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 1pd5_1_G DATA FIRST_RESID 6 DATA SEQUENCE TGYTTVDISQ WHRKEHFEAF QSVAQCTYNQ TVQLDITAFL KTVKKNKHKF DATA SEQUENCE YPAFIHILAR LMNAHPEFRM AMKDGELVIW DSVHPCYTVF HEQTETFSSL DATA SEQUENCE WSEYHDDFRQ FLHIYSQDVA CYGENLAYFP KGFIENMFFV SANPWVSFTS DATA SEQUENCE FDLNVANMDN FFAPVFTMGK YYTQGDKVLM PLAIQVHHAV CDGFHVGRML DATA SEQUENCE NELQQYCDEW QGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.924 174.700 0.374 0.000 1.109 6 T CA 0.000 62.207 62.100 0.178 0.000 1.349 6 T CB 0.000 68.896 68.868 0.046 0.000 0.612 7 G N 0.392 109.371 108.800 0.299 0.000 2.395 7 G HA2 0.658 4.617 3.960 -0.001 0.000 0.283 7 G HA3 0.658 4.617 3.960 -0.001 0.000 0.283 7 G C -1.025 174.097 174.900 0.369 0.000 1.178 7 G CA -0.655 44.570 45.100 0.210 0.000 0.837 7 G HN 1.222 nan 8.290 nan 0.000 0.518 8 Y N -1.490 118.888 120.300 0.130 0.000 2.689 8 Y HA 0.765 5.315 4.550 -0.001 0.000 0.333 8 Y C -0.494 175.372 175.900 -0.056 0.000 1.208 8 Y CA -1.305 56.815 58.100 0.033 0.000 1.055 8 Y CB 1.451 39.838 38.460 -0.121 0.000 1.304 8 Y HN 0.677 nan 8.280 nan 0.000 0.455 9 T N 0.480 115.056 114.554 0.036 0.000 2.841 9 T HA 0.454 4.803 4.350 -0.001 0.000 0.285 9 T C -0.775 173.906 174.700 -0.031 0.000 0.991 9 T CA -0.431 61.633 62.100 -0.059 0.000 0.966 9 T CB 0.938 69.752 68.868 -0.090 0.000 0.962 9 T HN 0.852 nan 8.240 nan 0.000 0.438 10 T N 4.086 118.632 114.554 -0.014 0.000 2.928 10 T HA 0.267 4.616 4.350 -0.001 0.000 0.305 10 T C 0.434 175.027 174.700 -0.179 0.000 1.035 10 T CA -0.192 61.871 62.100 -0.062 0.000 1.145 10 T CB 0.431 69.290 68.868 -0.016 0.000 0.963 10 T HN 0.594 nan 8.240 nan 0.000 0.545 11 V N 3.484 123.235 119.914 -0.272 0.000 2.649 11 V HA 0.197 4.316 4.120 -0.001 0.000 0.292 11 V C 0.459 176.390 176.094 -0.272 0.000 1.055 11 V CA -0.519 61.544 62.300 -0.396 0.000 1.023 11 V CB 1.540 32.948 31.823 -0.693 0.000 0.992 11 V HN 0.899 nan 8.190 nan 0.000 0.480 12 D N 3.825 124.084 120.400 -0.236 0.000 2.485 12 D HA 0.252 4.891 4.640 -0.001 0.000 0.229 12 D C 0.870 177.125 176.300 -0.075 0.000 1.101 12 D CA -0.229 53.697 54.000 -0.122 0.000 0.906 12 D CB 0.553 41.302 40.800 -0.086 0.000 1.019 12 D HN 0.419 nan 8.370 nan 0.000 0.516 13 I N 2.000 122.553 120.570 -0.028 0.000 2.530 13 I HA -0.267 3.903 4.170 -0.001 0.000 0.257 13 I C 2.040 178.254 176.117 0.161 0.000 1.179 13 I CA 1.326 62.701 61.300 0.126 0.000 1.440 13 I CB -0.035 38.054 38.000 0.148 0.000 1.087 13 I HN 0.419 nan 8.210 nan 0.000 0.440 14 S N -0.600 115.144 115.700 0.073 0.000 2.503 14 S HA -0.014 4.456 4.470 -0.001 0.000 0.217 14 S C 1.577 176.195 174.600 0.030 0.000 0.999 14 S CA -0.069 58.164 58.200 0.056 0.000 0.914 14 S CB 0.061 63.279 63.200 0.030 0.000 0.782 14 S HN 0.348 nan 8.310 nan 0.000 0.520 15 Q N 0.234 120.044 119.800 0.015 0.000 2.282 15 Q HA 0.218 4.557 4.340 -0.001 0.000 0.205 15 Q C -0.931 175.053 176.000 -0.026 0.000 0.915 15 Q CA 0.086 55.869 55.803 -0.034 0.000 0.949 15 Q CB -0.314 28.393 28.738 -0.052 0.000 1.035 15 Q HN 0.726 nan 8.270 nan 0.000 0.484 16 W N 1.283 122.462 121.300 -0.201 0.000 2.417 16 W HA 0.289 4.948 4.660 -0.001 0.000 0.315 16 W C 0.684 177.126 176.519 -0.129 0.000 1.045 16 W CA -1.359 55.877 57.345 -0.182 0.000 1.221 16 W CB 0.579 29.961 29.460 -0.129 0.000 1.309 16 W HN 0.131 nan 8.180 nan 0.000 0.453 17 H N 3.561 122.658 119.070 0.045 0.000 2.456 17 H HA -0.037 4.519 4.556 -0.001 0.000 0.296 17 H C 1.401 176.596 175.328 -0.223 0.000 1.079 17 H CA 1.519 57.527 56.048 -0.066 0.000 1.322 17 H CB 0.307 30.046 29.762 -0.038 0.000 1.388 17 H HN 0.374 nan 8.280 nan 0.000 0.538 18 R N 0.761 120.917 120.500 -0.573 0.000 2.310 18 R HA 0.018 4.357 4.340 -0.001 0.000 0.202 18 R C 1.867 177.828 176.300 -0.566 0.000 0.933 18 R CA -0.161 55.513 56.100 -0.710 0.000 1.054 18 R CB 0.267 29.887 30.300 -1.134 0.000 0.985 18 R HN 0.191 nan 8.270 nan 0.000 0.489 19 K N 1.370 121.529 120.400 -0.401 0.000 2.067 19 K HA -0.332 3.987 4.320 -0.001 0.000 0.226 19 K C 1.914 178.529 176.600 0.024 0.000 1.046 19 K CA 2.464 58.734 56.287 -0.029 0.000 0.967 19 K CB -0.115 32.408 32.500 0.040 0.000 0.749 19 K HN 0.235 nan 8.250 nan 0.000 0.456 20 E N -0.789 119.409 120.200 -0.004 0.000 2.158 20 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 20 E C 1.844 178.339 176.600 -0.174 0.000 0.982 20 E CA 0.985 57.329 56.400 -0.094 0.000 0.823 20 E CB 0.091 29.700 29.700 -0.152 0.000 0.766 20 E HN 0.449 nan 8.360 nan 0.000 0.468 21 H N -0.271 118.719 119.070 -0.132 0.000 2.293 21 H HA -0.080 4.476 4.556 -0.001 0.000 0.300 21 H C 1.676 176.997 175.328 -0.011 0.000 1.082 21 H CA 1.699 57.691 56.048 -0.093 0.000 1.308 21 H CB -0.661 29.114 29.762 0.022 0.000 1.375 21 H HN 0.185 nan 8.280 nan 0.000 0.495 22 F N 1.565 121.497 119.950 -0.029 0.000 2.027 22 F HA -0.340 4.186 4.527 -0.001 0.000 0.297 22 F C 2.610 178.430 175.800 0.033 0.000 1.129 22 F CA 2.120 60.130 58.000 0.015 0.000 1.195 22 F CB -0.201 38.776 39.000 -0.038 0.000 0.960 22 F HN 0.205 nan 8.300 nan 0.000 0.485 23 E N -0.032 120.181 120.200 0.022 0.000 2.095 23 E HA -0.372 3.977 4.350 -0.001 0.000 0.212 23 E C 2.108 178.582 176.600 -0.211 0.000 1.044 23 E CA 1.736 58.071 56.400 -0.109 0.000 0.857 23 E CB -0.490 29.184 29.700 -0.044 0.000 0.764 23 E HN 0.519 nan 8.360 nan 0.000 0.462 24 A N -0.486 122.152 122.820 -0.303 0.000 1.969 24 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 24 A C 1.755 179.059 177.584 -0.467 0.000 1.169 24 A CA 0.976 52.743 52.037 -0.450 0.000 0.635 24 A CB -0.523 18.100 19.000 -0.628 0.000 0.810 24 A HN 0.374 nan 8.150 nan 0.000 0.445 25 F N -0.809 119.085 119.950 -0.093 0.000 2.797 25 F HA 0.059 4.585 4.527 -0.001 0.000 0.302 25 F C 2.204 178.019 175.800 0.024 0.000 1.130 25 F CA 0.160 58.154 58.000 -0.010 0.000 1.387 25 F CB 0.414 39.438 39.000 0.040 0.000 1.107 25 F HN 0.169 nan 8.300 nan 0.000 0.577 26 Q N -0.302 119.472 119.800 -0.043 0.000 2.356 26 Q HA 0.082 4.421 4.340 -0.001 0.000 0.205 26 Q C 1.390 177.376 176.000 -0.024 0.000 0.901 26 Q CA 0.645 56.398 55.803 -0.084 0.000 0.938 26 Q CB 0.550 29.064 28.738 -0.373 0.000 1.081 26 Q HN 0.465 nan 8.270 nan 0.000 0.517 27 S N -0.906 114.772 115.700 -0.037 0.000 3.657 27 S HA 0.068 4.538 4.470 -0.001 0.000 0.183 27 S C 1.657 176.254 174.600 -0.004 0.000 0.995 27 S CA 0.366 58.553 58.200 -0.021 0.000 1.333 27 S CB -0.749 62.420 63.200 -0.051 0.000 1.197 27 S HN -0.017 nan 8.310 nan 0.000 0.856 28 V N 0.759 120.651 119.914 -0.037 0.000 2.358 28 V HA 0.270 4.389 4.120 -0.001 0.000 0.246 28 V C 2.374 178.473 176.094 0.008 0.000 1.047 28 V CA 1.568 63.858 62.300 -0.017 0.000 1.035 28 V CB -1.735 30.070 31.823 -0.031 0.000 0.658 28 V HN 0.806 nan 8.190 nan 0.000 0.452 29 A N -0.491 122.317 122.820 -0.019 0.000 2.276 29 A HA 0.147 4.466 4.320 -0.001 0.000 0.212 29 A C 1.235 178.957 177.584 0.230 0.000 1.230 29 A CA 0.016 52.086 52.037 0.056 0.000 0.844 29 A CB -0.846 18.118 19.000 -0.060 0.000 0.860 29 A HN 0.707 nan 8.150 nan 0.000 0.486 30 Q N 0.564 120.481 119.800 0.195 0.000 3.251 30 Q HA 0.036 4.375 4.340 -0.001 0.000 0.380 30 Q C -0.060 176.066 176.000 0.210 0.000 1.047 30 Q CA 0.912 56.876 55.803 0.268 0.000 1.231 30 Q CB -0.277 28.587 28.738 0.210 0.000 1.012 30 Q HN 0.798 nan 8.270 nan 0.000 0.438 31 C N 0.679 120.067 119.300 0.147 0.000 3.323 31 C HA 0.882 5.341 4.460 -0.001 0.000 0.324 31 C C -0.293 174.587 174.990 -0.184 0.000 1.428 31 C CA -0.911 58.121 59.018 0.024 0.000 1.368 31 C CB 1.844 29.661 27.740 0.127 0.000 1.731 31 C HN 0.742 nan 8.230 nan 0.000 0.455 32 T N 0.363 114.861 114.554 -0.093 0.000 2.908 32 T HA 0.851 5.200 4.350 -0.001 0.000 0.290 32 T C -1.474 173.240 174.700 0.023 0.000 1.034 32 T CA -0.225 61.788 62.100 -0.145 0.000 1.010 32 T CB 1.176 70.006 68.868 -0.063 0.000 1.068 32 T HN 1.055 nan 8.240 nan 0.000 0.481 33 Y N 0.409 120.652 120.300 -0.095 0.000 2.553 33 Y HA 0.746 5.296 4.550 -0.001 0.000 0.347 33 Y C -0.786 175.090 175.900 -0.040 0.000 1.019 33 Y CA -1.304 56.754 58.100 -0.071 0.000 1.032 33 Y CB 1.061 39.459 38.460 -0.104 0.000 1.284 33 Y HN 0.494 nan 8.280 nan 0.000 0.466 34 N N 1.650 120.405 118.700 0.093 0.000 2.314 34 N HA 0.427 5.166 4.740 -0.001 0.000 0.304 34 N C -1.735 173.850 175.510 0.126 0.000 1.073 34 N CA -0.976 52.112 53.050 0.065 0.000 0.822 34 N CB 1.862 40.387 38.487 0.063 0.000 1.280 34 N HN 0.719 nan 8.380 nan 0.000 0.489 35 Q N 0.807 120.676 119.800 0.115 0.000 2.379 35 Q HA 0.524 4.864 4.340 -0.001 0.000 0.278 35 Q C -1.698 174.403 176.000 0.168 0.000 1.068 35 Q CA -0.676 55.210 55.803 0.138 0.000 0.816 35 Q CB 1.851 30.675 28.738 0.143 0.000 1.387 35 Q HN 0.422 nan 8.270 nan 0.000 0.413 36 T N 1.958 116.626 114.554 0.190 0.000 2.824 36 T HA 0.558 4.907 4.350 -0.001 0.000 0.282 36 T C -1.381 173.428 174.700 0.181 0.000 0.993 36 T CA -0.547 61.703 62.100 0.249 0.000 0.967 36 T CB 1.606 70.677 68.868 0.337 0.000 0.960 36 T HN 0.477 nan 8.240 nan 0.000 0.441 37 V N 3.134 123.147 119.914 0.165 0.000 2.876 37 V HA 0.531 4.650 4.120 -0.001 0.000 0.312 37 V C -1.327 174.822 176.094 0.092 0.000 1.085 37 V CA -0.800 61.567 62.300 0.112 0.000 0.945 37 V CB 2.235 34.114 31.823 0.094 0.000 1.017 37 V HN 0.700 nan 8.190 nan 0.000 0.428 38 Q N 5.110 124.953 119.800 0.072 0.000 2.490 38 Q HA 0.387 4.726 4.340 -0.001 0.000 0.226 38 Q C -0.377 175.624 176.000 0.002 0.000 1.132 38 Q CA 0.046 55.878 55.803 0.049 0.000 0.928 38 Q CB 0.967 29.761 28.738 0.094 0.000 1.299 38 Q HN 0.702 nan 8.270 nan 0.000 0.528 39 L N 1.666 122.882 121.223 -0.012 0.000 2.452 39 L HA 0.149 4.488 4.340 -0.001 0.000 0.267 39 L C 0.268 177.108 176.870 -0.049 0.000 1.188 39 L CA 0.060 54.895 54.840 -0.008 0.000 0.821 39 L CB 0.946 43.018 42.059 0.021 0.000 1.102 39 L HN 0.445 nan 8.230 nan 0.000 0.470 40 D N 4.141 124.523 120.400 -0.031 0.000 2.359 40 D HA 0.222 4.862 4.640 -0.001 0.000 0.230 40 D C 0.323 176.617 176.300 -0.011 0.000 1.118 40 D CA -0.331 53.642 54.000 -0.044 0.000 0.844 40 D CB 0.820 41.604 40.800 -0.027 0.000 1.059 40 D HN 0.460 nan 8.370 nan 0.000 0.493 41 I N 0.702 121.258 120.570 -0.023 0.000 3.856 41 I HA 0.188 4.357 4.170 -0.001 0.000 0.330 41 I C 1.157 177.315 176.117 0.069 0.000 1.546 41 I CA -0.577 60.772 61.300 0.081 0.000 1.132 41 I CB 0.445 38.529 38.000 0.140 0.000 1.157 41 I HN 0.016 nan 8.210 nan 0.000 0.440 42 T N 1.745 116.300 114.554 0.002 0.000 2.580 42 T HA -0.260 4.089 4.350 -0.001 0.000 0.265 42 T C 2.200 176.924 174.700 0.040 0.000 1.063 42 T CA 2.394 64.485 62.100 -0.016 0.000 1.170 42 T CB -0.352 68.503 68.868 -0.021 0.000 0.863 42 T HN 0.597 nan 8.240 nan 0.000 0.418 43 A N 0.976 123.844 122.820 0.080 0.000 1.883 43 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 43 A C 2.100 179.786 177.584 0.170 0.000 1.186 43 A CA 1.910 54.009 52.037 0.104 0.000 0.624 43 A CB -1.103 17.966 19.000 0.114 0.000 0.822 43 A HN 0.504 nan 8.150 nan 0.000 0.444 44 F N 0.165 120.176 119.950 0.102 0.000 2.102 44 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 44 F C 1.967 177.884 175.800 0.195 0.000 1.105 44 F CA 1.676 59.786 58.000 0.183 0.000 1.239 44 F CB -0.255 38.852 39.000 0.178 0.000 0.991 44 F HN 0.167 nan 8.300 nan 0.000 0.474 45 L N 0.367 121.705 121.223 0.192 0.000 2.042 45 L HA -0.287 4.053 4.340 -0.001 0.000 0.210 45 L C 2.324 179.173 176.870 -0.036 0.000 1.076 45 L CA 1.986 56.842 54.840 0.027 0.000 0.749 45 L CB -0.538 41.448 42.059 -0.122 0.000 0.893 45 L HN 0.212 nan 8.230 nan 0.000 0.432 46 K N -1.137 119.251 120.400 -0.020 0.000 2.097 46 K HA -0.127 4.193 4.320 -0.001 0.000 0.206 46 K C 1.838 178.406 176.600 -0.053 0.000 1.049 46 K CA 1.792 58.058 56.287 -0.034 0.000 0.933 46 K CB -0.205 32.280 32.500 -0.025 0.000 0.717 46 K HN 0.294 nan 8.250 nan 0.000 0.442 47 T N 0.366 114.887 114.554 -0.054 0.000 2.904 47 T HA -0.060 4.289 4.350 -0.001 0.000 0.267 47 T C 1.906 176.540 174.700 -0.109 0.000 1.059 47 T CA 0.756 62.792 62.100 -0.106 0.000 1.137 47 T CB -0.018 68.798 68.868 -0.086 0.000 0.879 47 T HN -0.053 nan 8.240 nan 0.000 0.467 48 V N 1.278 121.133 119.914 -0.098 0.000 2.407 48 V HA -0.078 4.041 4.120 -0.001 0.000 0.245 48 V C 2.358 178.444 176.094 -0.013 0.000 1.041 48 V CA 1.458 63.753 62.300 -0.009 0.000 1.040 48 V CB -0.270 31.505 31.823 -0.081 0.000 0.671 48 V HN 0.449 nan 8.190 nan 0.000 0.455 49 K N -0.484 119.898 120.400 -0.029 0.000 2.097 49 K HA -0.155 4.164 4.320 -0.001 0.000 0.205 49 K C 2.242 178.804 176.600 -0.063 0.000 1.050 49 K CA 0.981 57.252 56.287 -0.026 0.000 0.938 49 K CB -0.140 32.348 32.500 -0.019 0.000 0.718 49 K HN 0.125 nan 8.250 nan 0.000 0.442 50 K N 1.192 121.541 120.400 -0.086 0.000 1.991 50 K HA 0.047 4.366 4.320 -0.001 0.000 0.207 50 K C 0.986 177.497 176.600 -0.149 0.000 1.045 50 K CA 0.937 57.164 56.287 -0.101 0.000 0.937 50 K CB -0.400 32.043 32.500 -0.094 0.000 0.720 50 K HN 0.069 nan 8.250 nan 0.000 0.438 51 N N 0.722 119.287 118.700 -0.224 0.000 2.262 51 N HA -0.023 4.716 4.740 -0.001 0.000 0.260 51 N C -0.215 175.068 175.510 -0.380 0.000 1.305 51 N CA 0.271 53.104 53.050 -0.362 0.000 0.913 51 N CB 0.199 38.367 38.487 -0.533 0.000 1.116 51 N HN -0.058 nan 8.380 nan 0.000 0.512 52 K N 0.516 120.613 120.400 -0.506 0.000 3.084 52 K HA 0.201 4.520 4.320 -0.001 0.000 0.172 52 K C -1.065 175.470 176.600 -0.107 0.000 1.078 52 K CA -0.316 55.842 56.287 -0.215 0.000 0.875 52 K CB -0.026 32.408 32.500 -0.109 0.000 1.064 52 K HN 0.437 nan 8.250 nan 0.000 0.597 53 H N 0.746 119.878 119.070 0.103 0.000 2.483 53 H HA 0.255 4.810 4.556 -0.001 0.000 0.338 53 H C -0.004 175.422 175.328 0.162 0.000 1.152 53 H CA -0.527 55.627 56.048 0.175 0.000 1.264 53 H CB 1.103 31.041 29.762 0.294 0.000 1.510 53 H HN -0.023 nan 8.280 nan 0.000 0.530 54 K N 2.135 122.722 120.400 0.312 0.000 2.447 54 K HA -0.064 4.255 4.320 -0.001 0.000 0.281 54 K C 1.021 177.790 176.600 0.280 0.000 1.031 54 K CA 0.097 56.538 56.287 0.255 0.000 1.019 54 K CB 0.323 32.944 32.500 0.201 0.000 0.918 54 K HN 0.506 nan 8.250 nan 0.000 0.476 55 F N 3.837 123.895 119.950 0.179 0.000 2.069 55 F HA -0.344 4.183 4.527 -0.001 0.000 0.298 55 F C 2.069 178.054 175.800 0.308 0.000 1.113 55 F CA 1.688 59.816 58.000 0.214 0.000 1.214 55 F CB -0.312 38.820 39.000 0.220 0.000 0.978 55 F HN 0.647 nan 8.300 nan 0.000 0.474 56 Y N 2.154 122.597 120.300 0.238 0.000 2.014 56 Y HA -0.178 4.371 4.550 -0.001 0.000 0.270 56 Y C -0.531 175.341 175.900 -0.047 0.000 1.145 56 Y CA 1.901 60.070 58.100 0.115 0.000 1.106 56 Y CB -2.229 36.321 38.460 0.151 0.000 0.968 56 Y HN 0.051 nan 8.280 nan 0.000 0.484 57 P HA -0.175 nan 4.420 nan 0.000 0.216 57 P C 1.330 178.588 177.300 -0.071 0.000 1.150 57 P CA 2.455 65.215 63.100 -0.566 0.000 0.837 57 P CB -0.370 30.561 31.700 -1.282 0.000 0.786 58 A N -0.595 122.220 122.820 -0.008 0.000 1.940 58 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 58 A C 2.161 179.609 177.584 -0.226 0.000 1.176 58 A CA 1.404 53.334 52.037 -0.177 0.000 0.631 58 A CB -1.816 16.993 19.000 -0.317 0.000 0.814 58 A HN 0.160 nan 8.150 nan 0.000 0.446 59 F N 0.162 119.958 119.950 -0.257 0.000 2.163 59 F HA -0.046 4.481 4.527 -0.001 0.000 0.297 59 F C 1.927 177.498 175.800 -0.382 0.000 1.094 59 F CA 1.347 59.095 58.000 -0.419 0.000 1.290 59 F CB -0.167 38.509 39.000 -0.540 0.000 1.017 59 F HN 0.154 nan 8.300 nan 0.000 0.483 60 I N -0.274 120.209 120.570 -0.145 0.000 2.194 60 I HA -0.403 3.766 4.170 -0.001 0.000 0.246 60 I C 2.628 178.587 176.117 -0.264 0.000 1.093 60 I CA 1.920 63.117 61.300 -0.171 0.000 1.355 60 I CB -0.710 37.198 38.000 -0.153 0.000 1.046 60 I HN 0.292 nan 8.210 nan 0.000 0.413 61 H N 0.836 119.653 119.070 -0.422 0.000 2.389 61 H HA -0.128 4.427 4.556 -0.001 0.000 0.299 61 H C 2.404 177.479 175.328 -0.422 0.000 1.081 61 H CA 1.560 57.300 56.048 -0.514 0.000 1.345 61 H CB 0.173 29.751 29.762 -0.307 0.000 1.393 61 H HN 0.297 nan 8.280 nan 0.000 0.520 62 I N 0.799 120.993 120.570 -0.626 0.000 2.286 62 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 62 I C 2.387 178.129 176.117 -0.625 0.000 1.115 62 I CA 0.641 61.548 61.300 -0.655 0.000 1.392 62 I CB -0.106 37.416 38.000 -0.796 0.000 1.065 62 I HN 0.266 nan 8.210 nan 0.000 0.418 63 L N 0.438 121.226 121.223 -0.725 0.000 2.046 63 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 63 L C 2.822 179.382 176.870 -0.517 0.000 1.077 63 L CA 1.399 55.805 54.840 -0.723 0.000 0.747 63 L CB -0.821 40.793 42.059 -0.742 0.000 0.896 63 L HN 0.221 nan 8.230 nan 0.000 0.432 64 A N -0.139 122.512 122.820 -0.283 0.000 2.015 64 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 64 A C 2.397 179.640 177.584 -0.568 0.000 1.163 64 A CA 0.931 52.811 52.037 -0.262 0.000 0.646 64 A CB -0.347 18.647 19.000 -0.010 0.000 0.806 64 A HN 0.299 nan 8.150 nan 0.000 0.448 65 R N -0.449 119.795 120.500 -0.427 0.000 2.070 65 R HA -0.072 4.268 4.340 -0.001 0.000 0.232 65 R C 2.067 178.238 176.300 -0.215 0.000 1.138 65 R CA 1.559 57.490 56.100 -0.282 0.000 0.936 65 R CB -0.740 29.433 30.300 -0.211 0.000 0.839 65 R HN 0.497 nan 8.270 nan 0.000 0.429 66 L N 0.398 121.486 121.223 -0.225 0.000 2.012 66 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 66 L C 2.564 179.353 176.870 -0.135 0.000 1.073 66 L CA 1.069 55.829 54.840 -0.134 0.000 0.748 66 L CB -0.436 41.453 42.059 -0.283 0.000 0.891 66 L HN 0.144 nan 8.230 nan 0.000 0.431 67 M N -0.639 118.703 119.600 -0.430 0.000 2.195 67 M HA -0.197 4.282 4.480 -0.001 0.000 0.260 67 M C 1.497 177.672 176.300 -0.208 0.000 1.066 67 M CA 1.451 56.506 55.300 -0.409 0.000 1.089 67 M CB -1.309 30.750 32.600 -0.902 0.000 1.377 67 M HN 0.253 nan 8.290 nan 0.000 0.411 68 N N -0.439 118.065 118.700 -0.327 0.000 2.268 68 N HA 0.256 4.995 4.740 -0.001 0.000 0.204 68 N C 0.785 176.199 175.510 -0.160 0.000 1.124 68 N CA 0.468 53.340 53.050 -0.296 0.000 0.838 68 N CB 0.497 38.645 38.487 -0.564 0.000 0.994 68 N HN 0.320 nan 8.380 nan 0.000 0.489 69 A N -0.340 122.408 122.820 -0.121 0.000 2.469 69 A HA 0.161 4.480 4.320 -0.001 0.000 0.245 69 A C -0.057 177.213 177.584 -0.524 0.000 1.221 69 A CA 0.038 51.916 52.037 -0.264 0.000 0.946 69 A CB 0.276 19.125 19.000 -0.251 0.000 1.049 69 A HN 0.177 nan 8.150 nan 0.000 0.529 70 H N -0.175 118.925 119.070 0.049 0.000 2.840 70 H HA 0.205 4.760 4.556 -0.001 0.000 0.340 70 H C -2.246 173.062 175.328 -0.034 0.000 1.004 70 H CA -1.435 54.626 56.048 0.021 0.000 1.288 70 H CB 1.999 31.775 29.762 0.024 0.000 1.607 70 H HN 0.059 nan 8.280 nan 0.000 0.522 71 P HA -0.194 nan 4.420 nan 0.000 0.221 71 P C 1.120 178.347 177.300 -0.123 0.000 1.145 71 P CA 1.113 64.184 63.100 -0.048 0.000 0.795 71 P CB 0.406 32.063 31.700 -0.072 0.000 0.775 72 E N -0.051 119.999 120.200 -0.249 0.000 2.338 72 E HA -0.130 4.220 4.350 -0.001 0.000 0.197 72 E C 1.327 177.688 176.600 -0.398 0.000 1.007 72 E CA 0.748 56.893 56.400 -0.425 0.000 0.849 72 E CB -1.126 28.143 29.700 -0.718 0.000 0.774 72 E HN 0.373 nan 8.360 nan 0.000 0.506 73 F N 0.767 120.678 119.950 -0.066 0.000 2.727 73 F HA 0.292 4.818 4.527 -0.001 0.000 0.302 73 F C 1.706 177.485 175.800 -0.034 0.000 1.097 73 F CA -0.263 57.689 58.000 -0.080 0.000 1.330 73 F CB 0.426 39.357 39.000 -0.115 0.000 1.084 73 F HN -0.142 nan 8.300 nan 0.000 0.578 74 R N -0.418 120.154 120.500 0.120 0.000 2.596 74 R HA 0.290 4.629 4.340 -0.001 0.000 0.369 74 R C 0.291 176.635 176.300 0.074 0.000 1.042 74 R CA -0.165 56.037 56.100 0.171 0.000 1.120 74 R CB 0.371 30.770 30.300 0.165 0.000 1.353 74 R HN 0.234 nan 8.270 nan 0.000 0.564 75 M N 0.829 120.424 119.600 -0.009 0.000 2.157 75 M HA 0.415 4.894 4.480 -0.001 0.000 0.304 75 M C 0.078 176.421 176.300 0.073 0.000 1.171 75 M CA 0.121 55.365 55.300 -0.093 0.000 1.157 75 M CB 1.004 33.499 32.600 -0.175 0.000 1.403 75 M HN 0.135 nan 8.290 nan 0.000 0.473 76 A N 1.576 124.428 122.820 0.054 0.000 2.585 76 A HA 0.570 4.890 4.320 -0.001 0.000 0.299 76 A C -1.663 175.901 177.584 -0.033 0.000 1.047 76 A CA -0.811 51.260 52.037 0.058 0.000 0.723 76 A CB 1.055 20.006 19.000 -0.083 0.000 1.275 76 A HN 0.716 nan 8.150 nan 0.000 0.408 77 M N 1.978 121.562 119.600 -0.026 0.000 2.188 77 M HA 0.585 5.065 4.480 -0.001 0.000 0.357 77 M C -0.178 176.067 176.300 -0.092 0.000 1.204 77 M CA 0.108 55.386 55.300 -0.036 0.000 1.095 77 M CB 0.507 33.089 32.600 -0.030 0.000 1.604 77 M HN 0.653 nan 8.290 nan 0.000 0.464 78 K N 3.580 123.894 120.400 -0.143 0.000 2.535 78 K HA 0.351 4.671 4.320 -0.001 0.000 0.250 78 K C -1.210 175.327 176.600 -0.105 0.000 0.948 78 K CA -0.473 55.731 56.287 -0.137 0.000 0.796 78 K CB 1.123 33.481 32.500 -0.237 0.000 1.216 78 K HN 0.731 nan 8.250 nan 0.000 0.432 79 D N 3.508 123.880 120.400 -0.047 0.000 2.686 79 D HA -0.200 4.439 4.640 -0.001 0.000 0.235 79 D C 0.746 177.039 176.300 -0.011 0.000 1.160 79 D CA 1.843 55.831 54.000 -0.021 0.000 0.645 79 D CB -1.157 39.635 40.800 -0.014 0.000 1.039 79 D HN 1.185 nan 8.370 nan 0.000 0.423 80 G N 0.088 108.885 108.800 -0.004 0.000 2.186 80 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.266 80 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.266 80 G C 0.050 174.965 174.900 0.026 0.000 0.982 80 G CA 0.987 46.097 45.100 0.016 0.000 0.670 80 G HN 0.561 nan 8.290 nan 0.000 0.533 81 E N -0.519 119.678 120.200 -0.006 0.000 2.199 81 E HA 0.521 4.871 4.350 -0.001 0.000 0.265 81 E C -0.242 176.321 176.600 -0.062 0.000 0.882 81 E CA -1.170 55.218 56.400 -0.020 0.000 0.759 81 E CB 2.196 31.872 29.700 -0.041 0.000 1.148 81 E HN 0.147 nan 8.360 nan 0.000 0.412 82 L N 3.263 124.461 121.223 -0.041 0.000 2.485 82 L HA 0.149 4.488 4.340 -0.001 0.000 0.275 82 L C -0.890 175.834 176.870 -0.243 0.000 1.207 82 L CA 0.414 55.188 54.840 -0.111 0.000 0.855 82 L CB 0.771 42.695 42.059 -0.225 0.000 1.114 82 L HN 0.349 nan 8.230 nan 0.000 0.485 83 V N 5.781 125.502 119.914 -0.322 0.000 3.012 83 V HA 0.436 4.555 4.120 -0.001 0.000 0.307 83 V C -0.536 175.284 176.094 -0.456 0.000 1.166 83 V CA -0.605 61.451 62.300 -0.407 0.000 0.974 83 V CB 2.320 33.778 31.823 -0.608 0.000 1.040 83 V HN 0.601 nan 8.190 nan 0.000 0.428 84 I N 3.003 123.356 120.570 -0.362 0.000 2.328 84 I HA 0.310 4.479 4.170 -0.001 0.000 0.287 84 I C -0.493 175.510 176.117 -0.190 0.000 1.012 84 I CA -0.212 60.914 61.300 -0.289 0.000 1.195 84 I CB 0.975 38.849 38.000 -0.210 0.000 1.350 84 I HN 0.585 nan 8.210 nan 0.000 0.464 85 W N 5.359 126.670 121.300 0.019 0.000 2.170 85 W HA 0.034 4.694 4.660 -0.001 0.000 0.342 85 W C 1.333 177.859 176.519 0.011 0.000 1.294 85 W CA -0.514 56.860 57.345 0.048 0.000 1.246 85 W CB 0.333 29.800 29.460 0.011 0.000 1.156 85 W HN 0.519 nan 8.180 nan 0.000 0.572 86 D N 0.814 121.412 120.400 0.329 0.000 2.158 86 D HA -0.123 4.517 4.640 -0.001 0.000 0.197 86 D C 0.244 176.593 176.300 0.081 0.000 0.995 86 D CA 1.382 55.474 54.000 0.154 0.000 0.846 86 D CB 0.057 40.932 40.800 0.126 0.000 0.941 86 D HN 0.096 nan 8.370 nan 0.000 0.456 87 S N -1.031 114.701 115.700 0.054 0.000 2.562 87 S HA 0.385 4.854 4.470 -0.001 0.000 0.274 87 S C -0.742 173.715 174.600 -0.239 0.000 1.160 87 S CA -0.935 57.182 58.200 -0.138 0.000 0.933 87 S CB 2.176 65.255 63.200 -0.202 0.000 1.100 87 S HN 0.036 nan 8.310 nan 0.000 0.468 88 V N 1.710 121.471 119.914 -0.255 0.000 2.532 88 V HA 0.691 4.810 4.120 -0.001 0.000 0.295 88 V C -0.716 175.245 176.094 -0.222 0.000 1.041 88 V CA -0.523 61.651 62.300 -0.210 0.000 0.926 88 V CB 1.257 33.100 31.823 0.032 0.000 0.992 88 V HN 0.879 nan 8.190 nan 0.000 0.457 89 H N 4.293 123.423 119.070 0.100 0.000 2.459 89 H HA 0.486 5.041 4.556 -0.001 0.000 0.332 89 H C -2.590 172.787 175.328 0.082 0.000 1.094 89 H CA -2.011 54.148 56.048 0.186 0.000 1.224 89 H CB 2.200 32.038 29.762 0.125 0.000 1.449 89 H HN 0.564 nan 8.280 nan 0.000 0.484 90 P HA -0.024 nan 4.420 nan 0.000 0.271 90 P C -0.113 177.193 177.300 0.009 0.000 1.220 90 P CA -0.060 62.879 63.100 -0.268 0.000 0.768 90 P CB 0.639 32.373 31.700 0.056 0.000 0.848 91 C N 6.898 126.063 119.300 -0.226 0.000 2.271 91 C HA 0.616 5.075 4.460 -0.001 0.000 0.323 91 C C -0.478 174.556 174.990 0.074 0.000 1.245 91 C CA -0.419 58.568 59.018 -0.051 0.000 1.548 91 C CB -1.725 25.954 27.740 -0.102 0.000 2.214 91 C HN 0.603 nan 8.230 nan 0.000 0.477 92 Y N 2.588 123.001 120.300 0.189 0.000 2.598 92 Y HA 0.802 5.352 4.550 -0.001 0.000 0.340 92 Y C 0.246 176.338 175.900 0.320 0.000 1.038 92 Y CA -1.073 57.176 58.100 0.249 0.000 1.100 92 Y CB 0.294 38.845 38.460 0.152 0.000 1.281 92 Y HN 0.530 nan 8.280 nan 0.000 0.488 93 T N -0.490 114.451 114.554 0.645 0.000 2.882 93 T HA 0.642 4.992 4.350 -0.001 0.000 0.287 93 T C -0.850 174.186 174.700 0.559 0.000 0.992 93 T CA -0.709 61.669 62.100 0.463 0.000 1.076 93 T CB 1.401 70.420 68.868 0.251 0.000 0.961 93 T HN 0.647 nan 8.240 nan 0.000 0.490 94 V N 3.450 123.597 119.914 0.389 0.000 2.531 94 V HA 0.527 4.647 4.120 -0.001 0.000 0.301 94 V C -1.032 175.113 176.094 0.085 0.000 1.034 94 V CA -0.993 61.477 62.300 0.283 0.000 0.865 94 V CB 1.433 33.409 31.823 0.255 0.000 0.995 94 V HN 0.921 nan 8.190 nan 0.000 0.424 95 F N 5.513 125.429 119.950 -0.055 0.000 2.404 95 F HA 0.592 5.118 4.527 -0.001 0.000 0.339 95 F C 0.052 175.761 175.800 -0.152 0.000 1.105 95 F CA -0.335 57.634 58.000 -0.052 0.000 1.087 95 F CB 0.861 39.929 39.000 0.114 0.000 1.143 95 F HN 0.513 nan 8.300 nan 0.000 0.491 96 H N 6.458 125.038 119.070 -0.816 0.000 2.595 96 H HA 0.191 4.746 4.556 -0.001 0.000 0.313 96 H C 0.780 175.657 175.328 -0.752 0.000 1.023 96 H CA -0.481 55.245 56.048 -0.537 0.000 1.218 96 H CB 1.278 30.878 29.762 -0.270 0.000 1.403 96 H HN 0.687 nan 8.280 nan 0.000 0.477 97 E N 2.584 122.617 120.200 -0.279 0.000 2.065 97 E HA -0.242 4.107 4.350 -0.001 0.000 0.201 97 E C 1.536 178.114 176.600 -0.036 0.000 1.016 97 E CA 1.356 57.725 56.400 -0.051 0.000 0.818 97 E CB 0.090 29.837 29.700 0.078 0.000 0.749 97 E HN 0.700 nan 8.360 nan 0.000 0.453 98 Q N -0.321 119.464 119.800 -0.025 0.000 2.156 98 Q HA -0.184 4.155 4.340 -0.001 0.000 0.211 98 Q C 1.959 177.945 176.000 -0.024 0.000 0.995 98 Q CA 2.246 58.039 55.803 -0.017 0.000 0.877 98 Q CB -0.424 28.293 28.738 -0.034 0.000 0.920 98 Q HN 0.439 nan 8.270 nan 0.000 0.416 99 T N -4.491 110.034 114.554 -0.048 0.000 3.016 99 T HA 0.211 4.560 4.350 -0.001 0.000 0.271 99 T C -0.188 174.505 174.700 -0.011 0.000 0.968 99 T CA -0.009 62.074 62.100 -0.029 0.000 0.891 99 T CB 0.477 69.320 68.868 -0.042 0.000 1.149 99 T HN 0.336 nan 8.240 nan 0.000 0.524 100 E N 1.722 121.886 120.200 -0.060 0.000 2.416 100 E HA -0.166 4.183 4.350 -0.001 0.000 0.249 100 E C -0.178 176.504 176.600 0.137 0.000 1.124 100 E CA 0.696 57.141 56.400 0.074 0.000 0.732 100 E CB -2.386 27.402 29.700 0.148 0.000 1.286 100 E HN 0.866 nan 8.360 nan 0.000 0.394 101 T N -2.117 112.464 114.554 0.046 0.000 2.888 101 T HA 0.797 5.146 4.350 -0.001 0.000 0.288 101 T C -0.211 174.635 174.700 0.244 0.000 1.063 101 T CA -0.935 61.261 62.100 0.161 0.000 1.010 101 T CB 1.799 70.699 68.868 0.052 0.000 1.214 101 T HN 0.273 nan 8.240 nan 0.000 0.533 102 F N -1.076 118.977 119.950 0.171 0.000 2.654 102 F HA 0.922 5.449 4.527 -0.001 0.000 0.334 102 F C -0.747 175.140 175.800 0.146 0.000 1.078 102 F CA -1.109 56.955 58.000 0.108 0.000 0.986 102 F CB 1.434 40.587 39.000 0.255 0.000 1.362 102 F HN 0.669 nan 8.300 nan 0.000 0.498 103 S N -0.241 115.580 115.700 0.201 0.000 2.595 103 S HA 0.650 5.120 4.470 -0.001 0.000 0.281 103 S C -1.372 173.324 174.600 0.161 0.000 1.117 103 S CA -0.903 57.355 58.200 0.097 0.000 0.873 103 S CB 1.788 65.069 63.200 0.134 0.000 1.108 103 S HN 0.668 nan 8.310 nan 0.000 0.477 104 S N 1.586 117.162 115.700 -0.207 0.000 2.456 104 S HA 0.615 5.085 4.470 -0.001 0.000 0.316 104 S C -0.840 173.510 174.600 -0.416 0.000 1.089 104 S CA -0.568 57.439 58.200 -0.322 0.000 1.101 104 S CB 0.219 62.956 63.200 -0.771 0.000 0.995 104 S HN 0.462 nan 8.310 nan 0.000 0.468 105 L N 3.847 124.830 121.223 -0.400 0.000 2.341 105 L HA 0.738 5.077 4.340 -0.001 0.000 0.267 105 L C -0.789 175.715 176.870 -0.610 0.000 1.009 105 L CA -0.829 53.692 54.840 -0.532 0.000 0.819 105 L CB 1.603 43.303 42.059 -0.597 0.000 1.323 105 L HN 0.713 nan 8.230 nan 0.000 0.425 106 W N 0.995 122.069 121.300 -0.376 0.000 2.882 106 W HA 0.785 5.445 4.660 -0.001 0.000 0.345 106 W C -1.499 174.985 176.519 -0.058 0.000 1.125 106 W CA -0.980 56.231 57.345 -0.223 0.000 1.167 106 W CB 1.468 30.877 29.460 -0.085 0.000 1.431 106 W HN 0.345 nan 8.180 nan 0.000 0.543 107 S N 0.991 116.960 115.700 0.449 0.000 2.572 107 S HA 0.108 4.577 4.470 -0.001 0.000 0.274 107 S C -0.899 174.047 174.600 0.577 0.000 1.150 107 S CA -0.710 57.678 58.200 0.314 0.000 0.944 107 S CB 2.104 65.463 63.200 0.265 0.000 1.071 107 S HN 0.490 nan 8.310 nan 0.000 0.479 108 E N 2.465 122.916 120.200 0.417 0.000 2.493 108 E HA -0.022 4.328 4.350 -0.001 0.000 0.255 108 E C -0.792 176.215 176.600 0.678 0.000 0.999 108 E CA -0.090 56.520 56.400 0.349 0.000 0.934 108 E CB 0.303 30.096 29.700 0.155 0.000 0.940 108 E HN 0.592 nan 8.360 nan 0.000 0.473 109 Y N 5.448 126.260 120.300 0.853 0.000 2.702 109 Y HA -0.031 4.518 4.550 -0.001 0.000 0.336 109 Y C -0.639 175.401 175.900 0.234 0.000 1.235 109 Y CA 0.591 59.021 58.100 0.551 0.000 1.492 109 Y CB 0.413 39.027 38.460 0.255 0.000 1.308 109 Y HN 0.510 nan 8.280 nan 0.000 0.589 110 H N 5.412 124.166 119.070 -0.527 0.000 2.865 110 H HA 0.103 4.659 4.556 -0.001 0.000 0.362 110 H C 0.371 175.283 175.328 -0.692 0.000 1.114 110 H CA -0.655 55.084 56.048 -0.515 0.000 1.208 110 H CB 1.918 31.619 29.762 -0.102 0.000 1.727 110 H HN 0.822 nan 8.280 nan 0.000 0.534 111 D N 0.894 121.101 120.400 -0.322 0.000 2.133 111 D HA -0.159 4.481 4.640 -0.001 0.000 0.195 111 D C 0.255 176.671 176.300 0.193 0.000 0.997 111 D CA 1.444 55.442 54.000 -0.002 0.000 0.840 111 D CB 0.385 41.245 40.800 0.100 0.000 0.947 111 D HN 0.505 nan 8.370 nan 0.000 0.452 112 D N -0.254 120.226 120.400 0.135 0.000 2.338 112 D HA -0.073 4.566 4.640 -0.001 0.000 0.255 112 D C 0.984 177.326 176.300 0.070 0.000 1.237 112 D CA -0.335 53.747 54.000 0.138 0.000 0.883 112 D CB 0.649 41.486 40.800 0.062 0.000 1.087 112 D HN -0.046 nan 8.370 nan 0.000 0.485 113 F N 5.538 125.485 119.950 -0.005 0.000 2.192 113 F HA -0.191 4.336 4.527 -0.001 0.000 0.301 113 F C 1.933 177.664 175.800 -0.114 0.000 1.079 113 F CA 1.311 59.141 58.000 -0.282 0.000 1.303 113 F CB 0.220 39.236 39.000 0.026 0.000 1.024 113 F HN 0.357 nan 8.300 nan 0.000 0.494 114 R N -0.085 120.278 120.500 -0.229 0.000 2.193 114 R HA -0.052 4.287 4.340 -0.001 0.000 0.213 114 R C 2.117 178.266 176.300 -0.251 0.000 1.055 114 R CA 0.735 56.647 56.100 -0.314 0.000 0.995 114 R CB -0.639 29.640 30.300 -0.035 0.000 0.893 114 R HN 0.485 nan 8.270 nan 0.000 0.459 115 Q N -0.366 119.327 119.800 -0.178 0.000 2.123 115 Q HA -0.054 4.285 4.340 -0.001 0.000 0.196 115 Q C 1.807 177.732 176.000 -0.125 0.000 0.958 115 Q CA 0.822 56.538 55.803 -0.146 0.000 0.841 115 Q CB -0.051 28.595 28.738 -0.153 0.000 0.915 115 Q HN 0.153 nan 8.270 nan 0.000 0.455 116 F N 1.474 121.251 119.950 -0.287 0.000 2.069 116 F HA -0.296 4.230 4.527 -0.001 0.000 0.298 116 F C 2.051 177.737 175.800 -0.191 0.000 1.113 116 F CA 1.178 59.047 58.000 -0.217 0.000 1.214 116 F CB -0.531 38.219 39.000 -0.416 0.000 0.978 116 F HN 0.062 nan 8.300 nan 0.000 0.474 117 L N 0.361 121.313 121.223 -0.451 0.000 2.034 117 L HA -0.331 4.009 4.340 -0.001 0.000 0.217 117 L C 2.696 179.453 176.870 -0.189 0.000 1.077 117 L CA 2.473 57.052 54.840 -0.435 0.000 0.769 117 L CB -1.279 40.402 42.059 -0.629 0.000 0.890 117 L HN 0.376 nan 8.230 nan 0.000 0.435 118 H N -0.532 118.394 119.070 -0.240 0.000 2.326 118 H HA -0.094 4.461 4.556 -0.001 0.000 0.301 118 H C 2.283 177.528 175.328 -0.138 0.000 1.081 118 H CA 2.131 58.089 56.048 -0.149 0.000 1.334 118 H CB 0.045 29.726 29.762 -0.135 0.000 1.385 118 H HN 0.321 nan 8.280 nan 0.000 0.504 119 I N 0.187 120.760 120.570 0.005 0.000 2.179 119 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 119 I C 2.518 178.578 176.117 -0.095 0.000 1.088 119 I CA 1.420 62.694 61.300 -0.044 0.000 1.357 119 I CB -1.187 36.764 38.000 -0.081 0.000 1.051 119 I HN 0.256 nan 8.210 nan 0.000 0.409 120 Y N 2.175 122.230 120.300 -0.409 0.000 2.151 120 Y HA -0.309 4.241 4.550 -0.001 0.000 0.284 120 Y C 2.837 178.649 175.900 -0.147 0.000 1.166 120 Y CA 2.253 60.136 58.100 -0.363 0.000 1.163 120 Y CB -0.189 37.919 38.460 -0.587 0.000 0.974 120 Y HN 0.063 nan 8.280 nan 0.000 0.511 121 S N 0.388 116.148 115.700 0.100 0.000 2.402 121 S HA -0.222 4.248 4.470 -0.001 0.000 0.229 121 S C 1.713 176.286 174.600 -0.044 0.000 1.021 121 S CA 1.484 59.722 58.200 0.063 0.000 0.974 121 S CB -0.320 62.904 63.200 0.040 0.000 0.800 121 S HN 0.632 nan 8.310 nan 0.000 0.484 122 Q N 0.955 120.728 119.800 -0.045 0.000 2.119 122 Q HA -0.121 4.219 4.340 -0.001 0.000 0.201 122 Q C 1.354 177.296 176.000 -0.096 0.000 0.972 122 Q CA 1.089 56.857 55.803 -0.059 0.000 0.847 122 Q CB -0.282 28.447 28.738 -0.014 0.000 0.903 122 Q HN 0.457 nan 8.270 nan 0.000 0.433 123 D N 0.594 120.935 120.400 -0.098 0.000 2.084 123 D HA -0.111 4.528 4.640 -0.001 0.000 0.196 123 D C 2.086 178.362 176.300 -0.040 0.000 0.985 123 D CA 1.030 55.004 54.000 -0.044 0.000 0.826 123 D CB -0.126 40.617 40.800 -0.096 0.000 0.978 123 D HN 0.026 nan 8.370 nan 0.000 0.456 124 V N 1.344 121.152 119.914 -0.177 0.000 2.490 124 V HA -0.190 3.929 4.120 -0.001 0.000 0.250 124 V C 2.382 178.453 176.094 -0.038 0.000 1.061 124 V CA 1.687 63.924 62.300 -0.106 0.000 1.064 124 V CB -0.550 31.159 31.823 -0.190 0.000 0.670 124 V HN 0.178 nan 8.190 nan 0.000 0.461 125 A N -1.572 121.209 122.820 -0.065 0.000 1.970 125 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 125 A C 2.341 179.855 177.584 -0.117 0.000 1.170 125 A CA 1.494 53.492 52.037 -0.063 0.000 0.645 125 A CB -0.905 18.058 19.000 -0.061 0.000 0.816 125 A HN 0.580 nan 8.150 nan 0.000 0.447 126 C N -1.953 117.217 119.300 -0.217 0.000 2.446 126 C HA -0.009 4.450 4.460 -0.001 0.000 0.277 126 C C 2.153 176.883 174.990 -0.433 0.000 1.275 126 C CA 1.216 59.980 59.018 -0.423 0.000 1.727 126 C CB -1.023 26.301 27.740 -0.694 0.000 2.010 126 C HN 0.661 nan 8.230 nan 0.000 0.486 127 Y N -0.055 120.205 120.300 -0.068 0.000 2.445 127 Y HA 0.294 4.843 4.550 -0.001 0.000 0.247 127 Y C 2.366 178.264 175.900 -0.003 0.000 1.129 127 Y CA 0.548 58.614 58.100 -0.056 0.000 1.251 127 Y CB -0.821 37.578 38.460 -0.102 0.000 1.176 127 Y HN 0.287 nan 8.280 nan 0.000 0.522 128 G N 0.203 109.088 108.800 0.141 0.000 2.498 128 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.219 128 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.219 128 G C 1.287 176.321 174.900 0.225 0.000 1.119 128 G CA 0.937 46.139 45.100 0.170 0.000 0.766 128 G HN 0.296 nan 8.290 nan 0.000 0.552 129 E N -0.027 120.242 120.200 0.115 0.000 2.526 129 E HA 0.037 4.387 4.350 -0.001 0.000 0.208 129 E C 0.040 176.582 176.600 -0.097 0.000 0.997 129 E CA -0.395 56.012 56.400 0.011 0.000 0.961 129 E CB 0.292 29.985 29.700 -0.013 0.000 1.030 129 E HN 0.261 nan 8.360 nan 0.000 0.483 130 N N 1.715 120.409 118.700 -0.009 0.000 2.408 130 N HA 0.076 4.816 4.740 -0.001 0.000 0.257 130 N C 0.711 176.162 175.510 -0.097 0.000 1.064 130 N CA -0.036 52.999 53.050 -0.024 0.000 0.952 130 N CB 0.956 39.497 38.487 0.091 0.000 1.093 130 N HN 0.031 nan 8.380 nan 0.000 0.490 131 L N 2.126 123.253 121.223 -0.160 0.000 2.610 131 L HA 0.143 4.483 4.340 -0.001 0.000 0.232 131 L C 1.356 178.211 176.870 -0.026 0.000 1.149 131 L CA -0.107 54.630 54.840 -0.172 0.000 0.872 131 L CB -0.575 41.373 42.059 -0.184 0.000 0.992 131 L HN 0.455 nan 8.230 nan 0.000 0.447 132 A N -0.820 122.011 122.820 0.018 0.000 2.386 132 A HA -0.012 4.307 4.320 -0.001 0.000 0.246 132 A C 0.829 178.472 177.584 0.097 0.000 1.089 132 A CA -0.108 51.968 52.037 0.065 0.000 0.790 132 A CB 0.065 19.108 19.000 0.070 0.000 1.042 132 A HN 0.236 nan 8.150 nan 0.000 0.497 133 Y N 0.443 120.727 120.300 -0.027 0.000 2.153 133 Y HA 0.033 4.582 4.550 -0.001 0.000 0.289 133 Y C 0.148 175.887 175.900 -0.269 0.000 1.127 133 Y CA 1.002 59.023 58.100 -0.132 0.000 1.131 133 Y CB -0.242 38.219 38.460 0.002 0.000 0.995 133 Y HN 0.427 nan 8.280 nan 0.000 0.505 134 F N 1.533 121.448 119.950 -0.058 0.000 2.334 134 F HA 0.356 4.882 4.527 -0.001 0.000 0.343 134 F C -1.698 174.056 175.800 -0.077 0.000 1.136 134 F CA -2.496 55.451 58.000 -0.089 0.000 1.237 134 F CB 0.777 39.752 39.000 -0.043 0.000 1.525 134 F HN -0.056 nan 8.300 nan 0.000 0.528 135 P HA -0.196 nan 4.420 nan 0.000 0.216 135 P C 0.986 178.109 177.300 -0.295 0.000 1.153 135 P CA 1.628 64.661 63.100 -0.111 0.000 0.858 135 P CB 0.241 31.873 31.700 -0.113 0.000 0.789 136 K N -1.257 118.850 120.400 -0.490 0.000 2.397 136 K HA 0.346 4.666 4.320 -0.001 0.000 0.202 136 K C 0.637 177.186 176.600 -0.086 0.000 1.022 136 K CA 0.204 56.126 56.287 -0.608 0.000 1.141 136 K CB 0.216 32.108 32.500 -1.013 0.000 0.857 136 K HN 0.172 nan 8.250 nan 0.000 0.514 137 G N 1.641 110.504 108.800 0.104 0.000 2.756 137 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.678 137 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.678 137 G C -0.578 174.599 174.900 0.461 0.000 1.349 137 G CA -0.588 44.616 45.100 0.172 0.000 0.847 137 G HN 0.226 nan 8.290 nan 0.000 0.548 138 F N -0.425 119.544 119.950 0.032 0.000 2.470 138 F HA 0.882 5.408 4.527 -0.001 0.000 0.329 138 F C 0.562 176.199 175.800 -0.271 0.000 1.072 138 F CA -1.457 56.459 58.000 -0.140 0.000 0.989 138 F CB 1.090 39.816 39.000 -0.456 0.000 1.193 138 F HN 0.789 nan 8.300 nan 0.000 0.481 139 I N -0.465 119.937 120.570 -0.281 0.000 2.910 139 I HA 0.451 4.620 4.170 -0.001 0.000 0.310 139 I C 0.816 176.798 176.117 -0.225 0.000 1.043 139 I CA -0.937 60.129 61.300 -0.389 0.000 1.053 139 I CB 2.151 39.669 38.000 -0.803 0.000 1.242 139 I HN 0.879 nan 8.210 nan 0.000 0.452 140 E N 2.048 122.090 120.200 -0.264 0.000 2.418 140 E HA -0.148 4.201 4.350 -0.001 0.000 0.197 140 E C -0.293 176.036 176.600 -0.452 0.000 1.026 140 E CA 0.584 56.857 56.400 -0.211 0.000 0.862 140 E CB -0.413 29.220 29.700 -0.111 0.000 0.799 140 E HN 0.808 nan 8.360 nan 0.000 0.518 141 N N 1.333 119.612 118.700 -0.701 0.000 2.813 141 N HA 0.238 4.977 4.740 -0.001 0.000 0.282 141 N C -0.920 174.350 175.510 -0.400 0.000 1.748 141 N CA -0.303 52.213 53.050 -0.890 0.000 0.860 141 N CB 0.218 37.688 38.487 -1.695 0.000 1.204 141 N HN 0.020 nan 8.380 nan 0.000 0.490 142 M N 0.603 120.041 119.600 -0.270 0.000 2.598 142 M HA 0.595 5.075 4.480 -0.001 0.000 0.317 142 M C -0.647 175.513 176.300 -0.233 0.000 1.179 142 M CA -1.184 53.952 55.300 -0.273 0.000 0.936 142 M CB 1.992 34.327 32.600 -0.442 0.000 1.713 142 M HN 0.238 nan 8.290 nan 0.000 0.460 143 F N -0.584 119.171 119.950 -0.324 0.000 2.594 143 F HA 0.923 5.449 4.527 -0.001 0.000 0.335 143 F C -1.642 173.958 175.800 -0.335 0.000 1.058 143 F CA -1.244 56.593 58.000 -0.271 0.000 0.981 143 F CB 1.001 39.993 39.000 -0.013 0.000 1.289 143 F HN 0.324 nan 8.300 nan 0.000 0.490 144 F N 0.949 121.058 119.950 0.266 0.000 2.480 144 F HA 0.712 5.238 4.527 -0.001 0.000 0.329 144 F C -0.659 175.329 175.800 0.314 0.000 1.091 144 F CA -1.295 56.812 58.000 0.178 0.000 0.972 144 F CB 2.045 41.195 39.000 0.250 0.000 1.150 144 F HN 0.334 nan 8.300 nan 0.000 0.467 145 V N 1.660 121.829 119.914 0.425 0.000 2.577 145 V HA 0.618 4.737 4.120 -0.001 0.000 0.303 145 V C -0.792 175.560 176.094 0.431 0.000 1.042 145 V CA -0.843 61.724 62.300 0.444 0.000 0.872 145 V CB 1.687 33.712 31.823 0.336 0.000 0.998 145 V HN 0.841 nan 8.190 nan 0.000 0.423 146 S N 2.537 118.446 115.700 0.348 0.000 2.566 146 S HA 0.880 5.350 4.470 -0.001 0.000 0.298 146 S C -0.104 174.618 174.600 0.203 0.000 1.083 146 S CA -0.648 57.720 58.200 0.280 0.000 0.978 146 S CB 2.027 65.281 63.200 0.089 0.000 1.073 146 S HN 1.238 nan 8.310 nan 0.000 0.491 147 A N 1.617 124.492 122.820 0.092 0.000 2.404 147 A HA 0.417 4.737 4.320 -0.001 0.000 0.273 147 A C 0.235 177.689 177.584 -0.217 0.000 1.144 147 A CA -0.537 51.399 52.037 -0.169 0.000 0.806 147 A CB -0.598 18.070 19.000 -0.553 0.000 1.080 147 A HN 0.915 nan 8.150 nan 0.000 0.509 148 N N 4.289 122.884 118.700 -0.176 0.000 2.804 148 N HA 0.299 5.038 4.740 -0.001 0.000 0.251 148 N C -2.249 173.078 175.510 -0.306 0.000 1.250 148 N CA -1.768 51.208 53.050 -0.125 0.000 0.820 148 N CB 1.409 39.951 38.487 0.092 0.000 1.156 148 N HN 0.302 nan 8.380 nan 0.000 0.512 149 P HA 0.034 nan 4.420 nan 0.000 0.249 149 P C 0.611 177.494 177.300 -0.695 0.000 1.229 149 P CA 0.288 62.912 63.100 -0.794 0.000 0.788 149 P CB 0.013 31.108 31.700 -1.008 0.000 1.072 150 W N -0.518 120.709 121.300 -0.122 0.000 2.658 150 W HA 0.251 4.910 4.660 -0.001 0.000 0.263 150 W C 0.363 176.859 176.519 -0.040 0.000 1.274 150 W CA 0.270 57.560 57.345 -0.093 0.000 1.343 150 W CB 0.222 29.629 29.460 -0.088 0.000 1.106 150 W HN -0.258 nan 8.180 nan 0.000 0.615 151 V N 0.222 120.256 119.914 0.200 0.000 3.012 151 V HA 0.205 4.324 4.120 -0.001 0.000 0.307 151 V C -0.184 175.985 176.094 0.124 0.000 1.166 151 V CA -0.598 61.808 62.300 0.176 0.000 0.974 151 V CB 2.341 34.303 31.823 0.231 0.000 1.040 151 V HN -0.258 nan 8.190 nan 0.000 0.428 152 S N 5.429 121.143 115.700 0.024 0.000 3.729 152 S HA 0.356 4.825 4.470 -0.001 0.000 0.235 152 S C -0.357 174.203 174.600 -0.065 0.000 1.367 152 S CA -0.360 57.789 58.200 -0.086 0.000 0.907 152 S CB -0.839 62.258 63.200 -0.171 0.000 1.471 152 S HN 0.511 nan 8.310 nan 0.000 0.476 153 F N -0.429 119.579 119.950 0.097 0.000 2.399 153 F HA 0.402 4.929 4.527 -0.001 0.000 0.342 153 F C 1.434 177.296 175.800 0.102 0.000 1.106 153 F CA -0.860 57.201 58.000 0.102 0.000 1.196 153 F CB 0.037 39.138 39.000 0.170 0.000 1.163 153 F HN 0.074 nan 8.300 nan 0.000 0.547 154 T N 0.826 115.537 114.554 0.262 0.000 3.113 154 T HA 0.018 4.367 4.350 -0.001 0.000 0.263 154 T C 0.133 175.037 174.700 0.340 0.000 1.143 154 T CA 1.167 63.402 62.100 0.225 0.000 1.090 154 T CB -0.412 68.529 68.868 0.123 0.000 0.922 154 T HN 0.651 nan 8.240 nan 0.000 0.521 155 S N -0.137 115.863 115.700 0.500 0.000 2.584 155 S HA 0.551 5.020 4.470 -0.001 0.000 0.280 155 S C -1.947 172.717 174.600 0.107 0.000 1.162 155 S CA -0.806 57.589 58.200 0.325 0.000 0.951 155 S CB 0.720 63.996 63.200 0.128 0.000 1.108 155 S HN 0.267 nan 8.310 nan 0.000 0.464 156 F N 3.534 123.367 119.950 -0.195 0.000 2.536 156 F HA 0.648 5.174 4.527 -0.001 0.000 0.322 156 F C -1.323 174.353 175.800 -0.207 0.000 1.144 156 F CA -0.421 57.274 58.000 -0.509 0.000 0.924 156 F CB 1.326 39.548 39.000 -1.297 0.000 1.181 156 F HN 0.541 nan 8.300 nan 0.000 0.438 157 D N 6.012 126.030 120.400 -0.637 0.000 2.646 157 D HA 0.400 5.040 4.640 -0.001 0.000 0.245 157 D C -1.158 174.945 176.300 -0.328 0.000 1.099 157 D CA -0.392 53.437 54.000 -0.285 0.000 0.849 157 D CB 2.639 43.344 40.800 -0.158 0.000 1.448 157 D HN 0.439 nan 8.370 nan 0.000 0.489 158 L N 2.316 123.505 121.223 -0.057 0.000 2.264 158 L HA 0.350 4.690 4.340 -0.001 0.000 0.289 158 L C -0.272 176.586 176.870 -0.018 0.000 1.044 158 L CA -0.460 54.379 54.840 -0.003 0.000 0.807 158 L CB 0.832 42.959 42.059 0.112 0.000 1.192 158 L HN 0.512 nan 8.230 nan 0.000 0.425 159 N N 4.599 123.272 118.700 -0.045 0.000 2.609 159 N HA 0.154 4.893 4.740 -0.001 0.000 0.234 159 N C -1.109 174.384 175.510 -0.028 0.000 1.001 159 N CA -0.504 52.531 53.050 -0.025 0.000 0.926 159 N CB 1.470 39.937 38.487 -0.033 0.000 1.130 159 N HN 0.278 nan 8.380 nan 0.000 0.510 160 V N 3.474 123.377 119.914 -0.018 0.000 2.508 160 V HA 0.120 4.239 4.120 -0.001 0.000 0.281 160 V C 1.496 177.561 176.094 -0.049 0.000 1.041 160 V CA 0.078 62.336 62.300 -0.071 0.000 1.016 160 V CB 0.875 32.639 31.823 -0.099 0.000 0.984 160 V HN 0.848 nan 8.190 nan 0.000 0.478 161 A N 5.202 127.984 122.820 -0.063 0.000 1.933 161 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 161 A C 1.193 178.760 177.584 -0.028 0.000 1.175 161 A CA 1.318 53.333 52.037 -0.038 0.000 0.628 161 A CB -0.209 18.767 19.000 -0.040 0.000 0.814 161 A HN 0.714 nan 8.150 nan 0.000 0.444 162 N N -0.347 118.319 118.700 -0.056 0.000 2.483 162 N HA 0.427 5.166 4.740 -0.001 0.000 0.267 162 N C 0.169 175.687 175.510 0.015 0.000 0.998 162 N CA -0.463 52.576 53.050 -0.019 0.000 0.918 162 N CB 1.192 39.663 38.487 -0.025 0.000 1.215 162 N HN 0.339 nan 8.380 nan 0.000 0.500 163 M N -0.556 119.118 119.600 0.124 0.000 2.431 163 M HA 0.406 4.885 4.480 -0.001 0.000 0.237 163 M C -0.506 175.996 176.300 0.336 0.000 1.130 163 M CA -0.369 55.116 55.300 0.307 0.000 1.002 163 M CB 0.074 32.861 32.600 0.312 0.000 1.524 163 M HN 0.011 nan 8.290 nan 0.000 0.482 164 D N 3.982 124.478 120.400 0.158 0.000 2.479 164 D HA -0.007 4.632 4.640 -0.001 0.000 0.257 164 D C 0.241 176.473 176.300 -0.113 0.000 1.230 164 D CA 0.909 54.940 54.000 0.052 0.000 0.912 164 D CB 0.067 40.877 40.800 0.018 0.000 1.130 164 D HN 0.346 nan 8.370 nan 0.000 0.515 165 N N 1.615 120.065 118.700 -0.416 0.000 2.693 165 N HA -0.293 4.447 4.740 -0.001 0.000 0.249 165 N C -0.260 174.657 175.510 -0.988 0.000 1.119 165 N CA 0.404 52.716 53.050 -1.229 0.000 0.717 165 N CB -1.620 36.438 38.487 -0.716 0.000 1.071 165 N HN 0.362 nan 8.380 nan 0.000 0.555 166 F N 1.084 120.766 119.950 -0.446 0.000 2.515 166 F HA 0.306 4.832 4.527 -0.001 0.000 0.353 166 F C 0.297 176.247 175.800 0.251 0.000 1.213 166 F CA -1.010 56.965 58.000 -0.042 0.000 1.194 166 F CB -0.360 38.697 39.000 0.094 0.000 1.488 166 F HN -0.098 nan 8.300 nan 0.000 0.619 167 F N 2.927 122.719 119.950 -0.262 0.000 2.720 167 F HA 0.403 4.930 4.527 -0.001 0.000 0.301 167 F C 1.426 177.119 175.800 -0.178 0.000 1.103 167 F CA -0.425 57.465 58.000 -0.183 0.000 1.291 167 F CB -1.148 37.814 39.000 -0.063 0.000 1.086 167 F HN 0.368 nan 8.300 nan 0.000 0.592 168 A N 2.461 125.258 122.820 -0.038 0.000 2.491 168 A HA 0.371 4.690 4.320 -0.001 0.000 0.261 168 A C -2.220 175.387 177.584 0.039 0.000 1.101 168 A CA -1.028 51.065 52.037 0.094 0.000 0.772 168 A CB -0.710 18.438 19.000 0.247 0.000 1.043 168 A HN -0.040 nan 8.150 nan 0.000 0.501 169 P HA 0.214 nan 4.420 nan 0.000 0.268 169 P C -0.809 176.572 177.300 0.134 0.000 1.208 169 P CA 0.032 63.112 63.100 -0.033 0.000 0.777 169 P CB 0.668 32.241 31.700 -0.212 0.000 0.875 170 V N 3.460 123.363 119.914 -0.017 0.000 2.409 170 V HA 0.349 4.468 4.120 -0.001 0.000 0.290 170 V C -0.455 175.614 176.094 -0.042 0.000 1.017 170 V CA -0.323 62.077 62.300 0.167 0.000 0.841 170 V CB 0.521 32.475 31.823 0.218 0.000 1.003 170 V HN 0.374 nan 8.190 nan 0.000 0.426 171 F N 1.985 122.092 119.950 0.262 0.000 2.404 171 F HA 0.602 5.128 4.527 -0.001 0.000 0.339 171 F C 0.864 176.762 175.800 0.162 0.000 1.105 171 F CA -0.203 57.921 58.000 0.207 0.000 1.087 171 F CB 1.938 41.088 39.000 0.249 0.000 1.143 171 F HN 0.301 nan 8.300 nan 0.000 0.491 172 T N 4.905 119.623 114.554 0.273 0.000 2.864 172 T HA 0.390 4.739 4.350 -0.001 0.000 0.299 172 T C -0.193 174.647 174.700 0.232 0.000 1.011 172 T CA -0.622 61.514 62.100 0.059 0.000 0.975 172 T CB 0.570 69.149 68.868 -0.481 0.000 0.962 172 T HN 0.367 nan 8.240 nan 0.000 0.448 173 M N 2.876 122.590 119.600 0.191 0.000 2.146 173 M HA 0.439 4.918 4.480 -0.001 0.000 0.357 173 M C 1.040 177.396 176.300 0.094 0.000 1.261 173 M CA -0.442 54.926 55.300 0.113 0.000 1.106 173 M CB 0.902 33.517 32.600 0.024 0.000 1.612 173 M HN 0.701 nan 8.290 nan 0.000 0.470 174 G N 2.124 110.872 108.800 -0.087 0.000 2.568 174 G HA2 0.329 4.289 3.960 -0.001 0.000 0.293 174 G HA3 0.329 4.289 3.960 -0.001 0.000 0.293 174 G C -0.823 173.953 174.900 -0.208 0.000 1.347 174 G CA -0.695 44.285 45.100 -0.199 0.000 1.039 174 G HN 0.669 nan 8.290 nan 0.000 0.523 175 K N 0.376 120.663 120.400 -0.189 0.000 2.383 175 K HA 0.181 4.500 4.320 -0.001 0.000 0.286 175 K C -0.335 176.211 176.600 -0.090 0.000 1.051 175 K CA -0.327 55.823 56.287 -0.228 0.000 0.974 175 K CB 0.161 32.558 32.500 -0.171 0.000 0.968 175 K HN 0.472 nan 8.250 nan 0.000 0.475 176 Y N 3.150 123.364 120.300 -0.143 0.000 2.299 176 Y HA 0.326 4.875 4.550 -0.001 0.000 0.335 176 Y C -0.452 175.461 175.900 0.021 0.000 1.287 176 Y CA -0.830 57.192 58.100 -0.130 0.000 1.424 176 Y CB 0.127 38.431 38.460 -0.261 0.000 1.326 176 Y HN 0.498 nan 8.280 nan 0.000 0.567 177 Y N -2.549 117.867 120.300 0.193 0.000 2.638 177 Y HA 0.640 5.190 4.550 -0.001 0.000 0.335 177 Y C -0.910 175.033 175.900 0.071 0.000 1.155 177 Y CA -1.774 56.394 58.100 0.115 0.000 1.046 177 Y CB 0.605 39.082 38.460 0.029 0.000 1.303 177 Y HN 0.658 nan 8.280 nan 0.000 0.460 178 T N 2.505 117.198 114.554 0.233 0.000 2.869 178 T HA 0.318 4.667 4.350 -0.001 0.000 0.295 178 T C -0.844 173.995 174.700 0.231 0.000 0.987 178 T CA -0.220 61.958 62.100 0.130 0.000 1.109 178 T CB 0.642 69.573 68.868 0.106 0.000 0.932 178 T HN 0.628 nan 8.240 nan 0.000 0.518 179 Q N 1.869 121.743 119.800 0.123 0.000 2.294 179 Q HA 0.484 4.823 4.340 -0.001 0.000 0.264 179 Q C 0.764 176.797 176.000 0.055 0.000 0.992 179 Q CA -0.020 55.859 55.803 0.126 0.000 0.747 179 Q CB 0.794 29.621 28.738 0.148 0.000 1.262 179 Q HN 0.887 nan 8.270 nan 0.000 0.452 180 G N 3.871 112.701 108.800 0.049 0.000 2.692 180 G HA2 -0.421 3.539 3.960 -0.001 0.000 0.339 180 G HA3 -0.421 3.539 3.960 -0.001 0.000 0.339 180 G C 0.329 175.239 174.900 0.018 0.000 1.226 180 G CA 0.964 46.082 45.100 0.029 0.000 0.979 180 G HN 0.849 nan 8.290 nan 0.000 0.549 181 D N 0.758 121.162 120.400 0.007 0.000 2.407 181 D HA 0.174 4.814 4.640 -0.001 0.000 0.208 181 D C 0.615 176.905 176.300 -0.018 0.000 1.083 181 D CA 0.392 54.390 54.000 -0.003 0.000 0.844 181 D CB 0.262 41.061 40.800 -0.001 0.000 0.967 181 D HN 0.375 nan 8.370 nan 0.000 0.506 182 K N 0.967 121.351 120.400 -0.026 0.000 2.098 182 K HA 0.493 4.812 4.320 -0.001 0.000 0.258 182 K C -0.228 176.312 176.600 -0.099 0.000 0.973 182 K CA -0.994 55.260 56.287 -0.056 0.000 0.898 182 K CB 2.593 35.059 32.500 -0.056 0.000 1.057 182 K HN -0.161 nan 8.250 nan 0.000 0.447 183 V N 3.605 123.434 119.914 -0.142 0.000 2.370 183 V HA 0.352 4.471 4.120 -0.001 0.000 0.279 183 V C 0.143 176.056 176.094 -0.302 0.000 1.029 183 V CA -0.757 61.403 62.300 -0.234 0.000 0.870 183 V CB 0.963 32.624 31.823 -0.271 0.000 0.984 183 V HN 0.476 nan 8.190 nan 0.000 0.451 184 L N 5.155 126.072 121.223 -0.509 0.000 2.330 184 L HA 0.702 5.041 4.340 -0.001 0.000 0.271 184 L C -0.326 176.211 176.870 -0.556 0.000 1.013 184 L CA -0.532 53.968 54.840 -0.567 0.000 0.816 184 L CB 1.985 43.578 42.059 -0.776 0.000 1.287 184 L HN 0.579 nan 8.230 nan 0.000 0.435 185 M N 4.138 123.567 119.600 -0.285 0.000 2.224 185 M HA 0.414 4.893 4.480 -0.001 0.000 0.281 185 M C -2.680 173.550 176.300 -0.118 0.000 1.025 185 M CA -1.569 53.647 55.300 -0.140 0.000 0.954 185 M CB 2.744 35.313 32.600 -0.053 0.000 1.639 185 M HN 0.132 nan 8.290 nan 0.000 0.461 186 P HA 0.170 nan 4.420 nan 0.000 0.265 186 P C -1.479 175.704 177.300 -0.195 0.000 1.193 186 P CA -0.081 62.827 63.100 -0.319 0.000 0.765 186 P CB 0.460 31.533 31.700 -1.045 0.000 0.823 187 L N 2.745 123.996 121.223 0.048 0.000 2.505 187 L HA 0.732 5.071 4.340 -0.001 0.000 0.266 187 L C -1.390 175.681 176.870 0.335 0.000 0.954 187 L CA -0.604 54.369 54.840 0.222 0.000 0.852 187 L CB 1.812 43.996 42.059 0.209 0.000 1.282 187 L HN 0.446 nan 8.230 nan 0.000 0.403 188 A N 4.470 127.543 122.820 0.422 0.000 2.380 188 A HA 0.923 5.243 4.320 -0.001 0.000 0.315 188 A C -1.464 176.252 177.584 0.220 0.000 1.101 188 A CA -0.507 51.733 52.037 0.338 0.000 0.771 188 A CB 1.551 20.775 19.000 0.372 0.000 1.287 188 A HN 0.866 nan 8.150 nan 0.000 0.436 189 I N 0.339 120.944 120.570 0.058 0.000 2.571 189 I HA 0.309 4.479 4.170 -0.001 0.000 0.286 189 I C -0.977 175.029 176.117 -0.185 0.000 1.134 189 I CA -0.049 61.111 61.300 -0.234 0.000 1.052 189 I CB 1.895 39.724 38.000 -0.285 0.000 1.237 189 I HN 0.669 nan 8.210 nan 0.000 0.435 190 Q N 7.082 126.762 119.800 -0.199 0.000 2.325 190 Q HA 0.740 5.080 4.340 -0.001 0.000 0.262 190 Q C -1.524 174.334 176.000 -0.236 0.000 0.968 190 Q CA -0.530 55.183 55.803 -0.150 0.000 0.877 190 Q CB 1.966 30.709 28.738 0.007 0.000 1.253 190 Q HN 0.669 nan 8.270 nan 0.000 0.448 191 V N 0.647 120.336 119.914 -0.375 0.000 3.130 191 V HA 0.538 4.657 4.120 -0.001 0.000 0.310 191 V C -0.837 175.033 176.094 -0.374 0.000 1.158 191 V CA -1.036 61.051 62.300 -0.355 0.000 1.029 191 V CB 2.009 33.625 31.823 -0.345 0.000 1.057 191 V HN 0.838 nan 8.190 nan 0.000 0.436 192 H N 1.460 120.413 119.070 -0.194 0.000 2.527 192 H HA 0.401 4.956 4.556 -0.001 0.000 0.321 192 H C 0.586 175.877 175.328 -0.061 0.000 1.087 192 H CA 0.134 56.168 56.048 -0.023 0.000 1.337 192 H CB 1.370 31.268 29.762 0.227 0.000 1.440 192 H HN 0.950 nan 8.280 nan 0.000 0.490 193 H N 3.937 122.901 119.070 -0.178 0.000 2.489 193 H HA -0.052 4.504 4.556 -0.001 0.000 0.293 193 H C 1.577 176.885 175.328 -0.033 0.000 1.066 193 H CA 1.371 57.316 56.048 -0.172 0.000 1.305 193 H CB 0.010 29.316 29.762 -0.761 0.000 1.386 193 H HN 0.752 nan 8.280 nan 0.000 0.551 194 A N 0.147 123.277 122.820 0.517 0.000 2.067 194 A HA -0.055 4.265 4.320 -0.001 0.000 0.219 194 A C 2.463 180.192 177.584 0.242 0.000 1.158 194 A CA 1.818 54.094 52.037 0.400 0.000 0.661 194 A CB -0.333 18.815 19.000 0.247 0.000 0.801 194 A HN 0.350 nan 8.150 nan 0.000 0.452 195 V N -5.678 114.239 119.914 0.005 0.000 3.359 195 V HA 0.252 4.371 4.120 -0.001 0.000 0.245 195 V C 0.639 176.598 176.094 -0.225 0.000 1.247 195 V CA -0.031 62.182 62.300 -0.145 0.000 1.145 195 V CB -0.446 31.142 31.823 -0.391 0.000 0.906 195 V HN 0.303 nan 8.190 nan 0.000 0.464 196 C N 2.722 121.944 119.300 -0.131 0.000 2.298 196 C HA 0.688 5.148 4.460 -0.001 0.000 0.323 196 C C -0.239 174.808 174.990 0.095 0.000 1.284 196 C CA -0.755 58.176 59.018 -0.146 0.000 1.577 196 C CB 0.193 27.871 27.740 -0.103 0.000 2.249 196 C HN 0.514 nan 8.230 nan 0.000 0.497 197 D N 1.483 122.108 120.400 0.376 0.000 2.387 197 D HA 0.243 4.883 4.640 -0.001 0.000 0.251 197 D C 1.251 177.694 176.300 0.240 0.000 1.141 197 D CA -0.072 54.124 54.000 0.326 0.000 0.987 197 D CB 1.039 42.083 40.800 0.406 0.000 1.116 197 D HN 0.692 nan 8.370 nan 0.000 0.491 198 G N 0.173 109.010 108.800 0.062 0.000 2.450 198 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.220 198 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.220 198 G C 1.319 176.261 174.900 0.070 0.000 1.130 198 G CA 0.366 45.492 45.100 0.042 0.000 0.760 198 G HN 0.467 nan 8.290 nan 0.000 0.557 199 F N 1.629 121.530 119.950 -0.082 0.000 2.102 199 F HA -0.090 4.437 4.527 -0.001 0.000 0.298 199 F C 2.719 178.372 175.800 -0.247 0.000 1.105 199 F CA 2.041 59.929 58.000 -0.185 0.000 1.239 199 F CB -0.315 38.521 39.000 -0.273 0.000 0.991 199 F HN 0.295 nan 8.300 nan 0.000 0.474 200 H N -0.486 118.474 119.070 -0.183 0.000 2.319 200 H HA -0.175 4.380 4.556 -0.001 0.000 0.297 200 H C 2.292 177.482 175.328 -0.230 0.000 1.097 200 H CA 2.092 57.915 56.048 -0.376 0.000 1.285 200 H CB -1.148 28.391 29.762 -0.371 0.000 1.368 200 H HN 0.244 nan 8.280 nan 0.000 0.495 201 V N 0.349 120.289 119.914 0.044 0.000 2.407 201 V HA -0.105 4.014 4.120 -0.001 0.000 0.245 201 V C 2.727 178.807 176.094 -0.022 0.000 1.041 201 V CA 1.544 63.905 62.300 0.102 0.000 1.040 201 V CB -1.121 30.776 31.823 0.123 0.000 0.671 201 V HN 0.685 nan 8.190 nan 0.000 0.455 202 G N 0.472 109.225 108.800 -0.077 0.000 2.606 202 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.221 202 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.221 202 G C 1.717 176.488 174.900 -0.215 0.000 1.152 202 G CA 1.577 46.602 45.100 -0.126 0.000 0.765 202 G HN 0.489 nan 8.290 nan 0.000 0.595 203 R N -0.693 119.562 120.500 -0.409 0.000 2.075 203 R HA 0.161 4.500 4.340 -0.001 0.000 0.226 203 R C 2.502 178.597 176.300 -0.341 0.000 1.114 203 R CA 1.037 56.860 56.100 -0.462 0.000 0.972 203 R CB -0.357 29.453 30.300 -0.817 0.000 0.869 203 R HN 0.349 nan 8.270 nan 0.000 0.437 204 M N 0.973 120.400 119.600 -0.289 0.000 2.065 204 M HA -0.186 4.294 4.480 -0.001 0.000 0.259 204 M C 1.983 178.172 176.300 -0.183 0.000 1.069 204 M CA 1.744 56.925 55.300 -0.199 0.000 1.110 204 M CB -0.302 32.287 32.600 -0.018 0.000 1.328 204 M HN 0.307 nan 8.290 nan 0.000 0.405 205 L N -0.205 120.952 121.223 -0.111 0.000 2.201 205 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 205 L C 2.250 179.047 176.870 -0.122 0.000 1.105 205 L CA 0.824 55.615 54.840 -0.082 0.000 0.775 205 L CB -0.841 41.207 42.059 -0.017 0.000 0.913 205 L HN 0.421 nan 8.230 nan 0.000 0.440 206 N N 0.172 118.786 118.700 -0.143 0.000 2.106 206 N HA -0.173 4.566 4.740 -0.001 0.000 0.188 206 N C 1.664 177.057 175.510 -0.196 0.000 1.029 206 N CA 1.370 54.339 53.050 -0.135 0.000 0.848 206 N CB 0.024 38.443 38.487 -0.114 0.000 1.007 206 N HN 0.484 nan 8.380 nan 0.000 0.423 207 E N 0.902 120.922 120.200 -0.301 0.000 2.110 207 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 207 E C 2.015 178.186 176.600 -0.715 0.000 0.988 207 E CA 0.510 56.580 56.400 -0.551 0.000 0.804 207 E CB -0.118 29.187 29.700 -0.659 0.000 0.745 207 E HN 0.154 nan 8.360 nan 0.000 0.458 208 L N 1.479 122.398 121.223 -0.507 0.000 1.989 208 L HA -0.265 4.075 4.340 -0.001 0.000 0.211 208 L C 2.486 179.206 176.870 -0.249 0.000 1.071 208 L CA 1.992 56.582 54.840 -0.416 0.000 0.749 208 L CB -0.528 41.317 42.059 -0.357 0.000 0.890 208 L HN 0.009 nan 8.230 nan 0.000 0.431 209 Q N -0.517 119.184 119.800 -0.164 0.000 2.197 209 Q HA -0.282 4.058 4.340 -0.001 0.000 0.207 209 Q C 2.300 178.274 176.000 -0.044 0.000 0.984 209 Q CA 2.158 57.913 55.803 -0.080 0.000 0.869 209 Q CB -0.296 28.412 28.738 -0.050 0.000 0.906 209 Q HN 0.712 nan 8.270 nan 0.000 0.426 210 Q N -1.505 118.255 119.800 -0.067 0.000 2.020 210 Q HA -0.119 4.221 4.340 -0.001 0.000 0.198 210 Q C 1.792 177.887 176.000 0.159 0.000 0.974 210 Q CA 1.473 57.296 55.803 0.033 0.000 0.829 210 Q CB -0.134 28.617 28.738 0.021 0.000 0.894 210 Q HN 0.641 nan 8.270 nan 0.000 0.433 211 Y N -1.300 118.954 120.300 -0.078 0.000 2.373 211 Y HA -0.213 4.337 4.550 -0.001 0.000 0.293 211 Y C 2.560 178.436 175.900 -0.039 0.000 1.129 211 Y CA -0.125 57.932 58.100 -0.072 0.000 1.226 211 Y CB 0.106 38.462 38.460 -0.173 0.000 1.000 211 Y HN 0.312 nan 8.280 nan 0.000 0.549 212 C N 0.280 119.601 119.300 0.036 0.000 2.432 212 C HA -0.193 4.266 4.460 -0.001 0.000 0.277 212 C C 2.040 177.167 174.990 0.228 0.000 1.249 212 C CA 1.112 60.157 59.018 0.045 0.000 1.725 212 C CB -0.801 26.872 27.740 -0.111 0.000 2.028 212 C HN 0.530 nan 8.230 nan 0.000 0.477 213 D N 0.022 120.515 120.400 0.155 0.000 2.348 213 D HA -0.049 4.591 4.640 -0.001 0.000 0.216 213 D C 1.882 178.269 176.300 0.145 0.000 0.970 213 D CA 0.865 54.951 54.000 0.143 0.000 0.889 213 D CB -0.324 40.531 40.800 0.090 0.000 0.912 213 D HN 0.641 nan 8.370 nan 0.000 0.524 214 E N -1.120 119.186 120.200 0.176 0.000 2.447 214 E HA 0.029 4.378 4.350 -0.001 0.000 0.204 214 E C 0.204 176.912 176.600 0.180 0.000 0.977 214 E CA -0.517 55.970 56.400 0.145 0.000 0.950 214 E CB 0.590 30.370 29.700 0.133 0.000 0.975 214 E HN 0.127 nan 8.360 nan 0.000 0.496 215 W N 2.188 123.519 121.300 0.053 0.000 2.170 215 W HA 0.024 4.683 4.660 -0.001 0.000 0.336 215 W C 0.548 177.074 176.519 0.011 0.000 1.283 215 W CA 0.340 57.694 57.345 0.016 0.000 1.224 215 W CB 0.695 30.187 29.460 0.054 0.000 1.132 215 W HN -0.098 nan 8.180 nan 0.000 0.571 216 Q N 4.251 123.656 119.800 -0.658 0.000 2.159 216 Q HA 0.319 4.659 4.340 -0.001 0.000 0.217 216 Q C 0.301 175.778 176.000 -0.872 0.000 0.818 216 Q CA 0.400 55.840 55.803 -0.605 0.000 1.008 216 Q CB 0.755 29.311 28.738 -0.303 0.000 1.148 216 Q HN 0.800 nan 8.270 nan 0.000 0.491 217 G N 0.511 108.253 108.800 -1.764 0.000 2.784 217 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.686 217 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.686 217 G C 0.050 174.623 174.900 -0.546 0.000 1.156 217 G CA -0.747 43.777 45.100 -0.960 0.000 0.757 217 G HN 0.276 nan 8.290 nan 0.000 0.642 218 G N 0.000 108.859 108.800 0.098 0.000 5.446 218 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 218 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 218 G CA 0.000 45.453 45.100 0.589 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925