLDINGN GKITLDEIVS KASDDICAKL DATA SEQUENCE EATPEQTKRH QVCVEAFFRG CGMEYGKEIA FPQFLDGWKQ LATSELKKWA DATA SEQUENCE RNEPTLIREW GDAVFDIFXX XXXGTITLDE WKAYGKISGI SPSQEDCEAT DATA SEQUENCE FRHCDLDNAG DLDVDEMTRQ HLGFWYTLDP EADGLYGNGV P 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.914 175.900 0.024 0.000 1.272 5 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 5 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 6 A N 3.855 126.802 122.820 0.211 0.000 2.396 6 A HA 0.579 4.894 4.320 -0.008 0.000 0.279 6 A C -0.180 177.567 177.584 0.272 0.000 1.165 6 A CA -0.450 51.683 52.037 0.160 0.000 0.824 6 A CB -0.134 18.941 19.000 0.125 0.000 1.100 6 A HN 0.887 nan 8.150 nan 0.000 0.516 7 V N 3.397 123.433 119.914 0.203 0.000 2.720 7 V HA -0.074 4.041 4.120 -0.008 0.000 0.307 7 V C 1.117 177.310 176.094 0.165 0.000 1.071 7 V CA 0.466 62.909 62.300 0.237 0.000 1.199 7 V CB 0.222 32.095 31.823 0.084 0.000 0.900 7 V HN 0.910 nan 8.190 nan 0.000 0.494 8 K N 4.284 124.764 120.400 0.134 0.000 2.402 8 K HA 0.177 4.492 4.320 -0.008 0.000 0.285 8 K C 0.583 177.197 176.600 0.023 0.000 1.054 8 K CA -0.164 56.159 56.287 0.061 0.000 1.001 8 K CB 0.262 32.780 32.500 0.030 0.000 0.946 8 K HN 0.641 nan 8.250 nan 0.000 0.473 9 L N 3.399 124.633 121.223 0.018 0.000 2.463 9 L HA 0.127 4.462 4.340 -0.008 0.000 0.219 9 L C 0.943 177.784 176.870 -0.047 0.000 1.088 9 L CA -0.007 54.833 54.840 -0.001 0.000 0.849 9 L CB -0.082 42.008 42.059 0.052 0.000 1.012 9 L HN 0.582 nan 8.230 nan 0.000 0.468 10 K N 1.895 122.255 120.400 -0.065 0.000 2.368 10 K HA 0.090 4.405 4.320 -0.008 0.000 0.282 10 K C 0.246 176.709 176.600 -0.228 0.000 1.035 10 K CA -0.175 56.034 56.287 -0.130 0.000 0.973 10 K CB 0.785 33.221 32.500 -0.106 0.000 0.957 10 K HN 0.043 nan 8.250 nan 0.000 0.474 11 T N 0.235 114.552 114.554 -0.395 0.000 2.828 11 T HA 0.113 4.458 4.350 -0.008 0.000 0.290 11 T C 0.075 174.369 174.700 -0.677 0.000 1.019 11 T CA -0.632 61.021 62.100 -0.745 0.000 1.031 11 T CB 1.030 69.011 68.868 -1.480 0.000 1.001 11 T HN 0.565 nan 8.240 nan 0.000 0.531 12 D N -0.115 119.813 120.400 -0.786 0.000 3.060 12 D HA 0.269 4.904 4.640 -0.008 0.000 0.326 12 D C 0.039 176.110 176.300 -0.381 0.000 1.253 12 D CA -0.654 53.083 54.000 -0.438 0.000 0.737 12 D CB -0.588 40.074 40.800 -0.230 0.000 1.260 12 D HN 0.601 nan 8.370 nan 0.000 0.542 13 F N -0.270 119.427 119.950 -0.421 0.000 2.558 13 F HA 0.041 4.563 4.527 -0.007 0.000 0.298 13 F C 1.572 177.388 175.800 0.026 0.000 1.119 13 F CA 0.247 57.959 58.000 -0.481 0.000 1.451 13 F CB 0.552 39.293 39.000 -0.432 0.000 1.091 13 F HN 0.021 nan 8.300 nan 0.000 0.563 14 D N -0.086 120.422 120.400 0.181 0.000 2.339 14 D HA -0.041 4.595 4.640 -0.008 0.000 0.217 14 D C 0.140 176.549 176.300 0.182 0.000 1.050 14 D CA 0.157 54.269 54.000 0.187 0.000 0.856 14 D CB -0.444 40.422 40.800 0.109 0.000 0.922 14 D HN 0.260 nan 8.370 nan 0.000 0.518 15 N N 1.788 120.598 118.700 0.183 0.000 2.468 15 N HA 0.000 4.735 4.740 -0.008 0.000 0.265 15 N C -1.666 173.979 175.510 0.224 0.000 1.199 15 N CA -1.294 51.855 53.050 0.165 0.000 0.928 15 N CB 1.716 40.285 38.487 0.136 0.000 1.059 15 N HN -0.249 nan 8.380 nan 0.000 0.467 16 P HA -0.188 nan 4.420 nan 0.000 0.217 16 P C 0.626 178.009 177.300 0.139 0.000 1.148 16 P CA 1.339 64.526 63.100 0.146 0.000 0.828 16 P CB 0.193 31.949 31.700 0.094 0.000 0.783 17 R N -2.278 118.297 120.500 0.124 0.000 2.096 17 R HA -0.149 4.186 4.340 -0.008 0.000 0.235 17 R C 2.223 178.597 176.300 0.124 0.000 1.127 17 R CA 1.454 57.606 56.100 0.086 0.000 0.968 17 R CB -0.841 29.492 30.300 0.056 0.000 0.861 17 R HN 0.305 nan 8.270 nan 0.000 0.440 18 W N 1.382 122.708 121.300 0.043 0.000 2.409 18 W HA 0.009 4.665 4.660 -0.007 0.000 0.299 18 W C 1.644 178.275 176.519 0.188 0.000 1.203 18 W CA 0.888 58.288 57.345 0.092 0.000 1.298 18 W CB -0.145 29.419 29.460 0.174 0.000 1.127 18 W HN -0.109 nan 8.180 nan 0.000 0.528 19 I N 0.877 121.625 120.570 0.297 0.000 2.163 19 I HA -0.368 3.797 4.170 -0.008 0.000 0.243 19 I C 2.541 178.725 176.117 0.112 0.000 1.085 19 I CA 1.998 63.431 61.300 0.222 0.000 1.347 19 I CB -0.739 37.437 38.000 0.294 0.000 1.044 19 I HN -0.067 nan 8.210 nan 0.000 0.408 20 K N 1.181 121.612 120.400 0.052 0.000 2.097 20 K HA -0.225 4.091 4.320 -0.008 0.000 0.205 20 K C 2.362 178.934 176.600 -0.048 0.000 1.050 20 K CA 1.271 57.553 56.287 -0.007 0.000 0.938 20 K CB -0.069 32.431 32.500 -0.000 0.000 0.718 20 K HN 0.119 nan 8.250 nan 0.000 0.442 21 R N -0.193 120.219 120.500 -0.147 0.000 2.080 21 R HA -0.181 4.154 4.340 -0.008 0.000 0.236 21 R C 2.180 178.333 176.300 -0.246 0.000 1.137 21 R CA 1.915 57.851 56.100 -0.273 0.000 0.943 21 R CB -0.260 29.728 30.300 -0.519 0.000 0.846 21 R HN 0.401 nan 8.270 nan 0.000 0.431 22 H N -0.318 118.638 119.070 -0.189 0.000 2.428 22 H HA -0.057 4.494 4.556 -0.008 0.000 0.296 22 H C 1.915 177.395 175.328 0.253 0.000 1.062 22 H CA 1.351 57.358 56.048 -0.067 0.000 1.350 22 H CB 0.110 29.605 29.762 -0.444 0.000 1.403 22 H HN 0.090 nan 8.280 nan 0.000 0.533 23 K N 0.653 121.120 120.400 0.111 0.000 2.057 23 K HA -0.154 4.161 4.320 -0.008 0.000 0.207 23 K C 2.225 178.800 176.600 -0.040 0.000 1.049 23 K CA 1.229 57.292 56.287 -0.373 0.000 0.931 23 K CB -0.545 31.577 32.500 -0.631 0.000 0.714 23 K HN 0.346 nan 8.250 nan 0.000 0.440 24 H N -0.119 118.926 119.070 -0.043 0.000 2.319 24 H HA -0.131 4.421 4.556 -0.007 0.000 0.299 24 H C 1.604 176.998 175.328 0.110 0.000 1.092 24 H CA 2.149 58.205 56.048 0.013 0.000 1.302 24 H CB 0.121 29.875 29.762 -0.013 0.000 1.373 24 H HN 0.146 nan 8.280 nan 0.000 0.497 25 M N -0.256 119.521 119.600 0.295 0.000 2.132 25 M HA -0.122 4.353 4.480 -0.008 0.000 0.263 25 M C 2.515 179.006 176.300 0.319 0.000 1.065 25 M CA 0.893 56.397 55.300 0.341 0.000 1.122 25 M CB -1.490 31.311 32.600 0.335 0.000 1.365 25 M HN 0.227 nan 8.290 nan 0.000 0.411 26 F N 1.981 122.033 119.950 0.170 0.000 2.069 26 F HA -0.267 4.255 4.527 -0.008 0.000 0.298 26 F C 1.888 177.639 175.800 -0.082 0.000 1.113 26 F CA 1.883 59.863 58.000 -0.034 0.000 1.214 26 F CB -0.209 38.831 39.000 0.067 0.000 0.978 26 F HN 0.173 nan 8.300 nan 0.000 0.474 27 D N -0.225 120.246 120.400 0.118 0.000 2.178 27 D HA -0.196 4.439 4.640 -0.008 0.000 0.202 27 D C 1.981 178.227 176.300 -0.090 0.000 0.974 27 D CA 1.177 55.176 54.000 -0.002 0.000 0.841 27 D CB -0.669 40.126 40.800 -0.008 0.000 0.953 27 D HN 0.398 nan 8.370 nan 0.000 0.478 28 F N 1.245 121.053 119.950 -0.237 0.000 2.171 28 F HA -0.100 4.424 4.527 -0.005 0.000 0.300 28 F C 1.877 177.559 175.800 -0.196 0.000 1.090 28 F CA 1.108 58.976 58.000 -0.220 0.000 1.293 28 F CB -0.283 38.583 39.000 -0.223 0.000 1.013 28 F HN -0.113 nan 8.300 nan 0.000 0.486 29 L N -0.138 120.825 121.223 -0.433 0.000 2.217 29 L HA -0.098 4.237 4.340 -0.008 0.000 0.211 29 L C 0.642 177.197 176.870 -0.525 0.000 1.107 29 L CA 0.934 55.431 54.840 -0.571 0.000 0.783 29 L CB -0.701 41.083 42.059 -0.458 0.000 0.919 29 L HN 0.029 nan 8.230 nan 0.000 0.442 30 D N 0.599 120.692 120.400 -0.511 0.000 2.608 30 D HA 0.018 4.653 4.640 -0.008 0.000 0.224 30 D C 1.393 177.540 176.300 -0.255 0.000 1.123 30 D CA 0.078 53.838 54.000 -0.400 0.000 1.030 30 D CB 0.178 40.761 40.800 -0.362 0.000 1.093 30 D HN 0.001 nan 8.370 nan 0.000 0.497 31 I N 1.898 122.312 120.570 -0.260 0.000 2.361 31 I HA -0.226 3.939 4.170 -0.008 0.000 0.251 31 I C 1.551 177.587 176.117 -0.135 0.000 1.133 31 I CA 0.825 62.005 61.300 -0.201 0.000 1.413 31 I CB -0.749 37.125 38.000 -0.211 0.000 1.073 31 I HN 0.395 nan 8.210 nan 0.000 0.424 32 N N 0.968 119.594 118.700 -0.124 0.000 2.383 32 N HA 0.029 4.765 4.740 -0.008 0.000 0.192 32 N C 1.327 176.799 175.510 -0.064 0.000 1.141 32 N CA 0.770 53.770 53.050 -0.084 0.000 0.851 32 N CB -0.406 38.037 38.487 -0.073 0.000 0.976 32 N HN 0.293 nan 8.380 nan 0.000 0.465 33 G N 1.427 110.186 108.800 -0.069 0.000 2.225 33 G HA2 -0.364 3.592 3.960 -0.008 0.000 0.267 33 G HA3 -0.364 3.592 3.960 -0.008 0.000 0.267 33 G C 0.338 175.230 174.900 -0.013 0.000 1.024 33 G CA 0.525 45.602 45.100 -0.037 0.000 0.784 33 G HN 0.730 nan 8.290 nan 0.000 0.507 34 N N -0.453 118.239 118.700 -0.013 0.000 2.214 34 N HA 0.402 5.137 4.740 -0.008 0.000 0.214 34 N C 1.567 177.106 175.510 0.048 0.000 1.132 34 N CA 0.467 53.522 53.050 0.008 0.000 0.856 34 N CB 0.053 38.536 38.487 -0.006 0.000 1.020 34 N HN 1.497 nan 8.380 nan 0.000 0.509 35 G N 0.416 109.271 108.800 0.093 0.000 2.162 35 G HA2 -0.317 3.639 3.960 -0.008 0.000 0.260 35 G HA3 -0.317 3.639 3.960 -0.008 0.000 0.260 35 G C -0.366 174.719 174.900 0.308 0.000 0.976 35 G CA 0.711 45.934 45.100 0.206 0.000 0.655 35 G HN 0.802 nan 8.290 nan 0.000 0.533 36 K N -0.453 120.056 120.400 0.182 0.000 2.502 36 K HA 0.807 5.122 4.320 -0.008 0.000 0.257 36 K C -0.262 176.313 176.600 -0.042 0.000 0.938 36 K CA -1.032 55.355 56.287 0.167 0.000 0.819 36 K CB 2.470 35.026 32.500 0.094 0.000 1.333 36 K HN 0.773 nan 8.250 nan 0.000 0.434 37 I N -1.824 118.697 120.570 -0.081 0.000 3.074 37 I HA 0.637 4.802 4.170 -0.008 0.000 0.310 37 I C -0.848 175.211 176.117 -0.096 0.000 1.153 37 I CA -0.772 60.403 61.300 -0.209 0.000 0.993 37 I CB 2.598 40.313 38.000 -0.475 0.000 1.237 37 I HN 0.845 nan 8.210 nan 0.000 0.443 38 T N 0.608 115.097 114.554 -0.110 0.000 2.916 38 T HA 0.403 4.748 4.350 -0.008 0.000 0.292 38 T C 0.441 175.077 174.700 -0.107 0.000 1.055 38 T CA -0.749 61.312 62.100 -0.064 0.000 1.009 38 T CB 2.034 70.888 68.868 -0.022 0.000 1.118 38 T HN 0.725 nan 8.240 nan 0.000 0.497 39 L N 1.186 122.334 121.223 -0.124 0.000 2.127 39 L HA 0.026 4.361 4.340 -0.008 0.000 0.211 39 L C 1.645 178.455 176.870 -0.101 0.000 1.089 39 L CA 2.067 56.765 54.840 -0.237 0.000 0.757 39 L CB -1.124 40.623 42.059 -0.519 0.000 0.899 39 L HN 0.820 nan 8.230 nan 0.000 0.434 40 D N -0.533 119.927 120.400 0.101 0.000 2.104 40 D HA -0.227 4.408 4.640 -0.008 0.000 0.194 40 D C 2.002 178.335 176.300 0.055 0.000 0.994 40 D CA 1.780 55.913 54.000 0.220 0.000 0.830 40 D CB -0.134 40.764 40.800 0.164 0.000 0.959 40 D HN 0.489 nan 8.370 nan 0.000 0.452 41 E N -0.362 119.817 120.200 -0.034 0.000 2.106 41 E HA -0.122 4.223 4.350 -0.008 0.000 0.192 41 E C 1.869 178.396 176.600 -0.122 0.000 0.984 41 E CA 0.443 56.791 56.400 -0.088 0.000 0.806 41 E CB 0.025 29.641 29.700 -0.140 0.000 0.750 41 E HN 0.197 nan 8.360 nan 0.000 0.458 42 I N 0.201 120.663 120.570 -0.181 0.000 2.252 42 I HA -0.208 3.958 4.170 -0.008 0.000 0.245 42 I C 2.160 178.196 176.117 -0.135 0.000 1.102 42 I CA 0.938 62.078 61.300 -0.268 0.000 1.385 42 I CB -0.410 37.261 38.000 -0.549 0.000 1.064 42 I HN -0.027 nan 8.210 nan 0.000 0.414 43 V N 0.487 120.369 119.914 -0.053 0.000 2.548 43 V HA -0.203 3.913 4.120 -0.008 0.000 0.249 43 V C 2.513 178.643 176.094 0.060 0.000 1.055 43 V CA 1.756 64.083 62.300 0.045 0.000 1.065 43 V CB -0.819 31.104 31.823 0.166 0.000 0.681 43 V HN 0.576 nan 8.190 nan 0.000 0.462 44 S N 0.367 116.087 115.700 0.034 0.000 2.368 44 S HA -0.286 4.180 4.470 -0.008 0.000 0.225 44 S C 1.986 176.596 174.600 0.018 0.000 1.030 44 S CA 1.694 59.907 58.200 0.021 0.000 0.999 44 S CB -0.429 62.769 63.200 -0.004 0.000 0.844 44 S HN 0.631 nan 8.310 nan 0.000 0.459 45 K N 1.964 122.362 120.400 -0.004 0.000 2.032 45 K HA -0.069 4.246 4.320 -0.008 0.000 0.209 45 K C 2.335 178.989 176.600 0.090 0.000 1.048 45 K CA 1.238 57.529 56.287 0.007 0.000 0.927 45 K CB -0.652 31.825 32.500 -0.038 0.000 0.712 45 K HN 0.402 nan 8.250 nan 0.000 0.441 46 A N 0.421 123.329 122.820 0.146 0.000 1.858 46 A HA -0.141 4.175 4.320 -0.008 0.000 0.216 46 A C 2.185 179.910 177.584 0.235 0.000 1.190 46 A CA 2.237 54.455 52.037 0.302 0.000 0.617 46 A CB -0.598 18.593 19.000 0.319 0.000 0.827 46 A HN 0.387 nan 8.150 nan 0.000 0.443 47 S N -0.660 115.137 115.700 0.162 0.000 2.412 47 S HA -0.026 4.439 4.470 -0.008 0.000 0.223 47 S C 1.495 176.132 174.600 0.063 0.000 1.048 47 S CA 0.778 59.051 58.200 0.121 0.000 0.954 47 S CB -0.211 63.055 63.200 0.109 0.000 0.840 47 S HN 0.583 nan 8.310 nan 0.000 0.503 48 D N 0.961 121.388 120.400 0.045 0.000 2.234 48 D HA 0.002 4.637 4.640 -0.008 0.000 0.205 48 D C 1.348 177.655 176.300 0.011 0.000 0.962 48 D CA 0.842 54.854 54.000 0.020 0.000 0.855 48 D CB -0.019 40.786 40.800 0.009 0.000 0.951 48 D HN 0.278 nan 8.370 nan 0.000 0.500 49 D N 0.258 120.668 120.400 0.017 0.000 2.845 49 D HA 0.078 4.713 4.640 -0.008 0.000 0.272 49 D C 2.215 178.519 176.300 0.007 0.000 1.275 49 D CA -0.004 53.998 54.000 0.004 0.000 1.029 49 D CB 0.009 40.806 40.800 -0.005 0.000 1.131 49 D HN -0.031 nan 8.370 nan 0.000 0.423 50 I N 0.558 121.145 120.570 0.029 0.000 2.113 50 I HA -0.278 3.888 4.170 -0.008 0.000 0.238 50 I C 2.632 178.741 176.117 -0.014 0.000 1.070 50 I CA 0.843 62.156 61.300 0.022 0.000 1.332 50 I CB -0.189 37.871 38.000 0.101 0.000 1.044 50 I HN 0.196 nan 8.210 nan 0.000 0.402 51 C N 0.704 119.988 119.300 -0.026 0.000 2.422 51 C HA -0.101 4.354 4.460 -0.008 0.000 0.279 51 C C 3.172 178.136 174.990 -0.043 0.000 1.305 51 C CA 0.789 59.764 59.018 -0.072 0.000 1.757 51 C CB -1.239 26.470 27.740 -0.052 0.000 1.962 51 C HN 0.601 nan 8.230 nan 0.000 0.499 52 A N 0.662 123.472 122.820 -0.016 0.000 1.877 52 A HA -0.210 4.105 4.320 -0.008 0.000 0.216 52 A C 2.154 179.727 177.584 -0.019 0.000 1.186 52 A CA 1.653 53.682 52.037 -0.013 0.000 0.620 52 A CB -0.456 18.541 19.000 -0.005 0.000 0.822 52 A HN 0.680 nan 8.150 nan 0.000 0.443 53 K N -0.469 119.920 120.400 -0.019 0.000 2.211 53 K HA 0.076 4.391 4.320 -0.008 0.000 0.203 53 K C 1.439 178.027 176.600 -0.020 0.000 1.050 53 K CA 0.907 57.185 56.287 -0.016 0.000 0.945 53 K CB -0.248 32.244 32.500 -0.014 0.000 0.732 53 K HN 0.446 nan 8.250 nan 0.000 0.451 54 L N 0.867 122.062 121.223 -0.047 0.000 2.599 54 L HA 0.002 4.338 4.340 -0.008 0.000 0.230 54 L C -0.151 176.666 176.870 -0.087 0.000 1.141 54 L CA 0.336 55.122 54.840 -0.090 0.000 0.877 54 L CB -0.346 41.588 42.059 -0.208 0.000 1.009 54 L HN 0.248 nan 8.230 nan 0.000 0.447 55 E N -0.347 119.821 120.200 -0.053 0.000 2.389 55 E HA -0.212 4.133 4.350 -0.008 0.000 0.243 55 E C 0.401 176.974 176.600 -0.045 0.000 1.154 55 E CA 0.156 56.535 56.400 -0.035 0.000 0.723 55 E CB -1.089 28.601 29.700 -0.018 0.000 1.261 55 E HN 0.518 nan 8.360 nan 0.000 0.390 56 A N 1.336 124.119 122.820 -0.062 0.000 2.445 56 A HA 0.334 4.650 4.320 -0.008 0.000 0.242 56 A C 1.044 178.618 177.584 -0.017 0.000 1.075 56 A CA 0.455 52.460 52.037 -0.054 0.000 0.777 56 A CB 0.334 19.293 19.000 -0.068 0.000 1.013 56 A HN 0.357 nan 8.150 nan 0.000 0.493 57 T N 0.417 114.970 114.554 -0.002 0.000 2.802 57 T HA 0.266 4.612 4.350 -0.008 0.000 0.305 57 T C -1.785 172.928 174.700 0.021 0.000 1.053 57 T CA -0.723 61.385 62.100 0.012 0.000 1.058 57 T CB 0.293 69.173 68.868 0.020 0.000 0.988 57 T HN 0.356 nan 8.240 nan 0.000 0.539 58 P HA -0.110 nan 4.420 nan 0.000 0.216 58 P C 1.592 178.916 177.300 0.041 0.000 1.153 58 P CA 0.918 64.035 63.100 0.029 0.000 0.858 58 P CB 0.082 31.797 31.700 0.024 0.000 0.789 59 E N -0.233 119.992 120.200 0.041 0.000 2.106 59 E HA -0.192 4.153 4.350 -0.008 0.000 0.192 59 E C 2.048 178.690 176.600 0.069 0.000 0.984 59 E CA 1.529 57.960 56.400 0.052 0.000 0.806 59 E CB -0.720 29.009 29.700 0.048 0.000 0.750 59 E HN 0.280 nan 8.360 nan 0.000 0.458 60 Q N -0.852 118.987 119.800 0.065 0.000 2.119 60 Q HA -0.080 4.255 4.340 -0.008 0.000 0.201 60 Q C 2.070 178.137 176.000 0.113 0.000 0.972 60 Q CA 1.788 57.642 55.803 0.084 0.000 0.847 60 Q CB -0.036 28.732 28.738 0.051 0.000 0.903 60 Q HN 0.252 nan 8.270 nan 0.000 0.433 61 T N 0.896 115.499 114.554 0.082 0.000 2.746 61 T HA -0.135 4.210 4.350 -0.008 0.000 0.267 61 T C 1.596 176.384 174.700 0.147 0.000 1.039 61 T CA 1.195 63.358 62.100 0.105 0.000 1.142 61 T CB -0.052 68.854 68.868 0.063 0.000 0.866 61 T HN 0.192 nan 8.240 nan 0.000 0.444 62 K N 0.618 121.083 120.400 0.108 0.000 2.025 62 K HA -0.011 4.305 4.320 -0.008 0.000 0.207 62 K C 2.586 179.254 176.600 0.115 0.000 1.049 62 K CA 0.884 57.230 56.287 0.098 0.000 0.933 62 K CB -0.112 32.430 32.500 0.069 0.000 0.714 62 K HN 0.131 nan 8.250 nan 0.000 0.438 63 R N 0.431 121.007 120.500 0.127 0.000 2.073 63 R HA -0.199 4.137 4.340 -0.008 0.000 0.234 63 R C 2.293 178.698 176.300 0.174 0.000 1.134 63 R CA 1.617 57.798 56.100 0.135 0.000 0.952 63 R CB -0.370 30.013 30.300 0.139 0.000 0.850 63 R HN 0.407 nan 8.270 nan 0.000 0.433 64 H N 0.442 119.587 119.070 0.124 0.000 2.353 64 H HA -0.169 4.382 4.556 -0.008 0.000 0.300 64 H C 1.960 177.346 175.328 0.097 0.000 1.090 64 H CA 2.172 58.318 56.048 0.162 0.000 1.327 64 H CB 0.087 29.968 29.762 0.199 0.000 1.383 64 H HN 0.404 nan 8.280 nan 0.000 0.508 65 Q N 0.332 120.221 119.800 0.148 0.000 2.050 65 Q HA -0.111 4.225 4.340 -0.008 0.000 0.202 65 Q C 2.506 178.507 176.000 0.002 0.000 0.980 65 Q CA 1.953 57.797 55.803 0.067 0.000 0.840 65 Q CB 0.080 28.885 28.738 0.112 0.000 0.898 65 Q HN 0.288 nan 8.270 nan 0.000 0.424 66 V N 0.066 119.999 119.914 0.031 0.000 2.392 66 V HA -0.356 3.759 4.120 -0.008 0.000 0.249 66 V C 2.387 178.467 176.094 -0.024 0.000 1.059 66 V CA 1.720 64.033 62.300 0.023 0.000 1.051 66 V CB -0.557 31.292 31.823 0.045 0.000 0.658 66 V HN 0.603 nan 8.190 nan 0.000 0.455 67 C N -0.973 118.291 119.300 -0.061 0.000 2.446 67 C HA -0.065 4.390 4.460 -0.008 0.000 0.277 67 C C 2.729 177.545 174.990 -0.289 0.000 1.275 67 C CA 0.641 59.598 59.018 -0.101 0.000 1.727 67 C CB -0.712 27.007 27.740 -0.036 0.000 2.010 67 C HN 0.439 nan 8.230 nan 0.000 0.486 68 V N 0.781 120.407 119.914 -0.480 0.000 2.358 68 V HA -0.231 3.884 4.120 -0.008 0.000 0.246 68 V C 2.466 178.489 176.094 -0.118 0.000 1.047 68 V CA 2.220 64.199 62.300 -0.535 0.000 1.035 68 V CB -0.752 30.773 31.823 -0.496 0.000 0.658 68 V HN 0.607 nan 8.190 nan 0.000 0.452 69 E N 0.227 120.379 120.200 -0.080 0.000 2.058 69 E HA -0.268 4.077 4.350 -0.008 0.000 0.194 69 E C 2.234 178.802 176.600 -0.053 0.000 0.997 69 E CA 1.606 57.981 56.400 -0.042 0.000 0.801 69 E CB -0.238 29.467 29.700 0.008 0.000 0.746 69 E HN 0.569 nan 8.360 nan 0.000 0.450 70 A N 0.313 123.102 122.820 -0.052 0.000 1.898 70 A HA -0.157 4.159 4.320 -0.008 0.000 0.216 70 A C 1.982 179.498 177.584 -0.113 0.000 1.181 70 A CA 1.169 53.169 52.037 -0.061 0.000 0.620 70 A CB -0.815 18.170 19.000 -0.024 0.000 0.819 70 A HN 0.485 nan 8.150 nan 0.000 0.442 71 F N -0.509 119.269 119.950 -0.288 0.000 2.075 71 F HA -0.145 4.377 4.527 -0.009 0.000 0.297 71 F C 1.899 177.347 175.800 -0.587 0.000 1.113 71 F CA 1.943 59.673 58.000 -0.451 0.000 1.218 71 F CB -0.311 38.309 39.000 -0.635 0.000 0.984 71 F HN 0.220 nan 8.300 nan 0.000 0.472 72 F N 0.093 119.946 119.950 -0.162 0.000 2.367 72 F HA 0.014 4.538 4.527 -0.005 0.000 0.298 72 F C 2.417 178.048 175.800 -0.280 0.000 1.094 72 F CA 0.811 58.676 58.000 -0.224 0.000 1.409 72 F CB -0.489 38.465 39.000 -0.078 0.000 1.064 72 F HN -0.224 nan 8.300 nan 0.000 0.528 73 R N 0.059 120.487 120.500 -0.120 0.000 2.127 73 R HA -0.126 4.210 4.340 -0.008 0.000 0.238 73 R C 2.502 178.659 176.300 -0.239 0.000 1.134 73 R CA 1.145 57.150 56.100 -0.159 0.000 0.975 73 R CB -1.012 29.209 30.300 -0.132 0.000 0.865 73 R HN 0.372 nan 8.270 nan 0.000 0.447 74 G N -0.305 108.283 108.800 -0.352 0.000 2.470 74 G HA2 -0.217 3.739 3.960 -0.008 0.000 0.220 74 G HA3 -0.217 3.739 3.960 -0.008 0.000 0.220 74 G C 0.927 175.508 174.900 -0.532 0.000 1.121 74 G CA 0.560 45.399 45.100 -0.435 0.000 0.766 74 G HN 0.345 nan 8.290 nan 0.000 0.553 75 C N 0.533 119.459 119.300 -0.624 0.000 2.688 75 C HA 0.576 5.031 4.460 -0.008 0.000 0.297 75 C C 1.934 176.721 174.990 -0.338 0.000 1.308 75 C CA -0.155 58.469 59.018 -0.657 0.000 1.726 75 C CB -0.915 26.302 27.740 -0.873 0.000 1.982 75 C HN 0.756 nan 8.230 nan 0.000 0.604 76 G N 0.680 109.341 108.800 -0.231 0.000 2.175 76 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.244 76 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.244 76 G C 0.116 174.987 174.900 -0.048 0.000 0.982 76 G CA -0.150 44.877 45.100 -0.122 0.000 0.641 76 G HN 0.392 nan 8.290 nan 0.000 0.527 77 M N 0.032 119.616 119.600 -0.026 0.000 2.228 77 M HA 0.705 5.181 4.480 -0.008 0.000 0.326 77 M C 0.349 176.597 176.300 -0.086 0.000 1.122 77 M CA 0.245 55.547 55.300 0.003 0.000 1.161 77 M CB 1.238 33.880 32.600 0.070 0.000 1.437 77 M HN 0.357 nan 8.290 nan 0.000 0.465 78 E N 0.520 120.652 120.200 -0.113 0.000 2.388 78 E HA 0.351 4.696 4.350 -0.008 0.000 0.280 78 E C -1.935 174.572 176.600 -0.155 0.000 1.019 78 E CA -0.488 55.814 56.400 -0.163 0.000 0.806 78 E CB 0.996 30.660 29.700 -0.060 0.000 1.246 78 E HN 0.409 nan 8.360 nan 0.000 0.443 79 Y N 1.900 122.198 120.300 -0.003 0.000 2.610 79 Y HA 0.287 4.832 4.550 -0.009 0.000 0.332 79 Y C 1.861 177.756 175.900 -0.008 0.000 1.201 79 Y CA 1.583 59.677 58.100 -0.010 0.000 1.465 79 Y CB 0.865 39.318 38.460 -0.011 0.000 1.283 79 Y HN 0.802 nan 8.280 nan 0.000 0.563 80 G N 2.185 111.077 108.800 0.153 0.000 2.184 80 G HA2 -0.351 3.604 3.960 -0.008 0.000 0.264 80 G HA3 -0.351 3.604 3.960 -0.008 0.000 0.264 80 G C 0.129 175.058 174.900 0.048 0.000 0.975 80 G CA 0.243 45.391 45.100 0.080 0.000 0.642 80 G HN 0.570 nan 8.290 nan 0.000 0.536 81 K N 1.156 121.579 120.400 0.037 0.000 2.263 81 K HA 0.448 4.763 4.320 -0.008 0.000 0.272 81 K C -0.265 176.352 176.600 0.028 0.000 1.033 81 K CA -0.486 55.817 56.287 0.026 0.000 0.884 81 K CB 0.450 32.960 32.500 0.016 0.000 1.107 81 K HN 0.322 nan 8.250 nan 0.000 0.460 82 E N 4.988 125.207 120.200 0.032 0.000 2.044 82 E HA 0.170 4.515 4.350 -0.008 0.000 0.282 82 E C -0.501 176.139 176.600 0.067 0.000 1.031 82 E CA -0.580 55.843 56.400 0.039 0.000 0.824 82 E CB 0.811 30.529 29.700 0.031 0.000 1.076 82 E HN 0.360 nan 8.360 nan 0.000 0.395 83 I N 2.682 123.313 120.570 0.102 0.000 2.377 83 I HA 0.363 4.529 4.170 -0.008 0.000 0.293 83 I C 0.499 176.767 176.117 0.253 0.000 0.987 83 I CA -0.863 60.534 61.300 0.161 0.000 1.185 83 I CB 1.080 39.199 38.000 0.199 0.000 1.341 83 I HN 0.433 nan 8.210 nan 0.000 0.455 84 A N 4.882 127.805 122.820 0.171 0.000 2.256 84 A HA 0.417 4.732 4.320 -0.008 0.000 0.318 84 A C 0.691 178.189 177.584 -0.142 0.000 1.103 84 A CA -0.374 51.723 52.037 0.100 0.000 0.860 84 A CB 0.256 19.285 19.000 0.050 0.000 1.182 84 A HN 0.649 nan 8.150 nan 0.000 0.501 85 F N 1.091 120.588 119.950 -0.755 0.000 2.102 85 F HA -0.010 4.511 4.527 -0.009 0.000 0.298 85 F C -0.934 174.737 175.800 -0.215 0.000 1.105 85 F CA 2.173 59.643 58.000 -0.883 0.000 1.239 85 F CB -1.034 37.378 39.000 -0.981 0.000 0.991 85 F HN 0.367 nan 8.300 nan 0.000 0.474 86 P HA -0.234 nan 4.420 nan 0.000 0.215 86 P C 1.436 178.603 177.300 -0.222 0.000 1.153 86 P CA 2.060 65.004 63.100 -0.260 0.000 0.853 86 P CB -0.245 31.415 31.700 -0.067 0.000 0.788 87 Q N -1.489 118.246 119.800 -0.109 0.000 2.119 87 Q HA -0.179 4.156 4.340 -0.008 0.000 0.201 87 Q C 1.974 177.969 176.000 -0.009 0.000 0.972 87 Q CA 1.134 56.909 55.803 -0.046 0.000 0.847 87 Q CB -0.676 28.068 28.738 0.009 0.000 0.903 87 Q HN 0.092 nan 8.270 nan 0.000 0.433 88 F N 0.702 120.564 119.950 -0.147 0.000 2.095 88 F HA -0.238 4.286 4.527 -0.006 0.000 0.298 88 F C 1.791 177.542 175.800 -0.082 0.000 1.104 88 F CA 1.355 59.338 58.000 -0.029 0.000 1.232 88 F CB -0.319 38.768 39.000 0.145 0.000 0.987 88 F HN 0.219 nan 8.300 nan 0.000 0.475 89 L N 0.485 121.501 121.223 -0.345 0.000 2.056 89 L HA -0.184 4.151 4.340 -0.008 0.000 0.207 89 L C 1.950 178.689 176.870 -0.218 0.000 1.078 89 L CA 1.903 56.488 54.840 -0.425 0.000 0.749 89 L CB -1.006 40.629 42.059 -0.707 0.000 0.901 89 L HN 0.024 nan 8.230 nan 0.000 0.433 90 D N -0.439 119.844 120.400 -0.195 0.000 2.149 90 D HA -0.161 4.475 4.640 -0.008 0.000 0.198 90 D C 2.118 178.304 176.300 -0.190 0.000 0.990 90 D CA 1.400 55.304 54.000 -0.160 0.000 0.839 90 D CB -0.536 40.192 40.800 -0.119 0.000 0.948 90 D HN 0.496 nan 8.370 nan 0.000 0.460 91 G N -0.397 108.280 108.800 -0.205 0.000 2.418 91 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.217 91 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.217 91 G C 1.481 176.141 174.900 -0.400 0.000 1.158 91 G CA 0.424 45.349 45.100 -0.292 0.000 0.771 91 G HN 0.287 nan 8.290 nan 0.000 0.545 92 W N 1.088 122.106 121.300 -0.469 0.000 2.363 92 W HA 0.076 4.731 4.660 -0.009 0.000 0.296 92 W C 2.792 179.132 176.519 -0.297 0.000 1.212 92 W CA 1.222 58.317 57.345 -0.417 0.000 1.260 92 W CB 0.146 29.224 29.460 -0.637 0.000 1.131 92 W HN 0.154 nan 8.180 nan 0.000 0.530 93 K N -0.400 119.854 120.400 -0.244 0.000 2.057 93 K HA -0.206 4.110 4.320 -0.008 0.000 0.207 93 K C 2.033 178.400 176.600 -0.388 0.000 1.049 93 K CA 1.136 56.935 56.287 -0.813 0.000 0.931 93 K CB -0.392 31.566 32.500 -0.903 0.000 0.714 93 K HN 0.087 nan 8.250 nan 0.000 0.440 94 Q N 0.772 120.403 119.800 -0.281 0.000 2.079 94 Q HA -0.128 4.207 4.340 -0.008 0.000 0.200 94 Q C 2.261 178.108 176.000 -0.256 0.000 0.974 94 Q CA 1.006 56.679 55.803 -0.217 0.000 0.840 94 Q CB -0.393 28.220 28.738 -0.210 0.000 0.898 94 Q HN 0.221 nan 8.270 nan 0.000 0.430 95 L N 0.806 121.808 121.223 -0.369 0.000 2.012 95 L HA -0.116 4.220 4.340 -0.008 0.000 0.210 95 L C 2.151 178.728 176.870 -0.488 0.000 1.073 95 L CA 2.301 56.850 54.840 -0.484 0.000 0.748 95 L CB -1.006 40.590 42.059 -0.771 0.000 0.891 95 L HN 0.128 nan 8.230 nan 0.000 0.431 96 A N -1.536 121.053 122.820 -0.385 0.000 1.908 96 A HA -0.229 4.086 4.320 -0.008 0.000 0.218 96 A C 2.272 179.717 177.584 -0.232 0.000 1.181 96 A CA 2.443 54.193 52.037 -0.479 0.000 0.627 96 A CB -1.319 17.810 19.000 0.214 0.000 0.818 96 A HN 0.544 nan 8.150 nan 0.000 0.445 97 T N -0.511 114.014 114.554 -0.049 0.000 2.720 97 T HA -0.155 4.190 4.350 -0.008 0.000 0.268 97 T C 2.306 176.965 174.700 -0.068 0.000 1.037 97 T CA 1.857 63.951 62.100 -0.011 0.000 1.144 97 T CB -0.362 68.523 68.868 0.029 0.000 0.864 97 T HN 0.605 nan 8.240 nan 0.000 0.444 98 S N 0.695 116.319 115.700 -0.125 0.000 2.368 98 S HA -0.139 4.327 4.470 -0.008 0.000 0.224 98 S C 2.061 176.612 174.600 -0.081 0.000 1.029 98 S CA 1.013 59.151 58.200 -0.104 0.000 0.988 98 S CB -0.300 62.817 63.200 -0.138 0.000 0.838 98 S HN 0.388 nan 8.310 nan 0.000 0.462 99 E N 1.050 121.152 120.200 -0.162 0.000 2.077 99 E HA -0.097 4.248 4.350 -0.008 0.000 0.193 99 E C 2.165 178.805 176.600 0.066 0.000 0.989 99 E CA 1.086 57.446 56.400 -0.067 0.000 0.800 99 E CB -0.466 29.084 29.700 -0.252 0.000 0.746 99 E HN 0.547 nan 8.360 nan 0.000 0.452 100 L N 0.723 121.947 121.223 0.002 0.000 2.141 100 L HA -0.157 4.179 4.340 -0.008 0.000 0.209 100 L C 2.467 179.429 176.870 0.153 0.000 1.094 100 L CA 1.082 55.983 54.840 0.103 0.000 0.763 100 L CB -0.243 41.837 42.059 0.035 0.000 0.908 100 L HN 0.022 nan 8.230 nan 0.000 0.437 101 K N 0.114 120.563 120.400 0.082 0.000 2.057 101 K HA -0.156 4.160 4.320 -0.008 0.000 0.206 101 K C 2.143 178.803 176.600 0.101 0.000 1.050 101 K CA 1.175 57.508 56.287 0.075 0.000 0.935 101 K CB -0.013 32.506 32.500 0.031 0.000 0.715 101 K HN 0.239 nan 8.250 nan 0.000 0.439 102 K N 0.166 120.633 120.400 0.113 0.000 2.057 102 K HA -0.172 4.143 4.320 -0.008 0.000 0.207 102 K C 1.883 178.595 176.600 0.186 0.000 1.049 102 K CA 1.233 57.595 56.287 0.125 0.000 0.931 102 K CB -0.187 32.390 32.500 0.128 0.000 0.714 102 K HN 0.349 nan 8.250 nan 0.000 0.440 103 W N 1.541 122.872 121.300 0.051 0.000 2.321 103 W HA -0.248 4.408 4.660 -0.008 0.000 0.306 103 W C 1.913 178.455 176.519 0.039 0.000 1.217 103 W CA 1.920 59.302 57.345 0.061 0.000 1.257 103 W CB -0.153 29.361 29.460 0.091 0.000 1.145 103 W HN 0.121 nan 8.180 nan 0.000 0.509 104 A N 0.731 123.680 122.820 0.215 0.000 1.972 104 A HA -0.175 4.140 4.320 -0.008 0.000 0.219 104 A C 2.016 179.599 177.584 -0.002 0.000 1.169 104 A CA 1.412 53.504 52.037 0.091 0.000 0.635 104 A CB -0.761 18.304 19.000 0.108 0.000 0.810 104 A HN 0.338 nan 8.150 nan 0.000 0.446 105 R N -1.512 118.991 120.500 0.005 0.000 2.310 105 R HA -0.003 4.333 4.340 -0.008 0.000 0.202 105 R C 0.317 176.584 176.300 -0.054 0.000 0.933 105 R CA 0.459 56.550 56.100 -0.016 0.000 1.054 105 R CB -0.098 30.206 30.300 0.006 0.000 0.985 105 R HN 0.559 nan 8.270 nan 0.000 0.489 106 N N 1.877 120.511 118.700 -0.111 0.000 2.735 106 N HA -0.218 4.517 4.740 -0.008 0.000 0.248 106 N C -0.868 174.591 175.510 -0.085 0.000 1.083 106 N CA 0.872 53.824 53.050 -0.163 0.000 0.703 106 N CB -0.812 37.583 38.487 -0.154 0.000 1.005 106 N HN 0.488 nan 8.380 nan 0.000 0.550 107 E N 0.235 120.418 120.200 -0.029 0.000 2.175 107 E HA 0.436 4.781 4.350 -0.008 0.000 0.278 107 E C -2.432 174.202 176.600 0.056 0.000 0.969 107 E CA -2.210 54.198 56.400 0.013 0.000 0.796 107 E CB 0.982 30.700 29.700 0.030 0.000 1.104 107 E HN 0.110 nan 8.360 nan 0.000 0.395 108 P HA -0.033 nan 4.420 nan 0.000 0.262 108 P C -0.655 176.743 177.300 0.164 0.000 1.182 108 P CA 0.168 63.335 63.100 0.112 0.000 0.761 108 P CB 0.605 32.359 31.700 0.090 0.000 0.795 109 T N 0.257 114.961 114.554 0.251 0.000 2.816 109 T HA 0.242 4.587 4.350 -0.008 0.000 0.282 109 T C 1.397 176.261 174.700 0.273 0.000 0.993 109 T CA -0.703 61.564 62.100 0.279 0.000 0.994 109 T CB 0.345 69.455 68.868 0.403 0.000 1.025 109 T HN 0.143 nan 8.240 nan 0.000 0.529 110 L N 0.414 121.803 121.223 0.276 0.000 2.131 110 L HA 0.019 4.354 4.340 -0.008 0.000 0.210 110 L C 2.492 179.667 176.870 0.507 0.000 1.092 110 L CA 0.749 55.787 54.840 0.330 0.000 0.759 110 L CB -0.615 41.597 42.059 0.256 0.000 0.903 110 L HN 0.622 nan 8.230 nan 0.000 0.435 111 I N 0.205 121.132 120.570 0.595 0.000 2.353 111 I HA -0.216 3.949 4.170 -0.008 0.000 0.248 111 I C 2.646 178.989 176.117 0.376 0.000 1.119 111 I CA 1.239 62.857 61.300 0.530 0.000 1.417 111 I CB -0.319 38.031 38.000 0.583 0.000 1.078 111 I HN 0.104 nan 8.210 nan 0.000 0.421 112 R N 1.163 121.869 120.500 0.344 0.000 2.073 112 R HA -0.140 4.195 4.340 -0.008 0.000 0.234 112 R C 2.060 178.490 176.300 0.216 0.000 1.134 112 R CA 2.016 58.263 56.100 0.245 0.000 0.952 112 R CB -0.701 29.740 30.300 0.234 0.000 0.850 112 R HN 0.484 nan 8.270 nan 0.000 0.433 113 E N -1.075 119.272 120.200 0.245 0.000 2.110 113 E HA -0.208 4.138 4.350 -0.008 0.000 0.193 113 E C 1.541 178.322 176.600 0.302 0.000 0.988 113 E CA 1.036 57.570 56.400 0.223 0.000 0.804 113 E CB -0.386 29.426 29.700 0.187 0.000 0.745 113 E HN 0.381 nan 8.360 nan 0.000 0.458 114 W N 1.616 122.972 121.300 0.093 0.000 2.335 114 W HA -0.102 4.553 4.660 -0.008 0.000 0.311 114 W C 2.245 178.859 176.519 0.158 0.000 1.213 114 W CA 1.861 59.241 57.345 0.059 0.000 1.274 114 W CB -0.995 28.407 29.460 -0.095 0.000 1.148 114 W HN 0.042 nan 8.180 nan 0.000 0.498 115 G N 0.206 109.153 108.800 0.246 0.000 2.440 115 G HA2 -0.316 3.639 3.960 -0.008 0.000 0.218 115 G HA3 -0.316 3.639 3.960 -0.008 0.000 0.218 115 G C 1.310 176.345 174.900 0.225 0.000 1.154 115 G CA 1.363 46.569 45.100 0.175 0.000 0.767 115 G HN 0.218 nan 8.290 nan 0.000 0.552 116 D N 1.031 121.526 120.400 0.158 0.000 2.123 116 D HA -0.090 4.545 4.640 -0.008 0.000 0.196 116 D C 2.799 179.262 176.300 0.271 0.000 0.992 116 D CA 1.364 55.458 54.000 0.156 0.000 0.833 116 D CB -0.422 40.452 40.800 0.124 0.000 0.954 116 D HN 0.337 nan 8.370 nan 0.000 0.455 117 A N 0.494 123.512 122.820 0.331 0.000 1.930 117 A HA -0.082 4.233 4.320 -0.008 0.000 0.217 117 A C 2.540 180.375 177.584 0.418 0.000 1.175 117 A CA 0.910 53.172 52.037 0.375 0.000 0.627 117 A CB -0.535 18.728 19.000 0.438 0.000 0.815 117 A HN 0.140 nan 8.150 nan 0.000 0.443 118 V N -1.289 118.913 119.914 0.480 0.000 2.307 118 V HA -0.195 3.920 4.120 -0.008 0.000 0.245 118 V C 2.271 178.583 176.094 0.364 0.000 1.045 118 V CA 1.846 64.367 62.300 0.368 0.000 1.024 118 V CB -0.960 31.024 31.823 0.268 0.000 0.651 118 V HN 0.529 nan 8.190 nan 0.000 0.449 119 F N 0.786 120.869 119.950 0.221 0.000 2.171 119 F HA -0.158 4.364 4.527 -0.008 0.000 0.300 119 F C 2.223 178.150 175.800 0.212 0.000 1.090 119 F CA 1.857 60.003 58.000 0.244 0.000 1.293 119 F CB -0.617 38.468 39.000 0.143 0.000 1.013 119 F HN 0.242 nan 8.300 nan 0.000 0.486 120 D N 0.200 120.800 120.400 0.332 0.000 2.144 120 D HA -0.156 4.479 4.640 -0.008 0.000 0.199 120 D C 2.223 178.599 176.300 0.126 0.000 0.984 120 D CA 1.084 55.210 54.000 0.210 0.000 0.834 120 D CB -0.199 40.706 40.800 0.174 0.000 0.955 120 D HN 0.260 nan 8.370 nan 0.000 0.465 121 I N -0.410 120.193 120.570 0.055 0.000 2.264 121 I HA -0.196 3.970 4.170 -0.008 0.000 0.248 121 I C 0.912 176.921 176.117 -0.180 0.000 1.111 121 I CA 0.341 61.569 61.300 -0.119 0.000 1.382 121 I CB -0.236 37.602 38.000 -0.270 0.000 1.060 121 I HN -0.048 nan 8.210 nan 0.000 0.418 129 T N -0.654 114.114 114.554 0.357 0.000 2.893 129 T HA 0.778 5.123 4.350 -0.008 0.000 0.291 129 T C -0.236 174.551 174.700 0.145 0.000 1.028 129 T CA -0.816 61.476 62.100 0.319 0.000 0.995 129 T CB 2.362 71.315 68.868 0.143 0.000 1.051 129 T HN 0.917 nan 8.240 nan 0.000 0.470 130 I N -0.140 120.400 120.570 -0.050 0.000 2.646 130 I HA 0.764 4.929 4.170 -0.008 0.000 0.299 130 I C 0.159 176.274 176.117 -0.004 0.000 1.036 130 I CA -1.012 60.151 61.300 -0.227 0.000 1.074 130 I CB 2.414 40.022 38.000 -0.654 0.000 1.258 130 I HN 0.869 nan 8.210 nan 0.000 0.430 131 T N 1.858 116.377 114.554 -0.057 0.000 2.874 131 T HA 0.262 4.607 4.350 -0.008 0.000 0.281 131 T C 0.887 175.476 174.700 -0.185 0.000 0.994 131 T CA -0.672 61.421 62.100 -0.012 0.000 1.015 131 T CB 1.612 70.445 68.868 -0.058 0.000 1.028 131 T HN 0.745 nan 8.240 nan 0.000 0.523 132 L N 0.703 121.618 121.223 -0.513 0.000 2.042 132 L HA -0.047 4.288 4.340 -0.008 0.000 0.210 132 L C 1.947 178.557 176.870 -0.435 0.000 1.076 132 L CA 2.006 56.235 54.840 -1.019 0.000 0.749 132 L CB -1.179 40.352 42.059 -0.880 0.000 0.893 132 L HN 0.735 nan 8.230 nan 0.000 0.432 133 D N -0.391 119.853 120.400 -0.259 0.000 2.144 133 D HA -0.175 4.460 4.640 -0.008 0.000 0.199 133 D C 2.097 178.308 176.300 -0.148 0.000 0.984 133 D CA 1.352 55.256 54.000 -0.161 0.000 0.834 133 D CB 0.047 40.787 40.800 -0.101 0.000 0.955 133 D HN 0.557 nan 8.370 nan 0.000 0.465 134 E N -0.120 119.952 120.200 -0.214 0.000 2.077 134 E HA -0.150 4.196 4.350 -0.008 0.000 0.193 134 E C 2.017 178.384 176.600 -0.388 0.000 0.989 134 E CA 0.476 56.629 56.400 -0.412 0.000 0.800 134 E CB -0.155 29.083 29.700 -0.770 0.000 0.746 134 E HN 0.442 nan 8.360 nan 0.000 0.452 135 W N 2.030 123.063 121.300 -0.446 0.000 2.358 135 W HA -0.192 4.464 4.660 -0.007 0.000 0.303 135 W C 1.631 178.102 176.519 -0.081 0.000 1.208 135 W CA 1.115 58.326 57.345 -0.224 0.000 1.274 135 W CB 0.080 29.476 29.460 -0.107 0.000 1.138 135 W HN -0.018 nan 8.180 nan 0.000 0.515 136 K N 0.236 120.542 120.400 -0.157 0.000 2.063 136 K HA -0.178 4.137 4.320 -0.008 0.000 0.208 136 K C 2.302 178.810 176.600 -0.153 0.000 1.048 136 K CA 1.744 57.916 56.287 -0.191 0.000 0.928 136 K CB -0.557 31.864 32.500 -0.132 0.000 0.713 136 K HN 0.094 nan 8.250 nan 0.000 0.442 137 A N 0.676 123.454 122.820 -0.070 0.000 1.902 137 A HA -0.219 4.096 4.320 -0.008 0.000 0.217 137 A C 2.066 179.666 177.584 0.026 0.000 1.181 137 A CA 1.393 53.437 52.037 0.011 0.000 0.623 137 A CB -0.825 18.244 19.000 0.117 0.000 0.818 137 A HN 0.424 nan 8.150 nan 0.000 0.443 138 Y N 0.859 121.139 120.300 -0.032 0.000 2.165 138 Y HA -0.116 4.429 4.550 -0.007 0.000 0.286 138 Y C 2.470 178.237 175.900 -0.221 0.000 1.155 138 Y CA 1.541 59.623 58.100 -0.030 0.000 1.164 138 Y CB -0.719 37.737 38.460 -0.006 0.000 0.978 138 Y HN 0.241 nan 8.280 nan 0.000 0.513 139 G N 0.117 108.666 108.800 -0.417 0.000 2.422 139 G HA2 -0.231 3.725 3.960 -0.008 0.000 0.218 139 G HA3 -0.231 3.725 3.960 -0.008 0.000 0.218 139 G C 1.723 176.466 174.900 -0.261 0.000 1.146 139 G CA 0.912 45.764 45.100 -0.414 0.000 0.769 139 G HN 0.326 nan 8.290 nan 0.000 0.547 140 K N -0.148 120.134 120.400 -0.196 0.000 2.062 140 K HA 0.117 4.432 4.320 -0.008 0.000 0.205 140 K C 2.478 179.006 176.600 -0.121 0.000 1.051 140 K CA 0.676 56.891 56.287 -0.120 0.000 0.941 140 K CB -0.178 32.273 32.500 -0.082 0.000 0.719 140 K HN 0.337 nan 8.250 nan 0.000 0.440 141 I N 1.400 121.872 120.570 -0.163 0.000 2.286 141 I HA -0.236 3.929 4.170 -0.008 0.000 0.245 141 I C 2.587 178.597 176.117 -0.177 0.000 1.104 141 I CA 1.221 62.438 61.300 -0.138 0.000 1.397 141 I CB -0.260 37.682 38.000 -0.097 0.000 1.072 141 I HN 0.161 nan 8.210 nan 0.000 0.417 142 S N 0.419 115.891 115.700 -0.381 0.000 2.428 142 S HA 0.009 4.474 4.470 -0.008 0.000 0.230 142 S C 1.867 176.494 174.600 0.045 0.000 1.014 142 S CA 0.764 58.806 58.200 -0.265 0.000 0.957 142 S CB -0.103 62.705 63.200 -0.654 0.000 0.784 142 S HN 0.617 nan 8.310 nan 0.000 0.499 143 G N 1.072 109.862 108.800 -0.016 0.000 2.179 143 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.260 143 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.260 143 G C 0.525 175.416 174.900 -0.016 0.000 0.977 143 G CA 0.376 45.549 45.100 0.121 0.000 0.641 143 G HN 0.623 nan 8.290 nan 0.000 0.533 144 I N 0.086 120.564 120.570 -0.154 0.000 2.546 144 I HA 0.254 4.420 4.170 -0.008 0.000 0.255 144 I C 1.350 177.357 176.117 -0.183 0.000 1.163 144 I CA 1.771 62.855 61.300 -0.360 0.000 1.457 144 I CB 0.251 38.170 38.000 -0.134 0.000 1.092 144 I HN 0.270 nan 8.210 nan 0.000 0.434 145 S N 0.484 116.118 115.700 -0.110 0.000 2.440 145 S HA 0.359 4.824 4.470 -0.008 0.000 0.142 145 S C -1.959 172.587 174.600 -0.089 0.000 1.578 145 S CA -0.970 57.200 58.200 -0.050 0.000 1.260 145 S CB 0.456 63.674 63.200 0.030 0.000 1.407 145 S HN 0.063 nan 8.310 nan 0.000 0.392 146 P HA 0.047 nan 4.420 nan 0.000 0.233 146 P C 0.489 177.761 177.300 -0.046 0.000 1.167 146 P CA 0.322 63.387 63.100 -0.058 0.000 0.770 146 P CB 0.002 31.685 31.700 -0.027 0.000 0.837 147 S N 0.821 116.503 115.700 -0.030 0.000 2.474 147 S HA 0.070 4.535 4.470 -0.008 0.000 0.276 147 S C 1.543 176.126 174.600 -0.029 0.000 1.227 147 S CA -0.515 57.673 58.200 -0.021 0.000 1.050 147 S CB 0.468 63.666 63.200 -0.003 0.000 0.939 147 S HN 0.160 nan 8.310 nan 0.000 0.490 148 Q N 3.649 123.428 119.800 -0.035 0.000 2.226 148 Q HA -0.157 4.178 4.340 -0.008 0.000 0.204 148 Q C 1.257 177.245 176.000 -0.019 0.000 0.975 148 Q CA 1.657 57.435 55.803 -0.042 0.000 0.866 148 Q CB -0.295 28.414 28.738 -0.049 0.000 0.915 148 Q HN 0.857 nan 8.270 nan 0.000 0.440 149 E N 1.159 121.354 120.200 -0.007 0.000 2.110 149 E HA -0.180 4.165 4.350 -0.008 0.000 0.193 149 E C 1.549 178.165 176.600 0.027 0.000 0.988 149 E CA 1.181 57.585 56.400 0.007 0.000 0.804 149 E CB 0.007 29.711 29.700 0.007 0.000 0.745 149 E HN 0.501 nan 8.360 nan 0.000 0.458 150 D N 0.350 120.768 120.400 0.029 0.000 2.144 150 D HA -0.119 4.516 4.640 -0.008 0.000 0.200 150 D C 2.016 178.380 176.300 0.107 0.000 0.978 150 D CA 0.807 54.841 54.000 0.057 0.000 0.833 150 D CB -0.290 40.544 40.800 0.056 0.000 0.961 150 D HN 0.235 nan 8.370 nan 0.000 0.470 151 C N 1.024 120.382 119.300 0.096 0.000 2.440 151 C HA -0.049 4.406 4.460 -0.008 0.000 0.278 151 C C 2.591 177.711 174.990 0.216 0.000 1.295 151 C CA 0.244 59.391 59.018 0.215 0.000 1.738 151 C CB -0.724 27.032 27.740 0.025 0.000 1.987 151 C HN 0.396 nan 8.230 nan 0.000 0.492 152 E N 1.214 121.462 120.200 0.081 0.000 2.110 152 E HA -0.168 4.177 4.350 -0.008 0.000 0.193 152 E C 2.352 179.024 176.600 0.121 0.000 0.988 152 E CA 1.353 57.790 56.400 0.063 0.000 0.804 152 E CB -0.235 29.476 29.700 0.019 0.000 0.745 152 E HN 0.681 nan 8.360 nan 0.000 0.458 153 A N 0.894 123.774 122.820 0.100 0.000 1.902 153 A HA -0.194 4.121 4.320 -0.008 0.000 0.217 153 A C 2.372 180.012 177.584 0.094 0.000 1.181 153 A CA 1.893 53.980 52.037 0.083 0.000 0.623 153 A CB -0.935 18.095 19.000 0.050 0.000 0.818 153 A HN 0.186 nan 8.150 nan 0.000 0.443 154 T N -0.443 114.177 114.554 0.110 0.000 2.665 154 T HA -0.168 4.178 4.350 -0.008 0.000 0.268 154 T C 1.530 176.243 174.700 0.021 0.000 1.035 154 T CA 1.818 63.921 62.100 0.004 0.000 1.151 154 T CB -0.441 68.449 68.868 0.036 0.000 0.862 154 T HN 0.389 nan 8.240 nan 0.000 0.438 155 F N 1.419 121.308 119.950 -0.103 0.000 2.186 155 F HA 0.066 4.588 4.527 -0.008 0.000 0.299 155 F C 2.539 178.302 175.800 -0.062 0.000 1.090 155 F CA 0.670 58.606 58.000 -0.107 0.000 1.307 155 F CB -0.402 38.552 39.000 -0.077 0.000 1.019 155 F HN -0.002 nan 8.300 nan 0.000 0.489 156 R N -0.962 119.618 120.500 0.134 0.000 2.091 156 R HA -0.215 4.121 4.340 -0.008 0.000 0.238 156 R C 2.312 178.618 176.300 0.011 0.000 1.136 156 R CA 1.578 57.714 56.100 0.059 0.000 0.959 156 R CB -0.891 29.445 30.300 0.059 0.000 0.856 156 R HN 0.395 nan 8.270 nan 0.000 0.437 157 H N 0.401 119.429 119.070 -0.069 0.000 2.357 157 H HA -0.010 4.541 4.556 -0.007 0.000 0.301 157 H C 0.231 175.485 175.328 -0.124 0.000 1.082 157 H CA 0.845 56.834 56.048 -0.097 0.000 1.342 157 H CB -0.009 29.677 29.762 -0.127 0.000 1.389 157 H HN 0.129 nan 8.280 nan 0.000 0.511 158 C N 2.136 121.352 119.300 -0.139 0.000 2.500 158 C HA 0.129 4.584 4.460 -0.008 0.000 0.367 158 C C 0.143 175.005 174.990 -0.213 0.000 1.283 158 C CA -0.781 58.111 59.018 -0.210 0.000 2.456 158 C CB 0.641 28.183 27.740 -0.330 0.000 2.457 158 C HN 0.467 nan 8.230 nan 0.000 0.632 159 D N 2.201 122.491 120.400 -0.182 0.000 2.336 159 D HA 0.364 5.000 4.640 -0.008 0.000 0.249 159 D C -0.066 176.130 176.300 -0.173 0.000 1.213 159 D CA 0.412 54.324 54.000 -0.146 0.000 0.870 159 D CB 0.518 41.249 40.800 -0.116 0.000 1.076 159 D HN 0.333 nan 8.370 nan 0.000 0.483 160 L N 1.914 123.045 121.223 -0.154 0.000 2.416 160 L HA 0.267 4.602 4.340 -0.008 0.000 0.262 160 L C 1.073 177.888 176.870 -0.092 0.000 1.093 160 L CA -1.100 53.648 54.840 -0.154 0.000 0.801 160 L CB 0.782 42.769 42.059 -0.120 0.000 1.191 160 L HN 0.340 nan 8.230 nan 0.000 0.459 161 D N -0.434 119.923 120.400 -0.073 0.000 2.414 161 D HA -0.026 4.609 4.640 -0.008 0.000 0.259 161 D C 0.473 176.760 176.300 -0.022 0.000 1.269 161 D CA -0.336 53.640 54.000 -0.041 0.000 1.028 161 D CB 0.285 41.070 40.800 -0.026 0.000 1.093 161 D HN 0.304 nan 8.370 nan 0.000 0.545 162 N N -0.941 117.752 118.700 -0.013 0.000 2.381 162 N HA -0.025 4.710 4.740 -0.008 0.000 0.182 162 N C 1.111 176.623 175.510 0.003 0.000 1.025 162 N CA 1.264 54.311 53.050 -0.006 0.000 0.888 162 N CB -0.353 38.131 38.487 -0.005 0.000 0.965 162 N HN 0.573 nan 8.380 nan 0.000 0.438 163 A N -0.727 122.099 122.820 0.011 0.000 2.275 163 A HA 0.482 4.798 4.320 -0.008 0.000 0.212 163 A C 1.401 179.006 177.584 0.036 0.000 1.201 163 A CA 0.537 52.587 52.037 0.021 0.000 0.843 163 A CB -0.238 18.777 19.000 0.025 0.000 0.873 163 A HN 0.244 nan 8.150 nan 0.000 0.492 164 G N -0.309 108.514 108.800 0.037 0.000 2.143 164 G HA2 -0.192 3.764 3.960 -0.008 0.000 0.249 164 G HA3 -0.192 3.764 3.960 -0.008 0.000 0.249 164 G C -0.378 174.616 174.900 0.157 0.000 0.981 164 G CA 0.236 45.383 45.100 0.079 0.000 0.665 164 G HN 0.481 nan 8.290 nan 0.000 0.528 165 D N -0.575 119.887 120.400 0.103 0.000 2.332 165 D HA 0.617 5.252 4.640 -0.008 0.000 0.252 165 D C 0.126 176.394 176.300 -0.054 0.000 1.050 165 D CA -0.521 53.563 54.000 0.139 0.000 0.970 165 D CB 1.835 42.691 40.800 0.092 0.000 1.141 165 D HN 0.185 nan 8.370 nan 0.000 0.485 166 L N 1.795 122.930 121.223 -0.146 0.000 2.282 166 L HA 0.270 4.605 4.340 -0.008 0.000 0.288 166 L C -0.421 176.452 176.870 0.005 0.000 1.033 166 L CA -0.480 54.165 54.840 -0.324 0.000 0.807 166 L CB 1.065 42.681 42.059 -0.738 0.000 1.209 166 L HN 0.272 nan 8.230 nan 0.000 0.423 167 D N 3.646 124.020 120.400 -0.043 0.000 2.229 167 D HA 0.025 4.661 4.640 -0.008 0.000 0.249 167 D C 0.754 176.934 176.300 -0.200 0.000 1.027 167 D CA -0.443 53.550 54.000 -0.011 0.000 0.923 167 D CB 1.989 42.749 40.800 -0.068 0.000 1.174 167 D HN 0.394 nan 8.370 nan 0.000 0.443 168 V N 2.104 121.692 119.914 -0.543 0.000 2.515 168 V HA -0.192 3.924 4.120 -0.008 0.000 0.250 168 V C 1.467 177.339 176.094 -0.371 0.000 1.058 168 V CA 1.847 63.614 62.300 -0.889 0.000 1.064 168 V CB -0.415 30.753 31.823 -1.091 0.000 0.675 168 V HN 0.529 nan 8.190 nan 0.000 0.461 169 D N -0.226 120.041 120.400 -0.222 0.000 2.117 169 D HA -0.196 4.440 4.640 -0.008 0.000 0.197 169 D C 2.079 178.327 176.300 -0.087 0.000 0.987 169 D CA 1.749 55.690 54.000 -0.100 0.000 0.829 169 D CB -0.036 40.716 40.800 -0.079 0.000 0.961 169 D HN 0.612 nan 8.370 nan 0.000 0.460 170 E N 0.495 120.610 120.200 -0.143 0.000 2.072 170 E HA -0.156 4.190 4.350 -0.008 0.000 0.191 170 E C 1.935 178.414 176.600 -0.201 0.000 0.985 170 E CA 0.781 57.083 56.400 -0.162 0.000 0.801 170 E CB -0.250 29.336 29.700 -0.190 0.000 0.750 170 E HN -0.006 nan 8.360 nan 0.000 0.452 171 M N 0.105 119.546 119.600 -0.265 0.000 2.213 171 M HA -0.079 4.396 4.480 -0.008 0.000 0.263 171 M C 1.905 178.021 176.300 -0.307 0.000 1.062 171 M CA 1.789 56.858 55.300 -0.385 0.000 1.105 171 M CB -0.627 31.753 32.600 -0.367 0.000 1.385 171 M HN 0.122 nan 8.290 nan 0.000 0.417 172 T N 0.010 114.500 114.554 -0.108 0.000 2.777 172 T HA -0.075 4.270 4.350 -0.008 0.000 0.266 172 T C 1.912 176.644 174.700 0.054 0.000 1.040 172 T CA 1.292 63.438 62.100 0.077 0.000 1.141 172 T CB -0.162 68.801 68.868 0.159 0.000 0.868 172 T HN 0.417 nan 8.240 nan 0.000 0.444 173 R N 0.819 121.334 120.500 0.025 0.000 2.096 173 R HA -0.101 4.234 4.340 -0.008 0.000 0.240 173 R C 2.790 179.075 176.300 -0.024 0.000 1.139 173 R CA 1.275 57.359 56.100 -0.026 0.000 0.952 173 R CB -0.196 30.084 30.300 -0.032 0.000 0.854 173 R HN 0.399 nan 8.270 nan 0.000 0.436 174 Q N -0.365 119.414 119.800 -0.035 0.000 2.079 174 Q HA -0.158 4.177 4.340 -0.008 0.000 0.200 174 Q C 1.954 177.967 176.000 0.022 0.000 0.974 174 Q CA 1.600 57.400 55.803 -0.006 0.000 0.840 174 Q CB -0.321 28.318 28.738 -0.164 0.000 0.898 174 Q HN 0.660 nan 8.270 nan 0.000 0.430 175 H N -0.101 118.942 119.070 -0.044 0.000 2.457 175 H HA -0.039 4.512 4.556 -0.008 0.000 0.294 175 H C 2.136 177.456 175.328 -0.013 0.000 1.064 175 H CA 0.305 56.351 56.048 -0.003 0.000 1.330 175 H CB 0.247 30.115 29.762 0.177 0.000 1.395 175 H HN 0.057 nan 8.280 nan 0.000 0.541 176 L N -0.334 120.936 121.223 0.079 0.000 2.012 176 L HA -0.133 4.202 4.340 -0.008 0.000 0.210 176 L C 2.814 179.735 176.870 0.086 0.000 1.073 176 L CA 1.669 56.509 54.840 -0.001 0.000 0.748 176 L CB -0.519 41.394 42.059 -0.244 0.000 0.891 176 L HN 0.323 nan 8.230 nan 0.000 0.431 177 G N -1.645 107.205 108.800 0.084 0.000 2.421 177 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.217 177 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.217 177 G C 1.503 176.492 174.900 0.148 0.000 1.143 177 G CA 0.349 45.523 45.100 0.124 0.000 0.784 177 G HN 0.265 nan 8.290 nan 0.000 0.541 178 F N -0.172 119.739 119.950 -0.064 0.000 2.118 178 F HA 0.162 4.684 4.527 -0.008 0.000 0.293 178 F C 2.218 177.954 175.800 -0.107 0.000 1.102 178 F CA 1.042 58.913 58.000 -0.215 0.000 1.247 178 F CB -0.068 38.634 39.000 -0.497 0.000 1.017 178 F HN 0.211 nan 8.300 nan 0.000 0.475 179 W N -2.079 119.359 121.300 0.230 0.000 2.640 179 W HA -0.005 4.651 4.660 -0.007 0.000 0.268 179 W C 1.797 178.709 176.519 0.656 0.000 1.263 179 W CA 0.545 58.009 57.345 0.200 0.000 1.344 179 W CB -0.295 29.255 29.460 0.151 0.000 1.093 179 W HN 0.042 nan 8.180 nan 0.000 0.603 180 Y N -1.079 119.684 120.300 0.772 0.000 2.539 180 Y HA -0.007 4.538 4.550 -0.008 0.000 0.284 180 Y C 2.453 178.547 175.900 0.324 0.000 1.134 180 Y CA 1.048 59.547 58.100 0.665 0.000 1.251 180 Y CB -0.197 38.521 38.460 0.430 0.000 1.260 180 Y HN -0.207 nan 8.280 nan 0.000 0.528 181 T N -2.322 112.417 114.554 0.308 0.000 3.044 181 T HA 0.155 4.500 4.350 -0.008 0.000 0.260 181 T C 0.568 175.264 174.700 -0.006 0.000 1.019 181 T CA -0.227 61.889 62.100 0.027 0.000 0.921 181 T CB 0.020 68.896 68.868 0.013 0.000 1.053 181 T HN 0.157 nan 8.240 nan 0.000 0.533 182 L N 2.306 123.597 121.223 0.113 0.000 3.660 182 L HA -0.132 4.204 4.340 -0.008 0.000 0.440 182 L C -0.356 176.528 176.870 0.023 0.000 1.262 182 L CA 0.281 55.171 54.840 0.083 0.000 0.837 182 L CB -1.694 40.432 42.059 0.111 0.000 1.689 182 L HN 0.461 nan 8.230 nan 0.000 0.890 183 D N 0.788 121.209 120.400 0.035 0.000 2.401 183 D HA 0.152 4.787 4.640 -0.008 0.000 0.254 183 D C -1.145 175.150 176.300 -0.008 0.000 1.192 183 D CA -1.648 52.362 54.000 0.016 0.000 0.885 183 D CB 1.214 42.045 40.800 0.052 0.000 1.147 183 D HN 0.154 nan 8.370 nan 0.000 0.478 184 P HA -0.120 nan 4.420 nan 0.000 0.219 184 P C 0.835 178.089 177.300 -0.076 0.000 1.146 184 P CA 0.845 63.920 63.100 -0.042 0.000 0.808 184 P CB 0.306 31.975 31.700 -0.052 0.000 0.779 185 E N -0.798 119.287 120.200 -0.191 0.000 2.338 185 E HA -0.035 4.310 4.350 -0.008 0.000 0.197 185 E C 1.686 178.216 176.600 -0.117 0.000 1.007 185 E CA 0.904 57.062 56.400 -0.402 0.000 0.849 185 E CB -0.378 28.606 29.700 -1.193 0.000 0.774 185 E HN 0.238 nan 8.360 nan 0.000 0.506 186 A N 0.845 123.692 122.820 0.045 0.000 2.267 186 A HA 0.015 4.331 4.320 -0.008 0.000 0.213 186 A C 0.501 178.155 177.584 0.118 0.000 1.192 186 A CA -0.254 51.886 52.037 0.172 0.000 0.851 186 A CB 0.252 19.371 19.000 0.199 0.000 0.881 186 A HN -0.050 nan 8.150 nan 0.000 0.494 187 D N 0.158 120.625 120.400 0.112 0.000 2.472 187 D HA 0.340 4.975 4.640 -0.008 0.000 0.237 187 D C 1.302 177.577 176.300 -0.042 0.000 1.141 187 D CA 1.870 55.927 54.000 0.094 0.000 0.875 187 D CB 0.563 41.394 40.800 0.052 0.000 1.192 187 D HN 0.500 nan 8.370 nan 0.000 0.450 188 G N 1.480 110.268 108.800 -0.019 0.000 2.143 188 G HA2 -0.321 3.634 3.960 -0.008 0.000 0.249 188 G HA3 -0.321 3.634 3.960 -0.008 0.000 0.249 188 G C 0.986 175.605 174.900 -0.469 0.000 0.981 188 G CA 0.459 45.471 45.100 -0.147 0.000 0.665 188 G HN 0.494 nan 8.290 nan 0.000 0.528 189 L N -0.745 120.029 121.223 -0.748 0.000 2.127 189 L HA 0.153 4.489 4.340 -0.008 0.000 0.211 189 L C 1.840 178.254 176.870 -0.760 0.000 1.089 189 L CA 2.006 56.241 54.840 -1.008 0.000 0.757 189 L CB -0.297 41.058 42.059 -1.173 0.000 0.899 189 L HN 0.363 nan 8.230 nan 0.000 0.434 190 Y N -0.227 119.761 120.300 -0.521 0.000 2.708 190 Y HA 0.497 5.043 4.550 -0.007 0.000 0.287 190 Y C 1.507 177.348 175.900 -0.099 0.000 1.145 190 Y CA -0.037 57.941 58.100 -0.204 0.000 1.249 190 Y CB -0.304 38.035 38.460 -0.201 0.000 1.152 190 Y HN 0.286 nan 8.280 nan 0.000 0.532 191 G N 1.140 109.927 108.800 -0.022 0.000 2.574 191 G HA2 -0.388 3.567 3.960 -0.008 0.000 0.286 191 G HA3 -0.388 3.567 3.960 -0.008 0.000 0.286 191 G C 0.885 175.799 174.900 0.024 0.000 1.212 191 G CA 0.473 45.581 45.100 0.013 0.000 0.979 191 G HN 0.397 nan 8.290 nan 0.000 0.557 192 N N 2.180 120.894 118.700 0.024 0.000 2.383 192 N HA 0.098 4.833 4.740 -0.008 0.000 0.192 192 N C 2.016 177.524 175.510 -0.002 0.000 1.141 192 N CA 1.248 54.303 53.050 0.010 0.000 0.851 192 N CB 0.079 38.572 38.487 0.011 0.000 0.976 192 N HN 0.746 nan 8.380 nan 0.000 0.465 193 G N -0.019 108.794 108.800 0.022 0.000 2.421 193 G HA2 0.001 3.957 3.960 -0.008 0.000 0.217 193 G HA3 0.001 3.957 3.960 -0.008 0.000 0.217 193 G C 0.494 175.324 174.900 -0.116 0.000 1.143 193 G CA 0.495 45.599 45.100 0.006 0.000 0.784 193 G HN 0.126 nan 8.290 nan 0.000 0.541 194 V N 2.229 122.061 119.914 -0.137 0.000 2.577 194 V HA 0.359 4.475 4.120 -0.008 0.000 0.303 194 V C -2.027 173.976 176.094 -0.152 0.000 1.042 194 V CA -1.597 60.495 62.300 -0.347 0.000 0.872 194 V CB 2.546 34.282 31.823 -0.145 0.000 0.998 194 V HN 0.062 nan 8.190 nan 0.000 0.423 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 63.015 63.100 -0.141 0.000 0.800 195 P CB 0.000 31.614 31.700 -0.143 0.000 0.726