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 3ed3_1_A DATA FIRST_RESID 22 DATA SEQUENCE HNFYDSDPHI SELTPKSFDK AIHNTNYTSL VEFYAPWCGH CKKLSSTFRK DATA SEQUENCE AAKRLDGVVQ VAAVNcDLNK NKALcAKYDV NGFPTLMVFR PPKIXXXXXX DATA SEQUENCE XXXXXXXSAH ANEVYSGART LAPIVDFSLS RIRSYVKKFV RIDTLGSLLR DATA SEQUENCE KSPKLSVVLF SKQDKISPVY KSIALDWLGK FDFYSISNKK LKQLTDMNPT DATA SEQUENCE YEKTPEIFKY LQKVIPEQRQ SDKSKLVVFD ADKDKFWEYE GNSINKNDIS DATA SEQUENCE KFLRDTFSIT PNEGPFSRRS EYIAYLKTGK 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 22 H HA 0.000 nan 4.556 nan 0.000 0.296 22 H C 0.000 175.345 175.328 0.029 0.000 0.993 22 H CA 0.000 56.064 56.048 0.027 0.000 1.023 22 H CB 0.000 29.794 29.762 0.052 0.000 1.292 23 N N 0.969 119.684 118.700 0.024 0.000 2.453 23 N HA 0.166 4.905 4.740 -0.000 0.000 0.253 23 N C 0.939 176.523 175.510 0.124 0.000 1.252 23 N CA -0.176 52.907 53.050 0.056 0.000 0.917 23 N CB 0.554 39.079 38.487 0.063 0.000 1.117 23 N HN 0.645 nan 8.380 nan 0.000 0.442 24 F N -0.061 119.764 119.950 -0.209 0.000 2.234 24 F HA -0.060 4.467 4.527 -0.000 0.000 0.296 24 F C 0.500 175.906 175.800 -0.657 0.000 1.089 24 F CA 0.540 58.143 58.000 -0.662 0.000 1.343 24 F CB 0.244 38.329 39.000 -1.526 0.000 1.040 24 F HN 0.470 nan 8.300 nan 0.000 0.498 25 Y N -1.020 119.397 120.300 0.195 0.000 2.713 25 Y HA 0.160 4.709 4.550 -0.000 0.000 0.269 25 Y C 0.866 176.789 175.900 0.037 0.000 1.106 25 Y CA -0.913 57.243 58.100 0.093 0.000 1.174 25 Y CB -0.584 37.935 38.460 0.098 0.000 1.186 25 Y HN -0.057 nan 8.280 nan 0.000 0.555 26 D N 0.516 120.985 120.400 0.116 0.000 2.117 26 D HA -0.177 4.462 4.640 -0.000 0.000 0.197 26 D C 2.127 178.435 176.300 0.013 0.000 0.987 26 D CA 2.168 56.195 54.000 0.044 0.000 0.829 26 D CB -0.086 40.723 40.800 0.015 0.000 0.961 26 D HN 0.440 nan 8.370 nan 0.000 0.460 27 S N -0.105 115.608 115.700 0.021 0.000 2.470 27 S HA -0.095 4.374 4.470 -0.000 0.000 0.225 27 S C 0.810 175.397 174.600 -0.022 0.000 1.006 27 S CA -0.059 58.136 58.200 -0.008 0.000 0.934 27 S CB 0.064 63.260 63.200 -0.005 0.000 0.778 27 S HN 0.022 nan 8.310 nan 0.000 0.517 28 D N 3.970 124.385 120.400 0.025 0.000 2.472 28 D HA 0.069 4.709 4.640 -0.000 0.000 0.248 28 D C -1.510 174.719 176.300 -0.120 0.000 1.174 28 D CA -1.147 52.846 54.000 -0.011 0.000 0.883 28 D CB 1.423 42.277 40.800 0.089 0.000 1.149 28 D HN 0.188 nan 8.370 nan 0.000 0.488 29 P HA -0.039 nan 4.420 nan 0.000 0.245 29 P C 0.427 177.450 177.300 -0.462 0.000 1.212 29 P CA 0.547 63.421 63.100 -0.377 0.000 0.774 29 P CB 0.322 31.756 31.700 -0.444 0.000 0.999 30 H N -0.841 118.163 119.070 -0.109 0.000 2.652 30 H HA 0.384 4.939 4.556 -0.000 0.000 0.274 30 H C 0.788 175.999 175.328 -0.196 0.000 1.021 30 H CA -0.040 55.918 56.048 -0.151 0.000 1.187 30 H CB 0.958 30.622 29.762 -0.164 0.000 1.505 30 H HN 0.206 nan 8.280 nan 0.000 0.530 31 I N 0.813 121.323 120.570 -0.100 0.000 2.533 31 I HA 0.199 4.368 4.170 -0.000 0.000 0.290 31 I C -0.276 175.793 176.117 -0.079 0.000 1.056 31 I CA -0.530 60.691 61.300 -0.131 0.000 1.057 31 I CB 2.411 40.283 38.000 -0.213 0.000 1.240 31 I HN -0.193 nan 8.210 nan 0.000 0.423 32 S N 4.673 120.318 115.700 -0.092 0.000 2.429 32 S HA 0.304 4.774 4.470 -0.000 0.000 0.302 32 S C -0.356 174.221 174.600 -0.039 0.000 1.115 32 S CA -0.714 57.423 58.200 -0.105 0.000 1.095 32 S CB 0.974 64.067 63.200 -0.178 0.000 0.987 32 S HN 0.392 nan 8.310 nan 0.000 0.474 33 E N 3.014 123.210 120.200 -0.006 0.000 2.259 33 E HA 0.294 4.643 4.350 -0.000 0.000 0.281 33 E C -0.446 176.146 176.600 -0.014 0.000 1.037 33 E CA -0.040 56.388 56.400 0.047 0.000 0.854 33 E CB 0.823 30.564 29.700 0.068 0.000 1.051 33 E HN 0.498 nan 8.360 nan 0.000 0.409 34 L N 1.721 122.952 121.223 0.013 0.000 2.313 34 L HA 0.547 4.887 4.340 -0.000 0.000 0.268 34 L C 0.741 177.654 176.870 0.071 0.000 1.010 34 L CA -0.649 54.216 54.840 0.041 0.000 0.814 34 L CB 1.825 43.946 42.059 0.103 0.000 1.304 34 L HN 0.567 nan 8.230 nan 0.000 0.441 35 T N -3.526 111.091 114.554 0.105 0.000 2.778 35 T HA 0.408 4.758 4.350 -0.000 0.000 0.293 35 T C -2.509 172.278 174.700 0.145 0.000 1.144 35 T CA -1.616 60.538 62.100 0.090 0.000 1.010 35 T CB 1.779 70.679 68.868 0.053 0.000 1.325 35 T HN 0.192 nan 8.240 nan 0.000 0.515 36 P HA -0.080 nan 4.420 nan 0.000 0.219 36 P C 1.283 178.674 177.300 0.152 0.000 1.146 36 P CA 1.240 64.417 63.100 0.128 0.000 0.808 36 P CB -0.035 31.710 31.700 0.076 0.000 0.779 37 K N -0.488 119.988 120.400 0.126 0.000 2.217 37 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 37 K C 1.742 178.436 176.600 0.156 0.000 1.051 37 K CA 1.807 58.169 56.287 0.124 0.000 0.952 37 K CB -0.527 32.036 32.500 0.105 0.000 0.736 37 K HN 0.137 nan 8.250 nan 0.000 0.453 38 S N -0.674 115.130 115.700 0.174 0.000 2.502 38 S HA 0.067 4.537 4.470 -0.000 0.000 0.215 38 S C 1.634 176.324 174.600 0.150 0.000 1.009 38 S CA -0.565 57.751 58.200 0.193 0.000 0.908 38 S CB -0.501 62.781 63.200 0.136 0.000 0.801 38 S HN 0.303 nan 8.310 nan 0.000 0.505 39 F N 3.532 123.503 119.950 0.034 0.000 2.025 39 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 39 F C 1.899 177.691 175.800 -0.014 0.000 1.132 39 F CA 2.349 60.340 58.000 -0.016 0.000 1.191 39 F CB -0.520 38.498 39.000 0.030 0.000 0.963 39 F HN 0.116 nan 8.300 nan 0.000 0.481 40 D N -0.006 120.571 120.400 0.295 0.000 2.123 40 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 40 D C 2.183 178.520 176.300 0.061 0.000 0.992 40 D CA 1.439 55.598 54.000 0.265 0.000 0.833 40 D CB -0.410 40.559 40.800 0.283 0.000 0.954 40 D HN 0.310 nan 8.370 nan 0.000 0.455 41 K N 0.309 120.732 120.400 0.039 0.000 2.025 41 K HA -0.071 4.248 4.320 -0.000 0.000 0.207 41 K C 1.979 178.565 176.600 -0.023 0.000 1.049 41 K CA 1.261 57.547 56.287 -0.003 0.000 0.933 41 K CB -0.028 32.452 32.500 -0.034 0.000 0.714 41 K HN 0.047 nan 8.250 nan 0.000 0.438 42 A N 1.231 124.024 122.820 -0.044 0.000 1.873 42 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 42 A C 2.013 179.375 177.584 -0.370 0.000 1.186 42 A CA 1.252 53.201 52.037 -0.146 0.000 0.616 42 A CB -0.367 18.502 19.000 -0.218 0.000 0.823 42 A HN 0.271 nan 8.150 nan 0.000 0.442 43 I N -1.029 119.143 120.570 -0.662 0.000 2.339 43 I HA -0.066 4.104 4.170 -0.000 0.000 0.245 43 I C 2.126 177.617 176.117 -1.044 0.000 1.096 43 I CA 1.272 61.975 61.300 -0.995 0.000 1.408 43 I CB -1.597 35.353 38.000 -1.749 0.000 1.092 43 I HN 0.398 nan 8.210 nan 0.000 0.423 44 H N -0.298 118.470 119.070 -0.505 0.000 2.486 44 H HA 0.105 4.661 4.556 -0.000 0.000 0.287 44 H C 0.721 176.001 175.328 -0.080 0.000 1.010 44 H CA 0.234 56.081 56.048 -0.335 0.000 1.324 44 H CB -0.012 29.727 29.762 -0.039 0.000 1.446 44 H HN 0.197 nan 8.280 nan 0.000 0.537 45 N N 1.526 120.246 118.700 0.033 0.000 3.245 45 N HA 0.034 4.774 4.740 -0.000 0.000 0.296 45 N C -0.916 174.625 175.510 0.053 0.000 1.254 45 N CA 0.112 53.198 53.050 0.061 0.000 1.190 45 N CB 0.126 38.622 38.487 0.015 0.000 1.460 45 N HN 0.159 nan 8.380 nan 0.000 0.538 46 T N -0.309 114.331 114.554 0.144 0.000 2.770 46 T HA 0.217 4.567 4.350 -0.000 0.000 0.323 46 T C -0.651 174.241 174.700 0.319 0.000 1.683 46 T CA -0.714 61.493 62.100 0.178 0.000 1.024 46 T CB 0.394 69.326 68.868 0.107 0.000 1.557 46 T HN 0.230 nan 8.240 nan 0.000 0.494 47 N N 0.775 119.642 118.700 0.279 0.000 2.230 47 N HA 0.163 4.902 4.740 -0.000 0.000 0.202 47 N C -0.625 175.006 175.510 0.203 0.000 1.119 47 N CA 0.083 53.259 53.050 0.210 0.000 0.851 47 N CB 0.197 38.751 38.487 0.111 0.000 0.990 47 N HN 0.474 nan 8.380 nan 0.000 0.497 48 Y N 0.977 121.358 120.300 0.135 0.000 2.301 48 Y HA 0.158 4.708 4.550 -0.000 0.000 0.328 48 Y C 1.214 177.212 175.900 0.163 0.000 1.242 48 Y CA 0.089 58.244 58.100 0.090 0.000 1.323 48 Y CB 0.815 39.287 38.460 0.020 0.000 1.266 48 Y HN -0.258 nan 8.280 nan 0.000 0.527 49 T N 1.777 116.465 114.554 0.225 0.000 2.909 49 T HA 0.496 4.846 4.350 -0.000 0.000 0.286 49 T C -0.637 174.169 174.700 0.177 0.000 1.002 49 T CA -0.670 61.551 62.100 0.202 0.000 1.074 49 T CB 0.682 69.600 68.868 0.085 0.000 0.984 49 T HN 0.510 nan 8.240 nan 0.000 0.495 50 S N 1.619 117.421 115.700 0.171 0.000 2.526 50 S HA 0.618 5.088 4.470 -0.000 0.000 0.293 50 S C -1.292 173.413 174.600 0.176 0.000 1.092 50 S CA -0.721 57.535 58.200 0.093 0.000 0.980 50 S CB 1.503 64.660 63.200 -0.072 0.000 1.048 50 S HN 0.556 nan 8.310 nan 0.000 0.483 51 L N 3.807 125.102 121.223 0.121 0.000 2.280 51 L HA 0.733 5.073 4.340 -0.000 0.000 0.287 51 L C -1.331 175.666 176.870 0.212 0.000 1.023 51 L CA -0.291 54.657 54.840 0.181 0.000 0.819 51 L CB 0.964 43.088 42.059 0.108 0.000 1.212 51 L HN 0.445 nan 8.230 nan 0.000 0.420 52 V N 4.771 124.854 119.914 0.282 0.000 2.540 52 V HA 0.471 4.590 4.120 -0.000 0.000 0.302 52 V C -0.356 175.822 176.094 0.141 0.000 1.035 52 V CA -0.700 61.709 62.300 0.181 0.000 0.873 52 V CB 1.727 33.629 31.823 0.132 0.000 0.992 52 V HN 0.792 nan 8.190 nan 0.000 0.428 53 E N 3.885 124.070 120.200 -0.025 0.000 2.113 53 E HA 0.455 4.805 4.350 -0.000 0.000 0.273 53 E C -1.607 174.961 176.600 -0.053 0.000 0.924 53 E CA -0.553 55.764 56.400 -0.138 0.000 0.764 53 E CB 0.844 30.082 29.700 -0.771 0.000 1.104 53 E HN 0.511 nan 8.360 nan 0.000 0.406 54 F N 5.429 125.462 119.950 0.137 0.000 2.411 54 F HA 0.315 4.842 4.527 -0.000 0.000 0.355 54 F C -0.016 175.811 175.800 0.046 0.000 1.117 54 F CA -0.222 57.841 58.000 0.105 0.000 1.139 54 F CB 0.432 39.526 39.000 0.157 0.000 1.120 54 F HN 0.426 nan 8.300 nan 0.000 0.493 55 Y N 0.745 120.861 120.300 -0.307 0.000 2.829 55 Y HA 0.910 5.460 4.550 -0.000 0.000 0.322 55 Y C -1.652 173.539 175.900 -1.183 0.000 1.357 55 Y CA -2.021 55.662 58.100 -0.695 0.000 1.081 55 Y CB 1.305 39.494 38.460 -0.452 0.000 1.339 55 Y HN 0.572 nan 8.280 nan 0.000 0.469 56 A N 1.293 123.386 122.820 -1.212 0.000 2.408 56 A HA 0.575 4.895 4.320 -0.000 0.000 0.295 56 A C -2.526 174.572 177.584 -0.809 0.000 1.040 56 A CA -1.869 49.479 52.037 -1.149 0.000 0.707 56 A CB 1.295 19.567 19.000 -1.214 0.000 1.235 56 A HN 0.561 nan 8.150 nan 0.000 0.418 57 P HA -0.160 nan 4.420 nan 0.000 0.218 57 P C 1.219 178.496 177.300 -0.039 0.000 1.146 57 P CA 1.509 64.323 63.100 -0.477 0.000 0.813 57 P CB -0.081 31.487 31.700 -0.220 0.000 0.778 58 W N 0.366 121.671 121.300 0.009 0.000 2.658 58 W HA 0.121 4.781 4.660 -0.000 0.000 0.263 58 W C 0.753 177.336 176.519 0.107 0.000 1.274 58 W CA -0.311 57.078 57.345 0.073 0.000 1.343 58 W CB -1.692 27.791 29.460 0.039 0.000 1.106 58 W HN -0.110 nan 8.180 nan 0.000 0.615 59 C N 4.109 122.998 119.300 -0.685 0.000 2.596 59 C HA 0.419 4.879 4.460 -0.000 0.000 0.414 59 C C 2.253 177.213 174.990 -0.050 0.000 1.396 59 C CA 0.833 59.536 59.018 -0.525 0.000 1.698 59 C CB 0.350 27.689 27.740 -0.669 0.000 2.572 59 C HN 0.508 nan 8.230 nan 0.000 0.604 60 G N 2.451 111.269 108.800 0.031 0.000 2.459 60 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 60 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 60 G C 1.348 176.369 174.900 0.202 0.000 1.183 60 G CA 1.074 46.245 45.100 0.118 0.000 0.776 60 G HN 0.990 nan 8.290 nan 0.000 0.552 61 H N -0.801 118.303 119.070 0.056 0.000 2.489 61 H HA -0.070 4.486 4.556 -0.000 0.000 0.293 61 H C 2.602 177.974 175.328 0.073 0.000 1.066 61 H CA 0.617 56.700 56.048 0.059 0.000 1.305 61 H CB 0.031 29.825 29.762 0.054 0.000 1.386 61 H HN 0.387 nan 8.280 nan 0.000 0.551 62 C N 0.667 120.089 119.300 0.204 0.000 2.466 62 C HA -0.051 4.409 4.460 -0.000 0.000 0.278 62 C C 2.481 177.641 174.990 0.283 0.000 1.288 62 C CA 0.496 59.638 59.018 0.208 0.000 1.722 62 C CB -0.388 27.430 27.740 0.131 0.000 2.017 62 C HN 0.528 nan 8.230 nan 0.000 0.488 63 K N 1.217 121.760 120.400 0.237 0.000 2.057 63 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 63 K C 1.889 178.498 176.600 0.014 0.000 1.049 63 K CA 1.242 57.575 56.287 0.077 0.000 0.931 63 K CB -0.171 32.380 32.500 0.085 0.000 0.714 63 K HN 0.502 nan 8.250 nan 0.000 0.440 64 K N 0.513 120.956 120.400 0.072 0.000 2.504 64 K HA -0.073 4.247 4.320 -0.000 0.000 0.195 64 K C 1.582 178.209 176.600 0.045 0.000 1.036 64 K CA 0.425 56.741 56.287 0.047 0.000 0.984 64 K CB 0.129 32.664 32.500 0.058 0.000 0.788 64 K HN 0.037 nan 8.250 nan 0.000 0.488 65 L N -0.456 120.808 121.223 0.069 0.000 2.575 65 L HA 0.140 4.479 4.340 -0.000 0.000 0.228 65 L C 1.635 178.575 176.870 0.118 0.000 1.075 65 L CA 0.875 55.767 54.840 0.086 0.000 0.867 65 L CB 0.154 42.267 42.059 0.090 0.000 1.097 65 L HN -0.113 nan 8.230 nan 0.000 0.485 66 S N -0.360 115.391 115.700 0.085 0.000 2.378 66 S HA -0.315 4.155 4.470 -0.000 0.000 0.229 66 S C 2.087 176.779 174.600 0.153 0.000 1.052 66 S CA 1.980 60.257 58.200 0.129 0.000 1.084 66 S CB -0.733 62.346 63.200 -0.201 0.000 0.950 66 S HN 0.695 nan 8.310 nan 0.000 0.440 67 S N 0.716 116.447 115.700 0.053 0.000 2.365 67 S HA -0.185 4.284 4.470 -0.000 0.000 0.225 67 S C 1.949 176.583 174.600 0.057 0.000 1.039 67 S CA 2.136 60.360 58.200 0.040 0.000 1.033 67 S CB -0.942 62.264 63.200 0.010 0.000 0.887 67 S HN 0.593 nan 8.310 nan 0.000 0.447 68 T N 1.087 115.686 114.554 0.074 0.000 2.788 68 T HA -0.014 4.336 4.350 -0.000 0.000 0.268 68 T C 1.341 176.094 174.700 0.089 0.000 1.044 68 T CA 1.371 63.513 62.100 0.069 0.000 1.139 68 T CB -0.521 68.396 68.868 0.081 0.000 0.867 68 T HN 0.488 nan 8.240 nan 0.000 0.454 69 F N 2.165 122.098 119.950 -0.028 0.000 2.146 69 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 69 F C 2.367 178.086 175.800 -0.135 0.000 1.096 69 F CA 1.041 58.991 58.000 -0.085 0.000 1.275 69 F CB -0.174 38.770 39.000 -0.093 0.000 1.008 69 F HN -0.052 nan 8.300 nan 0.000 0.480 70 R N 0.205 120.679 120.500 -0.044 0.000 2.081 70 R HA -0.138 4.201 4.340 -0.000 0.000 0.235 70 R C 2.192 178.404 176.300 -0.146 0.000 1.131 70 R CA 1.642 57.672 56.100 -0.118 0.000 0.960 70 R CB -0.321 29.997 30.300 0.029 0.000 0.856 70 R HN 0.272 nan 8.270 nan 0.000 0.436 71 K N 0.260 120.601 120.400 -0.099 0.000 2.097 71 K HA -0.032 4.287 4.320 -0.000 0.000 0.205 71 K C 2.170 178.672 176.600 -0.164 0.000 1.050 71 K CA 1.179 57.403 56.287 -0.106 0.000 0.938 71 K CB -0.084 32.381 32.500 -0.058 0.000 0.718 71 K HN 0.131 nan 8.250 nan 0.000 0.442 72 A N 1.742 124.444 122.820 -0.197 0.000 1.902 72 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 72 A C 2.404 179.802 177.584 -0.311 0.000 1.181 72 A CA 1.807 53.706 52.037 -0.229 0.000 0.623 72 A CB -0.665 18.196 19.000 -0.232 0.000 0.818 72 A HN 0.320 nan 8.150 nan 0.000 0.443 73 A N -0.013 122.545 122.820 -0.436 0.000 1.908 73 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 73 A C 2.132 179.504 177.584 -0.353 0.000 1.181 73 A CA 1.834 53.625 52.037 -0.410 0.000 0.627 73 A CB -0.432 18.311 19.000 -0.428 0.000 0.818 73 A HN 0.531 nan 8.150 nan 0.000 0.445 74 K N -0.743 119.426 120.400 -0.386 0.000 2.026 74 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 74 K C 2.267 178.655 176.600 -0.354 0.000 1.048 74 K CA 1.272 57.229 56.287 -0.550 0.000 0.929 74 K CB -0.250 32.028 32.500 -0.370 0.000 0.713 74 K HN 0.372 nan 8.250 nan 0.000 0.439 75 R N 0.777 121.137 120.500 -0.232 0.000 2.120 75 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 75 R C 2.076 178.292 176.300 -0.140 0.000 1.123 75 R CA 0.929 56.934 56.100 -0.157 0.000 0.975 75 R CB -0.167 30.061 30.300 -0.119 0.000 0.866 75 R HN 0.174 nan 8.270 nan 0.000 0.446 76 L N 0.544 121.670 121.223 -0.162 0.000 2.591 76 L HA 0.047 4.387 4.340 -0.000 0.000 0.228 76 L C 0.233 177.044 176.870 -0.099 0.000 1.133 76 L CA -0.360 54.410 54.840 -0.117 0.000 0.880 76 L CB -0.206 41.779 42.059 -0.124 0.000 1.033 76 L HN 0.009 nan 8.230 nan 0.000 0.450 77 D N 0.810 121.121 120.400 -0.148 0.000 2.520 77 D HA 0.179 4.819 4.640 -0.000 0.000 0.243 77 D C 1.322 177.606 176.300 -0.026 0.000 1.160 77 D CA 1.537 55.473 54.000 -0.107 0.000 0.877 77 D CB 0.663 41.352 40.800 -0.185 0.000 1.150 77 D HN 0.300 nan 8.370 nan 0.000 0.494 78 G N 1.766 110.579 108.800 0.023 0.000 2.299 78 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.237 78 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.237 78 G C 1.006 176.020 174.900 0.190 0.000 1.027 78 G CA 0.723 45.878 45.100 0.091 0.000 0.619 78 G HN 1.196 nan 8.290 nan 0.000 0.513 79 V N -2.904 117.081 119.914 0.118 0.000 3.307 79 V HA 0.713 4.833 4.120 -0.000 0.000 0.244 79 V C 0.758 176.908 176.094 0.092 0.000 1.196 79 V CA 0.707 63.050 62.300 0.072 0.000 1.132 79 V CB 0.907 32.727 31.823 -0.006 0.000 0.875 79 V HN 0.706 nan 8.190 nan 0.000 0.468 80 V N 1.750 121.727 119.914 0.105 0.000 2.623 80 V HA 0.400 4.519 4.120 -0.000 0.000 0.304 80 V C -0.517 175.617 176.094 0.067 0.000 1.054 80 V CA -0.509 61.851 62.300 0.101 0.000 0.882 80 V CB 1.694 33.526 31.823 0.016 0.000 1.002 80 V HN 0.598 nan 8.190 nan 0.000 0.424 81 Q N 3.256 123.107 119.800 0.085 0.000 2.332 81 Q HA 0.538 4.878 4.340 -0.000 0.000 0.263 81 Q C -1.303 174.655 176.000 -0.070 0.000 0.979 81 Q CA -0.117 55.660 55.803 -0.043 0.000 0.885 81 Q CB 1.531 30.207 28.738 -0.103 0.000 1.218 81 Q HN 0.585 nan 8.270 nan 0.000 0.405 82 V N 3.124 122.965 119.914 -0.122 0.000 2.487 82 V HA 0.829 4.949 4.120 -0.000 0.000 0.298 82 V C -0.478 175.545 176.094 -0.119 0.000 1.028 82 V CA -0.320 61.892 62.300 -0.147 0.000 0.860 82 V CB 1.004 32.636 31.823 -0.319 0.000 0.991 82 V HN 0.931 nan 8.190 nan 0.000 0.427 83 A N 3.760 126.563 122.820 -0.028 0.000 2.530 83 A HA 1.089 5.409 4.320 -0.000 0.000 0.288 83 A C -0.669 176.963 177.584 0.079 0.000 1.172 83 A CA -0.236 51.783 52.037 -0.029 0.000 0.733 83 A CB 2.106 21.017 19.000 -0.148 0.000 1.320 83 A HN 1.639 nan 8.150 nan 0.000 0.419 84 A N -0.844 122.010 122.820 0.056 0.000 2.587 84 A HA 0.717 5.037 4.320 -0.000 0.000 0.293 84 A C -1.706 175.899 177.584 0.034 0.000 1.087 84 A CA -0.428 51.664 52.037 0.093 0.000 0.692 84 A CB 1.465 20.669 19.000 0.340 0.000 1.291 84 A HN 1.564 nan 8.150 nan 0.000 0.407 85 V N 2.263 122.133 119.914 -0.074 0.000 2.482 85 V HA 0.322 4.442 4.120 -0.000 0.000 0.295 85 V C -0.487 175.412 176.094 -0.325 0.000 1.026 85 V CA -0.856 61.347 62.300 -0.162 0.000 0.856 85 V CB 1.735 33.386 31.823 -0.287 0.000 1.001 85 V HN 0.847 nan 8.190 nan 0.000 0.424 86 N N 3.144 121.586 118.700 -0.429 0.000 2.402 86 N HA 0.086 4.825 4.740 -0.000 0.000 0.259 86 N C 0.916 176.127 175.510 -0.497 0.000 1.167 86 N CA -0.104 52.444 53.050 -0.838 0.000 0.949 86 N CB 0.964 39.096 38.487 -0.593 0.000 1.212 86 N HN 0.745 nan 8.380 nan 0.000 0.493 87 c N 1.856 120.133 118.600 -0.539 0.000 2.466 87 c HA 0.018 4.588 4.570 -0.000 0.000 0.283 87 c C 1.848 175.842 174.090 -0.161 0.000 1.472 87 c CA -0.151 56.036 56.329 -0.236 0.000 1.765 87 c CB -0.683 41.754 42.510 -0.123 0.000 1.724 87 c HN 0.663 nan 8.230 nan 0.000 0.560 88 D N 0.817 121.065 120.400 -0.254 0.000 2.183 88 D HA 0.045 4.684 4.640 -0.000 0.000 0.203 88 D C 0.843 177.110 176.300 -0.055 0.000 0.969 88 D CA 0.548 54.498 54.000 -0.084 0.000 0.842 88 D CB -0.078 40.676 40.800 -0.075 0.000 0.957 88 D HN 0.438 nan 8.370 nan 0.000 0.484 89 L N 1.947 123.112 121.223 -0.097 0.000 2.455 89 L HA 0.030 4.370 4.340 -0.000 0.000 0.272 89 L C 1.664 178.518 176.870 -0.026 0.000 1.174 89 L CA -0.422 54.385 54.840 -0.056 0.000 0.869 89 L CB 0.379 42.398 42.059 -0.067 0.000 1.130 89 L HN -0.090 nan 8.230 nan 0.000 0.474 90 N N 2.987 121.681 118.700 -0.011 0.000 2.137 90 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 90 N C 1.581 177.093 175.510 0.003 0.000 1.017 90 N CA 1.642 54.692 53.050 0.001 0.000 0.859 90 N CB -0.029 38.459 38.487 0.002 0.000 1.002 90 N HN 0.622 nan 8.380 nan 0.000 0.428 91 K N -0.051 120.350 120.400 0.001 0.000 2.283 91 K HA 0.045 4.364 4.320 -0.000 0.000 0.202 91 K C 0.936 177.543 176.600 0.011 0.000 1.048 91 K CA 0.935 57.227 56.287 0.008 0.000 0.948 91 K CB 0.029 32.536 32.500 0.012 0.000 0.742 91 K HN 0.010 nan 8.250 nan 0.000 0.458 92 N N 1.432 120.133 118.700 0.002 0.000 2.424 92 N HA 0.013 4.753 4.740 -0.000 0.000 0.178 92 N C 1.013 176.541 175.510 0.029 0.000 1.060 92 N CA 0.539 53.594 53.050 0.009 0.000 0.901 92 N CB 0.193 38.669 38.487 -0.019 0.000 0.979 92 N HN 0.293 nan 8.380 nan 0.000 0.451 93 K N 1.084 121.499 120.400 0.025 0.000 2.074 93 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 93 K C 1.915 178.535 176.600 0.034 0.000 1.048 93 K CA 1.566 57.877 56.287 0.041 0.000 0.926 93 K CB -0.115 32.407 32.500 0.035 0.000 0.713 93 K HN 0.111 nan 8.250 nan 0.000 0.444 94 A N 1.276 124.107 122.820 0.018 0.000 1.930 94 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 94 A C 2.091 179.672 177.584 -0.005 0.000 1.175 94 A CA 0.956 52.994 52.037 0.001 0.000 0.627 94 A CB -0.396 18.602 19.000 -0.002 0.000 0.815 94 A HN 0.235 nan 8.150 nan 0.000 0.443 95 L N -0.216 121.016 121.223 0.015 0.000 2.046 95 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 95 L C 2.377 179.310 176.870 0.104 0.000 1.077 95 L CA 2.145 56.999 54.840 0.024 0.000 0.747 95 L CB -0.896 41.161 42.059 -0.003 0.000 0.896 95 L HN 0.448 nan 8.230 nan 0.000 0.432 96 c N -0.455 118.216 118.600 0.120 0.000 2.440 96 c HA -0.020 4.550 4.570 -0.000 0.000 0.278 96 c C 2.980 177.061 174.090 -0.014 0.000 1.295 96 c CA 0.568 56.957 56.329 0.100 0.000 1.738 96 c CB -1.620 40.993 42.510 0.171 0.000 1.987 96 c HN 0.708 nan 8.230 nan 0.000 0.492 97 A N 0.504 123.320 122.820 -0.008 0.000 1.930 97 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 97 A C 2.211 179.741 177.584 -0.091 0.000 1.175 97 A CA 1.803 53.815 52.037 -0.042 0.000 0.627 97 A CB -0.557 18.426 19.000 -0.029 0.000 0.815 97 A HN 0.678 nan 8.150 nan 0.000 0.443 98 K N -1.262 119.062 120.400 -0.125 0.000 2.063 98 K HA -0.179 4.140 4.320 -0.000 0.000 0.208 98 K C 0.676 177.035 176.600 -0.401 0.000 1.048 98 K CA 1.735 57.857 56.287 -0.274 0.000 0.928 98 K CB -0.305 31.974 32.500 -0.369 0.000 0.713 98 K HN 0.559 nan 8.250 nan 0.000 0.442 99 Y N 1.095 121.342 120.300 -0.088 0.000 2.596 99 Y HA 0.068 4.618 4.550 -0.000 0.000 0.316 99 Y C -0.283 175.508 175.900 -0.181 0.000 1.156 99 Y CA -0.009 58.029 58.100 -0.104 0.000 1.300 99 Y CB -0.012 38.387 38.460 -0.102 0.000 1.130 99 Y HN 0.248 nan 8.280 nan 0.000 0.518 100 D N 0.267 120.619 120.400 -0.080 0.000 2.697 100 D HA -0.176 4.464 4.640 -0.000 0.000 0.235 100 D C -1.024 175.215 176.300 -0.102 0.000 1.167 100 D CA 0.305 54.258 54.000 -0.077 0.000 0.656 100 D CB -0.890 39.881 40.800 -0.049 0.000 1.025 100 D HN 0.041 nan 8.370 nan 0.000 0.419 101 V N 1.854 121.685 119.914 -0.139 0.000 2.432 101 V HA 0.348 4.468 4.120 -0.000 0.000 0.275 101 V C 1.277 177.319 176.094 -0.085 0.000 1.043 101 V CA -0.336 61.885 62.300 -0.131 0.000 0.925 101 V CB 1.664 33.388 31.823 -0.165 0.000 0.985 101 V HN 0.360 nan 8.190 nan 0.000 0.466 102 N N 2.928 121.553 118.700 -0.125 0.000 2.168 102 N HA 0.217 4.957 4.740 -0.000 0.000 0.216 102 N C 0.396 175.706 175.510 -0.334 0.000 1.259 102 N CA 0.444 53.389 53.050 -0.174 0.000 0.902 102 N CB 2.215 40.631 38.487 -0.117 0.000 1.079 102 N HN 0.744 nan 8.380 nan 0.000 0.507 103 G N -0.003 108.569 108.800 -0.381 0.000 2.695 103 G HA2 0.686 4.646 3.960 -0.000 0.000 0.290 103 G HA3 0.686 4.646 3.960 -0.000 0.000 0.290 103 G C -1.741 172.899 174.900 -0.433 0.000 1.410 103 G CA -0.541 44.235 45.100 -0.540 0.000 0.844 103 G HN -0.014 nan 8.290 nan 0.000 0.478 104 F N 0.701 120.641 119.950 -0.017 0.000 2.551 104 F HA 0.590 5.116 4.527 -0.000 0.000 0.316 104 F C -1.960 173.859 175.800 0.031 0.000 1.089 104 F CA -2.055 55.939 58.000 -0.010 0.000 0.915 104 F CB 3.110 42.043 39.000 -0.112 0.000 1.186 104 F HN 0.211 nan 8.300 nan 0.000 0.456 105 P HA 0.291 nan 4.420 nan 0.000 0.290 105 P C -1.091 176.359 177.300 0.249 0.000 1.275 105 P CA -0.460 62.811 63.100 0.285 0.000 0.841 105 P CB 1.924 33.721 31.700 0.161 0.000 1.042 106 T N 2.902 117.646 114.554 0.315 0.000 2.758 106 T HA 0.434 4.784 4.350 -0.000 0.000 0.285 106 T C 0.049 174.943 174.700 0.323 0.000 0.981 106 T CA -0.371 61.893 62.100 0.274 0.000 0.965 106 T CB 0.273 69.290 68.868 0.250 0.000 0.927 106 T HN 0.211 nan 8.240 nan 0.000 0.448 107 L N 4.185 125.565 121.223 0.261 0.000 2.287 107 L HA 0.626 4.966 4.340 -0.000 0.000 0.287 107 L C -0.192 176.858 176.870 0.300 0.000 1.022 107 L CA -0.511 54.497 54.840 0.281 0.000 0.814 107 L CB 1.383 43.614 42.059 0.286 0.000 1.217 107 L HN 0.469 nan 8.230 nan 0.000 0.420 108 M N 3.705 123.514 119.600 0.349 0.000 2.395 108 M HA 0.554 5.034 4.480 -0.000 0.000 0.307 108 M C -1.585 174.866 176.300 0.251 0.000 1.091 108 M CA -0.623 54.838 55.300 0.269 0.000 0.919 108 M CB 2.392 35.189 32.600 0.328 0.000 1.662 108 M HN 0.238 nan 8.290 nan 0.000 0.440 109 V N 5.014 125.023 119.914 0.159 0.000 2.384 109 V HA 0.464 4.584 4.120 -0.000 0.000 0.287 109 V C -1.109 174.999 176.094 0.023 0.000 1.020 109 V CA -0.405 62.015 62.300 0.199 0.000 0.850 109 V CB 1.391 33.397 31.823 0.305 0.000 0.987 109 V HN 0.661 nan 8.190 nan 0.000 0.436 110 F N 5.042 125.077 119.950 0.143 0.000 2.404 110 F HA 0.612 5.139 4.527 -0.000 0.000 0.354 110 F C 0.717 176.659 175.800 0.236 0.000 1.122 110 F CA -0.633 57.469 58.000 0.170 0.000 1.080 110 F CB 1.202 40.223 39.000 0.034 0.000 1.131 110 F HN 0.462 nan 8.300 nan 0.000 0.471 111 R N 4.299 124.990 120.500 0.318 0.000 2.589 111 R HA 0.629 4.969 4.340 -0.000 0.000 0.293 111 R C -3.204 173.029 176.300 -0.111 0.000 0.963 111 R CA -2.043 54.142 56.100 0.141 0.000 0.905 111 R CB 1.663 31.981 30.300 0.029 0.000 1.144 111 R HN 0.232 nan 8.270 nan 0.000 0.459 112 P HA 0.183 nan 4.420 nan 0.000 0.277 112 P C -2.438 174.694 177.300 -0.280 0.000 1.240 112 P CA -1.484 61.130 63.100 -0.810 0.000 0.798 112 P CB 0.748 32.180 31.700 -0.447 0.000 0.979 113 P HA 0.183 nan 4.420 nan 0.000 0.274 113 P C -0.249 177.054 177.300 0.005 0.000 1.231 113 P CA -0.331 62.744 63.100 -0.042 0.000 0.790 113 P CB 0.835 32.540 31.700 0.008 0.000 0.951 114 K N 2.268 122.677 120.400 0.016 0.000 2.368 114 K HA 0.225 4.545 4.320 -0.000 0.000 0.282 114 K C 0.067 176.739 176.600 0.119 0.000 1.035 114 K CA -0.264 56.060 56.287 0.062 0.000 0.973 114 K CB 0.034 32.538 32.500 0.007 0.000 0.957 114 K HN 0.380 nan 8.250 nan 0.000 0.474 130 A N 1.633 124.527 122.820 0.124 0.000 2.386 130 A HA 0.584 4.904 4.320 -0.000 0.000 0.246 130 A C -0.043 177.802 177.584 0.435 0.000 1.089 130 A CA -0.006 52.144 52.037 0.188 0.000 0.790 130 A CB -0.400 18.566 19.000 -0.056 0.000 1.042 130 A HN 0.873 nan 8.150 nan 0.000 0.497 131 H N -0.030 119.400 119.070 0.599 0.000 2.683 131 H HA 0.452 5.008 4.556 -0.000 0.000 0.339 131 H C 0.820 176.417 175.328 0.448 0.000 1.081 131 H CA 0.766 57.103 56.048 0.481 0.000 1.432 131 H CB 0.850 30.900 29.762 0.480 0.000 1.462 131 H HN 0.843 nan 8.280 nan 0.000 0.557 132 A N 3.922 126.945 122.820 0.337 0.000 2.386 132 A HA 0.275 4.594 4.320 -0.000 0.000 0.248 132 A C 0.351 178.037 177.584 0.171 0.000 1.082 132 A CA -0.561 51.614 52.037 0.230 0.000 0.789 132 A CB 0.120 19.193 19.000 0.121 0.000 1.025 132 A HN 0.944 nan 8.150 nan 0.000 0.490 133 N N 0.921 119.643 118.700 0.037 0.000 2.265 133 N HA 0.533 5.272 4.740 -0.000 0.000 0.300 133 N C -1.297 174.151 175.510 -0.104 0.000 1.148 133 N CA -0.621 52.272 53.050 -0.261 0.000 0.772 133 N CB 2.317 40.381 38.487 -0.705 0.000 1.434 133 N HN 0.655 nan 8.380 nan 0.000 0.481 134 E N 0.303 120.448 120.200 -0.091 0.000 2.340 134 E HA 0.360 4.710 4.350 -0.000 0.000 0.273 134 E C -1.157 175.486 176.600 0.072 0.000 0.891 134 E CA -0.948 55.485 56.400 0.055 0.000 0.757 134 E CB 3.013 32.834 29.700 0.201 0.000 1.231 134 E HN 0.290 nan 8.360 nan 0.000 0.439 135 V N 2.859 122.814 119.914 0.068 0.000 2.465 135 V HA 0.102 4.222 4.120 -0.000 0.000 0.279 135 V C -0.750 175.368 176.094 0.040 0.000 1.045 135 V CA -0.412 61.925 62.300 0.062 0.000 0.938 135 V CB 0.570 32.403 31.823 0.018 0.000 0.986 135 V HN 0.570 nan 8.190 nan 0.000 0.467 136 Y N 4.618 124.849 120.300 -0.116 0.000 2.404 136 Y HA 0.332 4.882 4.550 -0.000 0.000 0.344 136 Y C 1.196 176.951 175.900 -0.242 0.000 0.995 136 Y CA -0.327 57.548 58.100 -0.375 0.000 1.201 136 Y CB 1.399 39.628 38.460 -0.385 0.000 1.151 136 Y HN 0.664 nan 8.280 nan 0.000 0.517 137 S N 2.768 118.018 115.700 -0.750 0.000 2.554 137 S HA 0.375 4.844 4.470 -0.000 0.000 0.226 137 S C 0.820 174.967 174.600 -0.754 0.000 0.980 137 S CA -0.061 57.793 58.200 -0.576 0.000 0.939 137 S CB -0.210 62.809 63.200 -0.301 0.000 0.832 137 S HN 0.825 nan 8.310 nan 0.000 0.486 138 G N 1.278 109.187 108.800 -1.485 0.000 2.535 138 G HA2 0.591 4.551 3.960 -0.000 0.000 0.282 138 G HA3 0.591 4.551 3.960 -0.000 0.000 0.282 138 G C 0.169 174.784 174.900 -0.475 0.000 1.350 138 G CA -0.507 44.057 45.100 -0.894 0.000 1.039 138 G HN 0.672 nan 8.290 nan 0.000 0.509 139 A N -0.635 122.126 122.820 -0.098 0.000 2.531 139 A HA 0.312 4.632 4.320 -0.000 0.000 0.236 139 A C 0.962 178.641 177.584 0.158 0.000 1.062 139 A CA -0.072 51.978 52.037 0.021 0.000 0.760 139 A CB 0.110 19.140 19.000 0.049 0.000 0.995 139 A HN 0.578 nan 8.150 nan 0.000 0.501 140 R N 1.683 122.247 120.500 0.107 0.000 4.394 140 R HA 0.129 4.469 4.340 -0.000 0.000 0.257 140 R C -0.188 176.177 176.300 0.109 0.000 1.727 140 R CA 0.370 56.562 56.100 0.153 0.000 1.497 140 R CB -0.527 29.830 30.300 0.095 0.000 1.406 140 R HN 0.849 nan 8.270 nan 0.000 0.745 141 T N -3.150 111.469 114.554 0.109 0.000 2.932 141 T HA 0.197 4.547 4.350 -0.000 0.000 0.289 141 T C 1.047 175.784 174.700 0.062 0.000 1.039 141 T CA -0.952 61.190 62.100 0.070 0.000 1.024 141 T CB 1.700 70.599 68.868 0.053 0.000 1.090 141 T HN 0.015 nan 8.240 nan 0.000 0.496 142 L N 1.973 123.218 121.223 0.036 0.000 1.963 142 L HA -0.067 4.273 4.340 -0.000 0.000 0.220 142 L C 2.832 179.707 176.870 0.008 0.000 1.076 142 L CA 2.910 57.757 54.840 0.012 0.000 0.772 142 L CB -1.453 40.605 42.059 -0.002 0.000 0.892 142 L HN 0.974 nan 8.230 nan 0.000 0.435 143 A N -0.508 122.322 122.820 0.018 0.000 1.873 143 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 143 A C 0.198 177.808 177.584 0.043 0.000 1.193 143 A CA 2.307 54.357 52.037 0.022 0.000 0.629 143 A CB -2.184 16.832 19.000 0.027 0.000 0.826 143 A HN 0.494 nan 8.150 nan 0.000 0.447 144 P HA -0.101 nan 4.420 nan 0.000 0.217 144 P C 1.382 178.727 177.300 0.075 0.000 1.150 144 P CA 0.899 64.081 63.100 0.137 0.000 0.832 144 P CB -0.090 31.730 31.700 0.200 0.000 0.787 145 I N -1.288 119.262 120.570 -0.034 0.000 2.163 145 I HA -0.199 3.970 4.170 -0.000 0.000 0.240 145 I C 2.182 178.224 176.117 -0.125 0.000 1.081 145 I CA 1.343 62.491 61.300 -0.254 0.000 1.353 145 I CB -0.779 37.136 38.000 -0.141 0.000 1.054 145 I HN -0.185 nan 8.210 nan 0.000 0.407 146 V N 0.846 120.725 119.914 -0.058 0.000 2.295 146 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 146 V C 2.100 178.185 176.094 -0.015 0.000 1.049 146 V CA 2.032 64.304 62.300 -0.047 0.000 1.024 146 V CB -0.692 31.103 31.823 -0.047 0.000 0.648 146 V HN 0.400 nan 8.190 nan 0.000 0.447 147 D N -0.533 119.878 120.400 0.019 0.000 2.097 147 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 147 D C 1.896 178.229 176.300 0.054 0.000 0.989 147 D CA 1.361 55.382 54.000 0.036 0.000 0.827 147 D CB -0.365 40.474 40.800 0.064 0.000 0.966 147 D HN 0.446 nan 8.370 nan 0.000 0.456 148 F N 1.746 121.669 119.950 -0.045 0.000 2.126 148 F HA -0.222 4.304 4.527 -0.000 0.000 0.299 148 F C 2.431 178.201 175.800 -0.049 0.000 1.096 148 F CA 1.333 59.318 58.000 -0.024 0.000 1.255 148 F CB -0.167 38.801 39.000 -0.052 0.000 0.997 148 F HN -0.166 nan 8.300 nan 0.000 0.479 149 S N 1.029 116.731 115.700 0.004 0.000 2.348 149 S HA -0.192 4.278 4.470 -0.000 0.000 0.221 149 S C 2.114 176.645 174.600 -0.115 0.000 1.033 149 S CA 1.642 59.809 58.200 -0.055 0.000 1.010 149 S CB -0.743 62.447 63.200 -0.015 0.000 0.891 149 S HN 0.393 nan 8.310 nan 0.000 0.442 150 L N 1.937 123.108 121.223 -0.086 0.000 2.127 150 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 150 L C 2.618 179.419 176.870 -0.116 0.000 1.089 150 L CA 1.409 56.199 54.840 -0.084 0.000 0.757 150 L CB -0.811 41.214 42.059 -0.056 0.000 0.899 150 L HN 0.448 nan 8.230 nan 0.000 0.434 151 S N -0.817 114.785 115.700 -0.163 0.000 2.515 151 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 151 S C 1.793 176.257 174.600 -0.228 0.000 0.987 151 S CA 0.379 58.466 58.200 -0.188 0.000 0.936 151 S CB -0.092 62.983 63.200 -0.209 0.000 0.766 151 S HN 0.254 nan 8.310 nan 0.000 0.528 152 R N 0.642 120.990 120.500 -0.253 0.000 2.427 152 R HA 0.503 4.843 4.340 -0.000 0.000 0.262 152 R C -0.211 176.013 176.300 -0.128 0.000 0.943 152 R CA -0.304 55.672 56.100 -0.207 0.000 1.081 152 R CB -0.349 29.815 30.300 -0.227 0.000 1.166 152 R HN 0.495 nan 8.270 nan 0.000 0.534 153 I N 1.524 122.019 120.570 -0.125 0.000 2.496 153 I HA 0.083 4.252 4.170 -0.000 0.000 0.285 153 I C 0.605 176.637 176.117 -0.142 0.000 1.080 153 I CA -0.511 60.717 61.300 -0.119 0.000 1.404 153 I CB 0.687 38.614 38.000 -0.121 0.000 1.403 153 I HN -0.068 nan 8.210 nan 0.000 0.539 154 R N 5.398 125.806 120.500 -0.153 0.000 2.267 154 R HA 0.207 4.546 4.340 -0.000 0.000 0.319 154 R C -0.462 175.676 176.300 -0.270 0.000 1.067 154 R CA -0.031 55.936 56.100 -0.222 0.000 0.936 154 R CB 0.977 31.156 30.300 -0.202 0.000 1.006 154 R HN 0.612 nan 8.270 nan 0.000 0.452 155 S N 4.070 119.582 115.700 -0.313 0.000 2.457 155 S HA 0.282 4.751 4.470 -0.000 0.000 0.289 155 S C -0.662 173.710 174.600 -0.381 0.000 1.163 155 S CA -0.567 57.475 58.200 -0.263 0.000 1.078 155 S CB 0.381 63.483 63.200 -0.163 0.000 0.987 155 S HN 0.734 nan 8.310 nan 0.000 0.482 156 Y N 3.334 123.554 120.300 -0.133 0.000 2.681 156 Y HA 0.332 4.882 4.550 -0.000 0.000 0.267 156 Y C 0.042 175.873 175.900 -0.115 0.000 1.166 156 Y CA -0.407 57.629 58.100 -0.107 0.000 1.209 156 Y CB 0.828 39.232 38.460 -0.093 0.000 1.161 156 Y HN 0.396 nan 8.280 nan 0.000 0.534 157 V N 1.542 121.441 119.914 -0.026 0.000 2.406 157 V HA 0.185 4.304 4.120 -0.000 0.000 0.272 157 V C -0.054 176.053 176.094 0.021 0.000 1.043 157 V CA -0.921 61.369 62.300 -0.017 0.000 0.915 157 V CB 1.262 33.074 31.823 -0.017 0.000 0.988 157 V HN 0.030 nan 8.190 nan 0.000 0.466 158 K N 5.302 125.689 120.400 -0.021 0.000 2.262 158 K HA 0.278 4.597 4.320 -0.000 0.000 0.282 158 K C -0.229 176.540 176.600 0.282 0.000 1.066 158 K CA -0.069 56.246 56.287 0.048 0.000 0.901 158 K CB 0.471 32.894 32.500 -0.128 0.000 1.089 158 K HN 0.642 nan 8.250 nan 0.000 0.476 159 K N 5.326 125.876 120.400 0.250 0.000 2.172 159 K HA 0.335 4.655 4.320 -0.000 0.000 0.276 159 K C -0.977 175.847 176.600 0.373 0.000 1.013 159 K CA -0.633 55.823 56.287 0.281 0.000 0.913 159 K CB 0.398 32.981 32.500 0.139 0.000 1.055 159 K HN 0.602 nan 8.250 nan 0.000 0.461 160 F N 0.799 120.817 119.950 0.113 0.000 2.629 160 F HA 0.453 4.980 4.527 -0.000 0.000 0.316 160 F C 0.186 176.025 175.800 0.065 0.000 1.081 160 F CA -1.144 56.910 58.000 0.089 0.000 0.954 160 F CB 1.024 40.083 39.000 0.097 0.000 1.337 160 F HN 0.172 nan 8.300 nan 0.000 0.474 161 V N -1.569 118.390 119.914 0.075 0.000 3.612 161 V HA 0.475 4.595 4.120 -0.000 0.000 0.268 161 V C 0.214 176.316 176.094 0.012 0.000 1.365 161 V CA -0.134 62.142 62.300 -0.039 0.000 1.044 161 V CB -0.184 31.647 31.823 0.013 0.000 0.820 161 V HN 0.739 nan 8.190 nan 0.000 0.444 162 R N 0.384 120.979 120.500 0.158 0.000 2.288 162 R HA 0.533 4.872 4.340 -0.000 0.000 0.326 162 R C 0.584 177.062 176.300 0.297 0.000 0.959 162 R CA -0.396 55.806 56.100 0.171 0.000 0.834 162 R CB 2.223 32.613 30.300 0.151 0.000 1.157 162 R HN 0.292 nan 8.270 nan 0.000 0.470 163 I N 2.893 123.604 120.570 0.234 0.000 2.700 163 I HA -0.267 3.903 4.170 -0.000 0.000 0.261 163 I C 1.705 178.013 176.117 0.319 0.000 1.219 163 I CA 1.537 63.037 61.300 0.334 0.000 1.463 163 I CB 0.063 38.198 38.000 0.225 0.000 1.092 163 I HN 0.693 nan 8.210 nan 0.000 0.452 164 D N -0.367 120.185 120.400 0.255 0.000 2.264 164 D HA -0.218 4.422 4.640 -0.000 0.000 0.208 164 D C 1.846 178.286 176.300 0.233 0.000 0.966 164 D CA 1.658 55.838 54.000 0.300 0.000 0.864 164 D CB -0.575 40.352 40.800 0.211 0.000 0.933 164 D HN 0.451 nan 8.370 nan 0.000 0.499 165 T N -1.142 113.505 114.554 0.154 0.000 3.055 165 T HA -0.066 4.284 4.350 -0.000 0.000 0.265 165 T C 2.061 176.680 174.700 -0.135 0.000 1.111 165 T CA 0.241 62.350 62.100 0.016 0.000 1.118 165 T CB -0.420 68.472 68.868 0.041 0.000 0.909 165 T HN 0.044 nan 8.240 nan 0.000 0.501 166 L N 2.535 123.701 121.223 -0.095 0.000 2.051 166 L HA 0.084 4.424 4.340 -0.000 0.000 0.214 166 L C 2.631 179.295 176.870 -0.343 0.000 1.076 166 L CA 2.142 56.799 54.840 -0.305 0.000 0.758 166 L CB -1.346 40.658 42.059 -0.092 0.000 0.890 166 L HN 0.380 nan 8.230 nan 0.000 0.433 167 G N -1.786 106.740 108.800 -0.456 0.000 2.513 167 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.219 167 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.219 167 G C 1.728 176.354 174.900 -0.455 0.000 1.160 167 G CA 1.196 45.794 45.100 -0.836 0.000 0.767 167 G HN 0.520 nan 8.290 nan 0.000 0.571 168 S N -0.037 115.455 115.700 -0.348 0.000 2.355 168 S HA -0.003 4.467 4.470 -0.000 0.000 0.222 168 S C 2.493 176.969 174.600 -0.207 0.000 1.031 168 S CA 1.164 59.228 58.200 -0.226 0.000 0.993 168 S CB -0.320 62.784 63.200 -0.160 0.000 0.859 168 S HN 0.344 nan 8.310 nan 0.000 0.453 169 L N 1.248 122.309 121.223 -0.271 0.000 2.043 169 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 169 L C 2.469 179.193 176.870 -0.245 0.000 1.075 169 L CA 1.306 55.975 54.840 -0.285 0.000 0.752 169 L CB -0.731 40.987 42.059 -0.569 0.000 0.891 169 L HN 0.360 nan 8.230 nan 0.000 0.432 170 L N 0.058 121.105 121.223 -0.293 0.000 2.187 170 L HA -0.192 4.147 4.340 -0.000 0.000 0.213 170 L C 2.619 179.438 176.870 -0.086 0.000 1.100 170 L CA 1.269 56.001 54.840 -0.181 0.000 0.765 170 L CB -0.559 41.395 42.059 -0.174 0.000 0.904 170 L HN 0.454 nan 8.230 nan 0.000 0.437 171 R N -0.052 120.389 120.500 -0.099 0.000 2.317 171 R HA 0.017 4.357 4.340 -0.000 0.000 0.208 171 R C 1.420 177.696 176.300 -0.040 0.000 0.914 171 R CA 0.149 56.213 56.100 -0.060 0.000 1.060 171 R CB -0.061 30.194 30.300 -0.075 0.000 1.015 171 R HN 0.256 nan 8.270 nan 0.000 0.498 172 K N 0.613 120.991 120.400 -0.036 0.000 2.400 172 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 172 K C 0.304 176.909 176.600 0.009 0.000 1.033 172 K CA 0.309 56.589 56.287 -0.011 0.000 1.021 172 K CB 0.531 33.030 32.500 -0.002 0.000 0.808 172 K HN 0.056 nan 8.250 nan 0.000 0.505 173 S N 0.114 115.823 115.700 0.016 0.000 2.569 173 S HA 0.318 4.788 4.470 -0.000 0.000 0.280 173 S C -2.241 172.361 174.600 0.003 0.000 1.111 173 S CA -1.549 56.661 58.200 0.017 0.000 0.887 173 S CB 1.495 64.721 63.200 0.043 0.000 1.095 173 S HN -0.115 nan 8.310 nan 0.000 0.476 174 P HA 0.134 nan 4.420 nan 0.000 0.236 174 P C -0.368 176.900 177.300 -0.053 0.000 1.177 174 P CA 0.267 63.351 63.100 -0.026 0.000 0.773 174 P CB 0.138 31.820 31.700 -0.031 0.000 0.878 175 K N 0.324 120.686 120.400 -0.063 0.000 2.098 175 K HA 0.368 4.688 4.320 -0.000 0.000 0.257 175 K C 0.534 177.082 176.600 -0.086 0.000 0.999 175 K CA -0.832 55.376 56.287 -0.132 0.000 0.924 175 K CB 0.948 33.363 32.500 -0.142 0.000 1.028 175 K HN -0.017 nan 8.250 nan 0.000 0.466 176 L N 1.180 122.306 121.223 -0.163 0.000 2.436 176 L HA 0.128 4.468 4.340 -0.000 0.000 0.265 176 L C 0.168 177.096 176.870 0.096 0.000 1.168 176 L CA -0.200 54.629 54.840 -0.018 0.000 0.815 176 L CB 0.999 42.992 42.059 -0.109 0.000 1.109 176 L HN 0.588 nan 8.230 nan 0.000 0.462 177 S N 1.328 117.133 115.700 0.176 0.000 2.462 177 S HA 0.430 4.900 4.470 -0.000 0.000 0.294 177 S C -0.232 174.493 174.600 0.208 0.000 1.144 177 S CA -0.591 57.747 58.200 0.230 0.000 1.088 177 S CB 1.799 65.125 63.200 0.210 0.000 1.009 177 S HN 0.288 nan 8.310 nan 0.000 0.484 178 V N 4.392 124.331 119.914 0.042 0.000 2.347 178 V HA 0.390 4.510 4.120 -0.000 0.000 0.280 178 V C -0.346 175.919 176.094 0.285 0.000 1.021 178 V CA -0.511 61.780 62.300 -0.016 0.000 0.847 178 V CB 1.382 32.886 31.823 -0.531 0.000 0.990 178 V HN 0.673 nan 8.190 nan 0.000 0.444 179 V N 6.505 126.619 119.914 0.334 0.000 2.417 179 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 179 V C -0.363 175.777 176.094 0.076 0.000 1.024 179 V CA -0.653 61.807 62.300 0.266 0.000 0.861 179 V CB 1.765 33.700 31.823 0.187 0.000 0.985 179 V HN 0.670 nan 8.190 nan 0.000 0.436 180 L N 6.015 127.251 121.223 0.022 0.000 2.265 180 L HA 0.590 4.930 4.340 -0.000 0.000 0.289 180 L C -0.792 175.939 176.870 -0.231 0.000 1.033 180 L CA 0.202 54.953 54.840 -0.148 0.000 0.814 180 L CB 0.576 42.324 42.059 -0.518 0.000 1.203 180 L HN 0.474 nan 8.230 nan 0.000 0.423 181 F N 3.889 123.863 119.950 0.040 0.000 2.423 181 F HA 0.317 4.843 4.527 -0.000 0.000 0.356 181 F C 1.058 176.832 175.800 -0.043 0.000 1.170 181 F CA 0.081 58.084 58.000 0.004 0.000 1.163 181 F CB 0.817 39.834 39.000 0.028 0.000 1.318 181 F HN 0.533 nan 8.300 nan 0.000 0.569 182 S N 2.864 118.577 115.700 0.022 0.000 2.545 182 S HA 0.150 4.620 4.470 -0.000 0.000 0.275 182 S C 1.266 175.868 174.600 0.003 0.000 1.299 182 S CA -0.875 57.313 58.200 -0.021 0.000 1.048 182 S CB 0.614 63.772 63.200 -0.069 0.000 0.938 182 S HN 0.767 nan 8.310 nan 0.000 0.496 183 K N 3.088 123.487 120.400 -0.001 0.000 2.486 183 K HA 0.028 4.348 4.320 -0.000 0.000 0.194 183 K C 0.671 177.267 176.600 -0.007 0.000 1.033 183 K CA 0.314 56.601 56.287 -0.000 0.000 1.004 183 K CB -0.158 32.342 32.500 0.000 0.000 0.798 183 K HN 0.744 nan 8.250 nan 0.000 0.495 184 Q N -0.353 119.440 119.800 -0.013 0.000 2.552 184 Q HA 0.203 4.543 4.340 -0.000 0.000 0.289 184 Q C -0.428 175.563 176.000 -0.015 0.000 1.097 184 Q CA -0.904 54.892 55.803 -0.011 0.000 0.812 184 Q CB 1.356 30.089 28.738 -0.008 0.000 1.460 184 Q HN -0.089 nan 8.270 nan 0.000 0.452 185 D N -0.083 120.311 120.400 -0.010 0.000 2.323 185 D HA 0.075 4.715 4.640 -0.000 0.000 0.218 185 D C -0.343 175.957 176.300 0.000 0.000 0.973 185 D CA 0.399 54.393 54.000 -0.010 0.000 0.890 185 D CB 0.663 41.458 40.800 -0.009 0.000 1.011 185 D HN 0.363 nan 8.370 nan 0.000 0.499 186 K N 1.077 121.480 120.400 0.005 0.000 2.270 186 K HA 0.170 4.490 4.320 -0.000 0.000 0.276 186 K C 0.124 176.740 176.600 0.027 0.000 1.023 186 K CA -0.576 55.719 56.287 0.013 0.000 0.955 186 K CB 1.566 34.070 32.500 0.008 0.000 0.975 186 K HN 0.050 nan 8.250 nan 0.000 0.471 187 I N 3.148 123.745 120.570 0.046 0.000 2.452 187 I HA -0.046 4.124 4.170 -0.000 0.000 0.287 187 I C 1.021 177.180 176.117 0.069 0.000 1.079 187 I CA 0.196 61.550 61.300 0.090 0.000 1.387 187 I CB 0.133 38.199 38.000 0.110 0.000 1.404 187 I HN 0.611 nan 8.210 nan 0.000 0.522 188 S N 7.596 123.347 115.700 0.084 0.000 2.585 188 S HA 0.266 4.736 4.470 -0.000 0.000 0.273 188 S C -1.739 172.893 174.600 0.053 0.000 1.339 188 S CA -0.899 57.335 58.200 0.057 0.000 1.028 188 S CB 1.008 64.240 63.200 0.053 0.000 0.906 188 S HN 0.403 nan 8.310 nan 0.000 0.528 189 P HA -0.081 nan 4.420 nan 0.000 0.216 189 P C 1.544 178.840 177.300 -0.007 0.000 1.150 189 P CA 0.607 63.698 63.100 -0.015 0.000 0.837 189 P CB -0.058 31.628 31.700 -0.023 0.000 0.786 190 V N -1.343 118.589 119.914 0.029 0.000 2.295 190 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 190 V C 2.277 178.418 176.094 0.079 0.000 1.049 190 V CA 1.720 64.048 62.300 0.047 0.000 1.024 190 V CB -1.278 30.582 31.823 0.063 0.000 0.648 190 V HN 0.052 nan 8.190 nan 0.000 0.447 191 Y N 1.194 121.464 120.300 -0.049 0.000 2.224 191 Y HA -0.190 4.359 4.550 -0.000 0.000 0.289 191 Y C 2.431 178.250 175.900 -0.135 0.000 1.146 191 Y CA 1.507 59.566 58.100 -0.069 0.000 1.182 191 Y CB -0.326 38.119 38.460 -0.025 0.000 0.983 191 Y HN 0.229 nan 8.280 nan 0.000 0.524 192 K N -0.438 119.892 120.400 -0.116 0.000 2.057 192 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 192 K C 2.343 178.774 176.600 -0.281 0.000 1.049 192 K CA 1.728 57.878 56.287 -0.228 0.000 0.931 192 K CB -0.349 32.067 32.500 -0.141 0.000 0.714 192 K HN 0.418 nan 8.250 nan 0.000 0.440 193 S N 0.988 116.557 115.700 -0.219 0.000 2.423 193 S HA -0.076 4.393 4.470 -0.000 0.000 0.231 193 S C 1.995 176.474 174.600 -0.202 0.000 1.014 193 S CA 0.716 58.760 58.200 -0.259 0.000 0.965 193 S CB -0.435 62.683 63.200 -0.137 0.000 0.785 193 S HN 0.194 nan 8.310 nan 0.000 0.495 194 I N 2.008 122.460 120.570 -0.197 0.000 2.315 194 I HA -0.075 4.095 4.170 -0.000 0.000 0.248 194 I C 3.033 178.883 176.117 -0.445 0.000 1.117 194 I CA 1.062 62.269 61.300 -0.155 0.000 1.404 194 I CB -0.582 37.355 38.000 -0.106 0.000 1.071 194 I HN 0.434 nan 8.210 nan 0.000 0.419 195 A N 0.837 123.134 122.820 -0.871 0.000 1.969 195 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 195 A C 2.285 179.667 177.584 -0.337 0.000 1.169 195 A CA 1.162 52.573 52.037 -1.043 0.000 0.635 195 A CB -0.621 17.871 19.000 -0.845 0.000 0.810 195 A HN 0.357 nan 8.150 nan 0.000 0.445 196 L N -0.571 120.498 121.223 -0.257 0.000 2.027 196 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 196 L C 2.017 178.837 176.870 -0.083 0.000 1.074 196 L CA 1.360 56.099 54.840 -0.168 0.000 0.745 196 L CB -0.661 41.194 42.059 -0.341 0.000 0.898 196 L HN 0.271 nan 8.230 nan 0.000 0.433 197 D N -0.722 119.642 120.400 -0.060 0.000 2.182 197 D HA -0.202 4.438 4.640 -0.000 0.000 0.201 197 D C 1.262 177.419 176.300 -0.238 0.000 0.986 197 D CA 1.438 55.384 54.000 -0.090 0.000 0.847 197 D CB -0.121 40.624 40.800 -0.091 0.000 0.942 197 D HN 0.411 nan 8.370 nan 0.000 0.467 198 W N 0.427 121.767 121.300 0.067 0.000 2.926 198 W HA 0.302 4.962 4.660 -0.000 0.000 0.419 198 W C -0.137 176.490 176.519 0.180 0.000 0.993 198 W CA -0.903 56.571 57.345 0.215 0.000 2.025 198 W CB -0.118 29.625 29.460 0.471 0.000 1.152 198 W HN -0.199 nan 8.180 nan 0.000 0.659 199 L N 1.480 122.795 121.223 0.152 0.000 2.559 199 L HA 0.327 4.666 4.340 -0.000 0.000 0.274 199 L C 1.370 178.242 176.870 0.004 0.000 1.205 199 L CA 2.036 56.871 54.840 -0.008 0.000 0.907 199 L CB 0.318 42.254 42.059 -0.206 0.000 1.153 199 L HN 0.437 nan 8.230 nan 0.000 0.490 200 G N 3.109 111.902 108.800 -0.012 0.000 2.241 200 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 200 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 200 G C 1.144 176.027 174.900 -0.028 0.000 0.998 200 G CA 0.542 45.622 45.100 -0.033 0.000 0.621 200 G HN 0.633 nan 8.290 nan 0.000 0.519 201 K N -1.131 119.296 120.400 0.045 0.000 2.313 201 K HA 0.454 4.773 4.320 -0.000 0.000 0.197 201 K C 0.109 176.408 176.600 -0.501 0.000 1.061 201 K CA 0.510 56.718 56.287 -0.130 0.000 0.980 201 K CB 0.540 33.128 32.500 0.147 0.000 0.888 201 K HN 0.328 nan 8.250 nan 0.000 0.502 202 F N 0.668 120.624 119.950 0.010 0.000 2.613 202 F HA 0.279 4.806 4.527 -0.000 0.000 0.310 202 F C -0.743 174.947 175.800 -0.183 0.000 1.085 202 F CA -1.356 56.510 58.000 -0.224 0.000 0.945 202 F CB 1.674 40.333 39.000 -0.568 0.000 1.298 202 F HN -0.249 nan 8.300 nan 0.000 0.455 203 D N 1.666 122.042 120.400 -0.041 0.000 2.193 203 D HA 0.366 5.005 4.640 -0.000 0.000 0.244 203 D C -1.029 175.145 176.300 -0.211 0.000 1.064 203 D CA 0.028 54.003 54.000 -0.042 0.000 0.845 203 D CB 1.366 42.187 40.800 0.035 0.000 1.148 203 D HN 0.110 nan 8.370 nan 0.000 0.464 204 F N 1.910 121.767 119.950 -0.155 0.000 2.436 204 F HA 0.399 4.926 4.527 -0.000 0.000 0.340 204 F C -0.104 175.558 175.800 -0.229 0.000 1.113 204 F CA -0.648 57.300 58.000 -0.087 0.000 1.022 204 F CB 0.950 39.817 39.000 -0.221 0.000 1.128 204 F HN 0.191 nan 8.300 nan 0.000 0.466 205 Y N 0.194 120.716 120.300 0.369 0.000 2.605 205 Y HA 0.654 5.204 4.550 -0.000 0.000 0.343 205 Y C -0.164 176.015 175.900 0.465 0.000 1.036 205 Y CA -1.181 57.149 58.100 0.384 0.000 1.065 205 Y CB 2.319 40.956 38.460 0.296 0.000 1.288 205 Y HN 0.456 nan 8.280 nan 0.000 0.481 206 S N 1.830 117.870 115.700 0.567 0.000 2.546 206 S HA 0.752 5.222 4.470 -0.000 0.000 0.272 206 S C -1.909 172.650 174.600 -0.068 0.000 1.140 206 S CA -0.510 57.828 58.200 0.231 0.000 0.920 206 S CB 0.929 64.267 63.200 0.230 0.000 1.083 206 S HN 0.682 nan 8.310 nan 0.000 0.476 207 I N 3.784 124.169 120.570 -0.309 0.000 2.607 207 I HA 0.491 4.661 4.170 -0.000 0.000 0.290 207 I C -0.235 175.754 176.117 -0.213 0.000 1.129 207 I CA -0.455 60.543 61.300 -0.503 0.000 1.042 207 I CB 2.160 39.539 38.000 -1.034 0.000 1.242 207 I HN 0.804 nan 8.210 nan 0.000 0.421 208 S N 5.262 120.877 115.700 -0.142 0.000 2.549 208 S HA 0.187 4.657 4.470 -0.000 0.000 0.283 208 S C 0.822 175.411 174.600 -0.017 0.000 1.320 208 S CA -0.578 57.588 58.200 -0.057 0.000 1.058 208 S CB 0.949 64.122 63.200 -0.046 0.000 0.882 208 S HN 0.736 nan 8.310 nan 0.000 0.498 209 N N 3.205 121.919 118.700 0.023 0.000 2.094 209 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 209 N C 1.204 176.714 175.510 0.001 0.000 1.023 209 N CA 1.581 54.652 53.050 0.035 0.000 0.857 209 N CB -0.375 38.124 38.487 0.020 0.000 1.013 209 N HN 0.719 nan 8.380 nan 0.000 0.426 210 K N 0.698 121.092 120.400 -0.010 0.000 2.515 210 K HA 0.039 4.359 4.320 -0.000 0.000 0.196 210 K C 1.195 177.785 176.600 -0.018 0.000 1.038 210 K CA 0.611 56.888 56.287 -0.016 0.000 0.967 210 K CB 0.168 32.659 32.500 -0.015 0.000 0.780 210 K HN 0.194 nan 8.250 nan 0.000 0.483 211 K N 0.566 120.952 120.400 -0.023 0.000 2.372 211 K HA 0.170 4.490 4.320 -0.000 0.000 0.200 211 K C -0.059 176.530 176.600 -0.019 0.000 1.022 211 K CA -0.069 56.202 56.287 -0.027 0.000 1.125 211 K CB 0.367 32.837 32.500 -0.049 0.000 0.855 211 K HN 0.067 nan 8.250 nan 0.000 0.524 212 L N 1.550 122.767 121.223 -0.009 0.000 2.371 212 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 212 L C -0.028 176.836 176.870 -0.011 0.000 1.124 212 L CA -0.125 54.717 54.840 0.004 0.000 0.816 212 L CB 0.605 42.668 42.059 0.007 0.000 1.129 212 L HN -0.071 nan 8.230 nan 0.000 0.448 213 K N 2.693 123.090 120.400 -0.005 0.000 2.601 213 K HA 0.200 4.520 4.320 -0.000 0.000 0.249 213 K C -0.766 175.817 176.600 -0.028 0.000 0.966 213 K CA -0.821 55.458 56.287 -0.014 0.000 0.827 213 K CB 1.638 34.140 32.500 0.004 0.000 1.178 213 K HN 0.394 nan 8.250 nan 0.000 0.437 214 Q N 2.997 122.763 119.800 -0.057 0.000 2.375 214 Q HA -0.067 4.273 4.340 -0.000 0.000 0.344 214 Q C -1.061 174.902 176.000 -0.062 0.000 1.169 214 Q CA 0.997 56.746 55.803 -0.089 0.000 1.035 214 Q CB 0.350 29.035 28.738 -0.088 0.000 1.222 214 Q HN 0.545 nan 8.270 nan 0.000 0.412 215 L N 2.487 123.645 121.223 -0.107 0.000 2.379 215 L HA 0.504 4.844 4.340 -0.000 0.000 0.269 215 L C 0.518 177.416 176.870 0.046 0.000 1.084 215 L CA -0.789 54.033 54.840 -0.030 0.000 0.802 215 L CB 1.337 43.326 42.059 -0.118 0.000 1.175 215 L HN 0.787 nan 8.230 nan 0.000 0.448 216 T N -2.668 111.967 114.554 0.135 0.000 2.907 216 T HA 0.382 4.732 4.350 -0.000 0.000 0.284 216 T C -0.310 174.549 174.700 0.264 0.000 1.004 216 T CA -1.100 61.087 62.100 0.146 0.000 1.063 216 T CB 1.364 70.286 68.868 0.090 0.000 0.992 216 T HN 0.604 nan 8.240 nan 0.000 0.483 217 D N 2.136 122.674 120.400 0.230 0.000 2.356 217 D HA 0.110 4.750 4.640 -0.000 0.000 0.258 217 D C 1.168 177.447 176.300 -0.035 0.000 1.279 217 D CA -0.737 53.351 54.000 0.148 0.000 1.016 217 D CB -0.009 40.867 40.800 0.126 0.000 1.107 217 D HN 0.480 nan 8.370 nan 0.000 0.544 218 M N -2.880 116.630 119.600 -0.150 0.000 2.843 218 M HA -0.223 4.257 4.480 -0.000 0.000 0.171 218 M C -0.251 175.983 176.300 -0.111 0.000 0.656 218 M CA 0.420 55.650 55.300 -0.117 0.000 0.629 218 M CB -2.887 29.686 32.600 -0.045 0.000 2.287 218 M HN 0.657 nan 8.290 nan 0.000 0.348 219 N N 3.124 121.735 118.700 -0.149 0.000 2.423 219 N HA 0.055 4.795 4.740 -0.000 0.000 0.275 219 N C -1.198 174.290 175.510 -0.035 0.000 1.283 219 N CA -0.669 52.367 53.050 -0.023 0.000 0.932 219 N CB 0.832 39.400 38.487 0.135 0.000 1.185 219 N HN 0.250 nan 8.380 nan 0.000 0.483 220 P HA -0.088 nan 4.420 nan 0.000 0.226 220 P C 0.698 177.961 177.300 -0.060 0.000 1.146 220 P CA 1.060 64.135 63.100 -0.042 0.000 0.773 220 P CB 0.234 31.915 31.700 -0.032 0.000 0.772 221 T N -1.933 112.587 114.554 -0.057 0.000 3.055 221 T HA -0.044 4.306 4.350 -0.000 0.000 0.265 221 T C 0.734 175.185 174.700 -0.414 0.000 1.111 221 T CA 1.089 63.059 62.100 -0.217 0.000 1.118 221 T CB -0.478 68.243 68.868 -0.246 0.000 0.909 221 T HN 0.222 nan 8.240 nan 0.000 0.501 222 Y N 0.476 120.737 120.300 -0.065 0.000 2.682 222 Y HA 0.356 4.906 4.550 -0.000 0.000 0.251 222 Y C 1.714 177.544 175.900 -0.116 0.000 1.172 222 Y CA -0.883 57.186 58.100 -0.052 0.000 1.186 222 Y CB 0.163 38.646 38.460 0.037 0.000 1.216 222 Y HN 0.211 nan 8.280 nan 0.000 0.540 223 E N 0.812 120.996 120.200 -0.026 0.000 2.153 223 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 223 E C 1.371 177.965 176.600 -0.009 0.000 0.988 223 E CA 1.150 57.521 56.400 -0.047 0.000 0.811 223 E CB 0.022 29.689 29.700 -0.055 0.000 0.746 223 E HN 0.477 nan 8.360 nan 0.000 0.466 224 K N 0.336 120.735 120.400 -0.002 0.000 2.366 224 K HA -0.021 4.299 4.320 -0.000 0.000 0.198 224 K C 0.848 177.480 176.600 0.052 0.000 1.044 224 K CA 1.092 57.387 56.287 0.013 0.000 0.973 224 K CB 0.351 32.848 32.500 -0.005 0.000 0.767 224 K HN 0.067 nan 8.250 nan 0.000 0.475 225 T N -1.330 113.281 114.554 0.096 0.000 3.317 225 T HA 0.229 4.579 4.350 -0.000 0.000 0.361 225 T C -2.188 172.649 174.700 0.228 0.000 1.499 225 T CA -1.825 60.372 62.100 0.162 0.000 1.529 225 T CB 1.238 70.222 68.868 0.192 0.000 0.997 225 T HN -0.172 nan 8.240 nan 0.000 0.624 226 P HA -0.067 nan 4.420 nan 0.000 0.218 226 P C 1.230 178.686 177.300 0.260 0.000 1.149 226 P CA 1.020 64.234 63.100 0.189 0.000 0.817 226 P CB 0.449 32.212 31.700 0.106 0.000 0.785 227 E N -0.055 120.283 120.200 0.230 0.000 2.072 227 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 227 E C 2.176 178.982 176.600 0.344 0.000 0.985 227 E CA 0.759 57.318 56.400 0.266 0.000 0.801 227 E CB -0.678 29.157 29.700 0.225 0.000 0.750 227 E HN 0.216 nan 8.360 nan 0.000 0.452 228 I N 0.763 121.551 120.570 0.363 0.000 2.286 228 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 228 I C 2.297 178.566 176.117 0.254 0.000 1.115 228 I CA 0.828 62.357 61.300 0.382 0.000 1.392 228 I CB -1.170 37.059 38.000 0.382 0.000 1.065 228 I HN 0.015 nan 8.210 nan 0.000 0.418 229 F N 2.272 122.271 119.950 0.081 0.000 2.075 229 F HA -0.230 4.297 4.527 -0.000 0.000 0.297 229 F C 2.485 178.231 175.800 -0.090 0.000 1.113 229 F CA 1.820 59.746 58.000 -0.123 0.000 1.218 229 F CB -0.290 38.667 39.000 -0.072 0.000 0.984 229 F HN -0.038 nan 8.300 nan 0.000 0.472 230 K N -1.043 119.392 120.400 0.059 0.000 2.063 230 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 230 K C 2.048 178.563 176.600 -0.142 0.000 1.048 230 K CA 1.999 58.260 56.287 -0.044 0.000 0.928 230 K CB -0.848 31.712 32.500 0.102 0.000 0.713 230 K HN 0.402 nan 8.250 nan 0.000 0.442 231 Y N 1.997 122.172 120.300 -0.208 0.000 2.097 231 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 231 Y C 1.864 177.556 175.900 -0.346 0.000 1.152 231 Y CA 1.450 59.325 58.100 -0.376 0.000 1.136 231 Y CB -0.350 37.661 38.460 -0.749 0.000 0.975 231 Y HN -0.071 nan 8.280 nan 0.000 0.498 232 L N -0.014 121.009 121.223 -0.333 0.000 1.989 232 L HA -0.301 4.039 4.340 -0.000 0.000 0.211 232 L C 2.559 179.124 176.870 -0.507 0.000 1.071 232 L CA 1.868 56.460 54.840 -0.414 0.000 0.749 232 L CB -0.811 41.055 42.059 -0.321 0.000 0.890 232 L HN 0.304 nan 8.230 nan 0.000 0.431 233 Q N -0.314 119.139 119.800 -0.577 0.000 2.297 233 Q HA -0.218 4.122 4.340 -0.000 0.000 0.208 233 Q C 2.158 177.930 176.000 -0.379 0.000 0.981 233 Q CA 0.966 56.473 55.803 -0.494 0.000 0.876 233 Q CB -0.082 28.319 28.738 -0.562 0.000 0.921 233 Q HN 0.284 nan 8.270 nan 0.000 0.446 234 K N 0.914 121.068 120.400 -0.411 0.000 2.167 234 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 234 K C 1.817 178.171 176.600 -0.410 0.000 1.052 234 K CA 1.108 57.180 56.287 -0.359 0.000 0.956 234 K CB 0.309 32.607 32.500 -0.336 0.000 0.735 234 K HN 0.259 nan 8.250 nan 0.000 0.451 235 V N -2.482 117.094 119.914 -0.563 0.000 3.263 235 V HA 0.100 4.220 4.120 -0.000 0.000 0.248 235 V C 2.175 178.000 176.094 -0.447 0.000 1.145 235 V CA 0.176 62.147 62.300 -0.548 0.000 1.107 235 V CB -0.342 31.005 31.823 -0.793 0.000 0.797 235 V HN -0.004 nan 8.190 nan 0.000 0.467 236 I N 1.779 122.103 120.570 -0.411 0.000 2.151 236 I HA -0.128 4.042 4.170 -0.000 0.000 0.243 236 I C 0.438 176.426 176.117 -0.215 0.000 1.080 236 I CA 2.328 63.451 61.300 -0.295 0.000 1.339 236 I CB -1.558 36.304 38.000 -0.229 0.000 1.039 236 I HN 0.345 nan 8.210 nan 0.000 0.409 237 P HA -0.211 nan 4.420 nan 0.000 0.214 237 P C 1.220 178.440 177.300 -0.134 0.000 1.163 237 P CA 1.842 64.854 63.100 -0.146 0.000 0.889 237 P CB -0.120 31.496 31.700 -0.141 0.000 0.790 238 E N -0.866 119.241 120.200 -0.154 0.000 2.170 238 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 238 E C 2.404 178.926 176.600 -0.130 0.000 0.981 238 E CA 0.411 56.733 56.400 -0.130 0.000 0.830 238 E CB -0.180 29.443 29.700 -0.129 0.000 0.775 238 E HN 0.249 nan 8.360 nan 0.000 0.470 239 Q N 0.709 120.402 119.800 -0.178 0.000 2.119 239 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 239 Q C 2.094 178.035 176.000 -0.098 0.000 0.972 239 Q CA 0.875 56.581 55.803 -0.161 0.000 0.847 239 Q CB -0.209 28.358 28.738 -0.286 0.000 0.903 239 Q HN 0.204 nan 8.270 nan 0.000 0.433 240 R N 0.331 120.771 120.500 -0.100 0.000 2.159 240 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 240 R C 1.549 177.820 176.300 -0.048 0.000 1.131 240 R CA 1.233 57.296 56.100 -0.062 0.000 0.982 240 R CB 0.308 30.568 30.300 -0.066 0.000 0.868 240 R HN 0.166 nan 8.270 nan 0.000 0.453 241 Q N -0.149 119.617 119.800 -0.057 0.000 2.373 241 Q HA 0.106 4.446 4.340 -0.000 0.000 0.210 241 Q C 0.801 176.777 176.000 -0.039 0.000 0.913 241 Q CA 0.235 56.011 55.803 -0.045 0.000 0.911 241 Q CB 0.101 28.809 28.738 -0.049 0.000 1.040 241 Q HN 0.118 nan 8.270 nan 0.000 0.521 242 S N 2.531 118.203 115.700 -0.046 0.000 2.542 242 S HA -0.084 4.386 4.470 -0.000 0.000 0.287 242 S C 0.775 175.362 174.600 -0.022 0.000 1.315 242 S CA 0.434 58.612 58.200 -0.037 0.000 1.037 242 S CB 0.407 63.581 63.200 -0.043 0.000 0.822 242 S HN 0.376 nan 8.310 nan 0.000 0.513 243 D N 2.295 122.685 120.400 -0.017 0.000 2.369 243 D HA 0.144 4.784 4.640 -0.000 0.000 0.211 243 D C -0.046 176.251 176.300 -0.005 0.000 1.077 243 D CA 0.089 54.083 54.000 -0.011 0.000 0.842 243 D CB 0.208 41.001 40.800 -0.011 0.000 0.947 243 D HN 0.386 nan 8.370 nan 0.000 0.509 244 K N 0.196 120.594 120.400 -0.003 0.000 2.238 244 K HA 0.526 4.846 4.320 -0.000 0.000 0.239 244 K C -0.434 176.179 176.600 0.022 0.000 0.987 244 K CA -0.747 55.545 56.287 0.008 0.000 0.857 244 K CB 2.130 34.633 32.500 0.006 0.000 1.154 244 K HN -0.199 nan 8.250 nan 0.000 0.439 245 S N 0.912 116.631 115.700 0.032 0.000 2.616 245 S HA 0.297 4.767 4.470 -0.000 0.000 0.277 245 S C -0.693 173.963 174.600 0.093 0.000 1.234 245 S CA -0.694 57.537 58.200 0.052 0.000 1.028 245 S CB 0.926 64.129 63.200 0.005 0.000 0.988 245 S HN 0.462 nan 8.310 nan 0.000 0.522 246 K N 2.068 122.569 120.400 0.170 0.000 2.443 246 K HA 0.570 4.890 4.320 -0.000 0.000 0.252 246 K C -1.719 175.079 176.600 0.331 0.000 0.933 246 K CA -0.632 55.790 56.287 0.226 0.000 0.792 246 K CB 1.185 33.794 32.500 0.182 0.000 1.185 246 K HN 0.610 nan 8.250 nan 0.000 0.425 247 L N 4.951 126.335 121.223 0.269 0.000 2.322 247 L HA 0.655 4.995 4.340 -0.000 0.000 0.281 247 L C -1.519 175.514 176.870 0.272 0.000 1.014 247 L CA -0.777 54.201 54.840 0.230 0.000 0.815 247 L CB 1.708 43.817 42.059 0.084 0.000 1.247 247 L HN 0.497 nan 8.230 nan 0.000 0.421 248 V N 4.547 124.633 119.914 0.288 0.000 2.971 248 V HA 0.498 4.618 4.120 -0.000 0.000 0.309 248 V C -0.599 175.520 176.094 0.042 0.000 1.130 248 V CA -0.716 61.679 62.300 0.157 0.000 0.964 248 V CB 2.233 34.118 31.823 0.103 0.000 1.029 248 V HN 0.479 nan 8.190 nan 0.000 0.427 249 V N 3.213 123.148 119.914 0.036 0.000 2.547 249 V HA 0.634 4.754 4.120 -0.000 0.000 0.299 249 V C -0.878 175.231 176.094 0.025 0.000 1.040 249 V CA -0.440 61.931 62.300 0.119 0.000 0.913 249 V CB 1.517 33.502 31.823 0.270 0.000 0.992 249 V HN 0.675 nan 8.190 nan 0.000 0.449 250 F N 1.664 121.830 119.950 0.359 0.000 2.551 250 F HA 0.550 5.077 4.527 -0.000 0.000 0.316 250 F C -0.099 175.900 175.800 0.333 0.000 1.089 250 F CA -0.688 57.521 58.000 0.349 0.000 0.915 250 F CB 1.972 41.102 39.000 0.216 0.000 1.186 250 F HN 0.398 nan 8.300 nan 0.000 0.456 251 D N 1.624 122.351 120.400 0.545 0.000 2.440 251 D HA 0.429 5.069 4.640 -0.000 0.000 0.252 251 D C 0.441 176.903 176.300 0.270 0.000 1.180 251 D CA -0.166 54.068 54.000 0.389 0.000 0.894 251 D CB 1.948 43.053 40.800 0.508 0.000 1.111 251 D HN 0.613 nan 8.370 nan 0.000 0.544 252 A N 3.756 126.691 122.820 0.192 0.000 1.930 252 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 252 A C 1.581 179.227 177.584 0.103 0.000 1.175 252 A CA 1.211 53.326 52.037 0.130 0.000 0.627 252 A CB -0.026 19.012 19.000 0.063 0.000 0.815 252 A HN 0.528 nan 8.150 nan 0.000 0.443 253 D N -0.228 120.228 120.400 0.093 0.000 2.178 253 D HA -0.085 4.554 4.640 -0.000 0.000 0.202 253 D C 1.646 177.995 176.300 0.082 0.000 0.974 253 D CA 1.199 55.242 54.000 0.072 0.000 0.841 253 D CB -0.164 40.672 40.800 0.060 0.000 0.953 253 D HN 0.498 nan 8.370 nan 0.000 0.478 254 K N 0.208 120.675 120.400 0.111 0.000 2.393 254 K HA -0.028 4.292 4.320 -0.000 0.000 0.193 254 K C -0.084 176.558 176.600 0.070 0.000 1.026 254 K CA 0.048 56.392 56.287 0.095 0.000 1.064 254 K CB 0.513 33.095 32.500 0.138 0.000 0.833 254 K HN -0.145 nan 8.250 nan 0.000 0.521 255 D N 1.667 122.129 120.400 0.105 0.000 2.697 255 D HA -0.169 4.471 4.640 -0.000 0.000 0.238 255 D C -0.977 175.370 176.300 0.079 0.000 1.152 255 D CA 1.047 55.123 54.000 0.125 0.000 0.666 255 D CB -0.592 40.273 40.800 0.109 0.000 1.037 255 D HN 0.080 nan 8.370 nan 0.000 0.423 256 K N 0.057 120.470 120.400 0.022 0.000 2.433 256 K HA 0.743 5.063 4.320 -0.000 0.000 0.252 256 K C -0.023 176.390 176.600 -0.310 0.000 1.015 256 K CA -0.860 55.234 56.287 -0.321 0.000 0.860 256 K CB 1.658 33.781 32.500 -0.628 0.000 1.359 256 K HN 0.127 nan 8.250 nan 0.000 0.452 257 F N -1.904 117.569 119.950 -0.794 0.000 2.654 257 F HA 0.658 5.185 4.527 -0.000 0.000 0.308 257 F C -1.789 173.521 175.800 -0.817 0.000 1.108 257 F CA -1.111 56.461 58.000 -0.713 0.000 0.957 257 F CB 1.324 39.850 39.000 -0.790 0.000 1.309 257 F HN 0.363 nan 8.300 nan 0.000 0.446 258 W N 1.878 123.163 121.300 -0.024 0.000 2.900 258 W HA 0.394 5.054 4.660 -0.000 0.000 0.336 258 W C -1.135 175.500 176.519 0.194 0.000 1.064 258 W CA -0.510 56.886 57.345 0.084 0.000 1.237 258 W CB 2.380 31.928 29.460 0.146 0.000 1.391 258 W HN 0.594 nan 8.180 nan 0.000 0.468 259 E N 2.055 122.461 120.200 0.344 0.000 2.227 259 E HA 0.090 4.439 4.350 -0.000 0.000 0.282 259 E C -0.809 175.789 176.600 -0.004 0.000 1.015 259 E CA -0.844 55.677 56.400 0.202 0.000 0.823 259 E CB 1.947 31.755 29.700 0.179 0.000 1.081 259 E HN 0.276 nan 8.360 nan 0.000 0.396 260 Y N 2.222 122.289 120.300 -0.387 0.000 2.425 260 Y HA 0.003 4.552 4.550 -0.000 0.000 0.331 260 Y C 0.326 175.978 175.900 -0.413 0.000 1.157 260 Y CA 0.303 57.832 58.100 -0.951 0.000 1.372 260 Y CB 0.630 38.669 38.460 -0.703 0.000 1.253 260 Y HN 0.543 nan 8.280 nan 0.000 0.536 261 E N 3.757 123.405 120.200 -0.920 0.000 2.624 261 E HA 0.218 4.568 4.350 -0.000 0.000 0.210 261 E C 0.541 176.673 176.600 -0.779 0.000 0.997 261 E CA -0.189 55.837 56.400 -0.623 0.000 0.999 261 E CB 0.432 29.951 29.700 -0.302 0.000 1.040 261 E HN 0.873 nan 8.360 nan 0.000 0.469 262 G N 0.773 108.597 108.800 -1.627 0.000 2.606 262 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.252 262 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.252 262 G C 0.607 175.284 174.900 -0.372 0.000 1.206 262 G CA -0.398 44.169 45.100 -0.889 0.000 0.861 262 G HN 0.075 nan 8.290 nan 0.000 0.561 263 N N -0.934 117.697 118.700 -0.115 0.000 2.424 263 N HA 0.022 4.762 4.740 -0.000 0.000 0.178 263 N C 0.744 176.278 175.510 0.040 0.000 1.060 263 N CA 0.867 53.895 53.050 -0.037 0.000 0.901 263 N CB 0.333 38.808 38.487 -0.019 0.000 0.979 263 N HN 0.574 nan 8.380 nan 0.000 0.451 264 S N -0.767 115.005 115.700 0.121 0.000 2.570 264 S HA 0.497 4.966 4.470 -0.000 0.000 0.270 264 S C -0.714 174.028 174.600 0.236 0.000 1.149 264 S CA -0.882 57.405 58.200 0.145 0.000 0.837 264 S CB 1.289 64.546 63.200 0.096 0.000 1.124 264 S HN 0.009 nan 8.310 nan 0.000 0.465 265 I N 3.336 123.995 120.570 0.148 0.000 2.260 265 I HA 0.251 4.421 4.170 -0.000 0.000 0.297 265 I C -0.168 175.993 176.117 0.074 0.000 1.143 265 I CA -0.168 61.179 61.300 0.080 0.000 1.271 265 I CB -0.770 37.240 38.000 0.016 0.000 1.461 265 I HN 0.760 nan 8.210 nan 0.000 0.530 266 N N 3.633 122.389 118.700 0.093 0.000 2.262 266 N HA 0.364 5.104 4.740 -0.000 0.000 0.295 266 N C 0.116 175.700 175.510 0.122 0.000 1.161 266 N CA -1.053 52.060 53.050 0.105 0.000 0.767 266 N CB 1.436 39.994 38.487 0.118 0.000 1.499 266 N HN 0.088 nan 8.380 nan 0.000 0.476 267 K N 0.228 120.708 120.400 0.133 0.000 2.044 267 K HA -0.206 4.113 4.320 -0.000 0.000 0.210 267 K C 1.266 178.014 176.600 0.248 0.000 1.049 267 K CA 1.438 57.831 56.287 0.176 0.000 0.927 267 K CB -0.299 32.292 32.500 0.151 0.000 0.713 267 K HN 0.497 nan 8.250 nan 0.000 0.443 268 N N 1.332 120.171 118.700 0.232 0.000 2.007 268 N HA -0.176 4.564 4.740 -0.000 0.000 0.197 268 N C 1.364 177.119 175.510 0.408 0.000 1.050 268 N CA 1.741 54.985 53.050 0.324 0.000 0.856 268 N CB -0.300 38.321 38.487 0.223 0.000 1.050 268 N HN 0.165 nan 8.380 nan 0.000 0.423 269 D N 0.509 121.098 120.400 0.316 0.000 2.144 269 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 269 D C 2.047 178.565 176.300 0.363 0.000 0.978 269 D CA 0.356 54.567 54.000 0.352 0.000 0.833 269 D CB -0.086 40.942 40.800 0.381 0.000 0.961 269 D HN 0.270 nan 8.370 nan 0.000 0.470 270 I N 0.936 121.614 120.570 0.181 0.000 2.202 270 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 270 I C 2.344 178.606 176.117 0.243 0.000 1.091 270 I CA 0.895 62.212 61.300 0.028 0.000 1.368 270 I CB -1.053 36.897 38.000 -0.084 0.000 1.058 270 I HN -0.115 nan 8.210 nan 0.000 0.410 271 S N 0.405 116.336 115.700 0.384 0.000 2.382 271 S HA -0.205 4.264 4.470 -0.000 0.000 0.228 271 S C 2.021 176.826 174.600 0.341 0.000 1.027 271 S CA 1.307 59.870 58.200 0.604 0.000 0.991 271 S CB -0.145 63.491 63.200 0.728 0.000 0.823 271 S HN 0.379 nan 8.310 nan 0.000 0.469 272 K N 0.269 120.750 120.400 0.134 0.000 2.057 272 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 272 K C 1.927 178.523 176.600 -0.008 0.000 1.050 272 K CA 1.239 57.393 56.287 -0.221 0.000 0.935 272 K CB -0.277 32.116 32.500 -0.179 0.000 0.715 272 K HN 0.340 nan 8.250 nan 0.000 0.439 273 F N 1.737 121.697 119.950 0.017 0.000 2.095 273 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 273 F C 1.569 177.325 175.800 -0.072 0.000 1.104 273 F CA 1.466 59.480 58.000 0.024 0.000 1.232 273 F CB -0.334 38.783 39.000 0.195 0.000 0.987 273 F HN -0.039 nan 8.300 nan 0.000 0.475 274 L N 0.010 121.017 121.223 -0.360 0.000 2.056 274 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 274 L C 2.764 179.486 176.870 -0.247 0.000 1.078 274 L CA 1.647 56.136 54.840 -0.585 0.000 0.749 274 L CB -0.809 40.578 42.059 -1.120 0.000 0.901 274 L HN 0.132 nan 8.230 nan 0.000 0.433 275 R N 0.507 121.004 120.500 -0.005 0.000 2.097 275 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 275 R C 1.912 178.192 176.300 -0.033 0.000 1.135 275 R CA 2.338 58.531 56.100 0.155 0.000 0.934 275 R CB -0.215 30.147 30.300 0.104 0.000 0.846 275 R HN 0.306 nan 8.270 nan 0.000 0.431 276 D N -0.612 119.703 120.400 -0.141 0.000 2.144 276 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 276 D C 1.860 177.988 176.300 -0.287 0.000 0.978 276 D CA 1.707 55.606 54.000 -0.169 0.000 0.833 276 D CB -0.450 40.270 40.800 -0.134 0.000 0.961 276 D HN 0.316 nan 8.370 nan 0.000 0.470 277 T N -0.065 114.177 114.554 -0.520 0.000 2.777 277 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 277 T C 1.305 175.369 174.700 -1.060 0.000 1.040 277 T CA 0.841 62.389 62.100 -0.920 0.000 1.141 277 T CB -0.213 67.721 68.868 -1.557 0.000 0.868 277 T HN 0.144 nan 8.240 nan 0.000 0.444 278 F N 0.869 120.583 119.950 -0.394 0.000 2.653 278 F HA 0.373 4.900 4.527 -0.000 0.000 0.304 278 F C 0.979 176.695 175.800 -0.139 0.000 1.092 278 F CA -0.525 57.303 58.000 -0.286 0.000 1.279 278 F CB -0.161 38.687 39.000 -0.253 0.000 1.044 278 F HN -0.153 nan 8.300 nan 0.000 0.564 279 S N 1.666 117.364 115.700 -0.002 0.000 3.628 279 S HA -0.195 4.275 4.470 -0.000 0.000 0.373 279 S C -0.217 174.440 174.600 0.096 0.000 0.968 279 S CA 0.354 58.571 58.200 0.029 0.000 1.215 279 S CB -1.987 61.212 63.200 -0.001 0.000 0.912 279 S HN 0.369 nan 8.310 nan 0.000 0.495 280 I N 0.351 121.032 120.570 0.186 0.000 2.686 280 I HA 0.347 4.516 4.170 -0.000 0.000 0.295 280 I C 0.212 176.539 176.117 0.351 0.000 1.114 280 I CA -0.659 60.792 61.300 0.252 0.000 1.038 280 I CB 2.400 40.593 38.000 0.321 0.000 1.238 280 I HN 0.028 nan 8.210 nan 0.000 0.420 281 T N 6.249 120.922 114.554 0.198 0.000 2.799 281 T HA 0.360 4.710 4.350 -0.000 0.000 0.286 281 T C -2.387 172.241 174.700 -0.119 0.000 0.973 281 T CA -1.138 61.014 62.100 0.087 0.000 1.035 281 T CB 1.112 70.004 68.868 0.041 0.000 0.932 281 T HN 0.367 nan 8.240 nan 0.000 0.469 282 P HA 0.223 nan 4.420 nan 0.000 0.274 282 P C 0.339 177.393 177.300 -0.410 0.000 1.237 282 P CA -0.464 62.051 63.100 -0.975 0.000 0.793 282 P CB 0.979 31.780 31.700 -1.498 0.000 0.977 283 N N 0.208 118.714 118.700 -0.324 0.000 2.333 283 N HA -0.007 4.732 4.740 -0.000 0.000 0.178 283 N C 0.418 175.852 175.510 -0.128 0.000 1.018 283 N CA 0.982 53.938 53.050 -0.157 0.000 0.882 283 N CB 0.501 38.932 38.487 -0.093 0.000 0.984 283 N HN 0.582 nan 8.380 nan 0.000 0.434 284 E N -1.256 118.850 120.200 -0.157 0.000 2.446 284 E HA 0.531 4.881 4.350 -0.000 0.000 0.276 284 E C -0.101 176.445 176.600 -0.089 0.000 0.969 284 E CA -0.825 55.528 56.400 -0.078 0.000 0.800 284 E CB 2.598 32.338 29.700 0.066 0.000 1.341 284 E HN 0.103 nan 8.360 nan 0.000 0.460 285 G N 0.974 109.735 108.800 -0.066 0.000 2.693 285 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.226 285 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.226 285 G C -2.705 172.171 174.900 -0.040 0.000 1.354 285 G CA -1.122 43.963 45.100 -0.025 0.000 0.873 285 G HN 0.383 nan 8.290 nan 0.000 0.562 286 P HA 0.337 nan 4.420 nan 0.000 0.260 286 P C 0.439 177.783 177.300 0.073 0.000 1.172 286 P CA 1.233 64.274 63.100 -0.097 0.000 0.760 286 P CB -0.367 31.357 31.700 0.040 0.000 0.773 287 F N -0.245 119.713 119.950 0.013 0.000 2.699 287 F HA -0.262 4.265 4.527 -0.000 0.000 0.343 287 F C 0.853 176.634 175.800 -0.032 0.000 0.633 287 F CA 0.893 58.901 58.000 0.013 0.000 1.365 287 F CB -2.411 36.627 39.000 0.065 0.000 1.795 287 F HN 0.292 nan 8.300 nan 0.000 0.304 288 S N -0.155 115.566 115.700 0.034 0.000 2.687 288 S HA 0.662 5.132 4.470 -0.000 0.000 0.283 288 S C 1.051 175.642 174.600 -0.016 0.000 1.170 288 S CA -0.768 57.419 58.200 -0.023 0.000 1.008 288 S CB 2.159 65.305 63.200 -0.090 0.000 1.026 288 S HN 0.271 nan 8.310 nan 0.000 0.541 289 R N 0.054 120.543 120.500 -0.017 0.000 2.115 289 R HA -0.029 4.311 4.340 -0.000 0.000 0.230 289 R C 2.426 178.726 176.300 -0.001 0.000 1.111 289 R CA 1.160 57.255 56.100 -0.008 0.000 0.976 289 R CB -0.380 29.910 30.300 -0.015 0.000 0.870 289 R HN 0.711 nan 8.270 nan 0.000 0.445 290 R N 1.548 122.038 120.500 -0.016 0.000 2.096 290 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 290 R C 2.165 178.474 176.300 0.015 0.000 1.139 290 R CA 2.393 58.496 56.100 0.005 0.000 0.952 290 R CB -0.629 29.651 30.300 -0.034 0.000 0.854 290 R HN 0.257 nan 8.270 nan 0.000 0.436 291 S N 0.081 115.757 115.700 -0.041 0.000 2.402 291 S HA -0.201 4.269 4.470 -0.000 0.000 0.233 291 S C 1.662 176.237 174.600 -0.043 0.000 1.030 291 S CA 1.490 59.648 58.200 -0.071 0.000 1.003 291 S CB -0.442 62.697 63.200 -0.102 0.000 0.813 291 S HN 0.591 nan 8.310 nan 0.000 0.477 292 E N -0.037 120.160 120.200 -0.005 0.000 2.106 292 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 292 E C 1.870 178.511 176.600 0.067 0.000 0.984 292 E CA 1.255 57.663 56.400 0.012 0.000 0.806 292 E CB -0.354 29.353 29.700 0.012 0.000 0.750 292 E HN 0.746 nan 8.360 nan 0.000 0.458 293 Y N 1.418 121.708 120.300 -0.018 0.000 2.242 293 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 293 Y C 1.907 177.841 175.900 0.057 0.000 1.137 293 Y CA 1.145 59.264 58.100 0.032 0.000 1.181 293 Y CB -0.103 38.355 38.460 -0.004 0.000 0.989 293 Y HN -0.094 nan 8.280 nan 0.000 0.527 294 I N 0.108 120.588 120.570 -0.149 0.000 2.353 294 I HA -0.178 3.991 4.170 -0.000 0.000 0.248 294 I C 2.635 178.628 176.117 -0.206 0.000 1.119 294 I CA 1.102 62.244 61.300 -0.264 0.000 1.417 294 I CB -0.695 37.189 38.000 -0.193 0.000 1.078 294 I HN 0.263 nan 8.210 nan 0.000 0.421 295 A N 0.162 122.912 122.820 -0.117 0.000 1.933 295 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 295 A C 2.323 179.866 177.584 -0.069 0.000 1.175 295 A CA 1.671 53.653 52.037 -0.091 0.000 0.628 295 A CB -0.994 17.972 19.000 -0.056 0.000 0.814 295 A HN 0.538 nan 8.150 nan 0.000 0.444 296 Y N 0.471 120.659 120.300 -0.186 0.000 2.163 296 Y HA -0.112 4.438 4.550 -0.000 0.000 0.288 296 Y C 1.886 177.652 175.900 -0.222 0.000 1.136 296 Y CA 1.668 59.662 58.100 -0.176 0.000 1.147 296 Y CB -0.383 37.984 38.460 -0.154 0.000 0.987 296 Y HN 0.199 nan 8.280 nan 0.000 0.509 297 L N 0.004 120.932 121.223 -0.490 0.000 2.131 297 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 297 L C 2.358 179.013 176.870 -0.357 0.000 1.092 297 L CA 1.527 56.042 54.840 -0.541 0.000 0.759 297 L CB -0.443 41.307 42.059 -0.514 0.000 0.903 297 L HN 0.196 nan 8.230 nan 0.000 0.435 298 K N -0.588 119.649 120.400 -0.272 0.000 2.062 298 K HA -0.073 4.246 4.320 -0.000 0.000 0.205 298 K C 1.520 178.018 176.600 -0.170 0.000 1.051 298 K CA 1.802 57.972 56.287 -0.196 0.000 0.941 298 K CB 0.058 32.453 32.500 -0.175 0.000 0.719 298 K HN 0.379 nan 8.250 nan 0.000 0.440 299 T N -4.382 110.069 114.554 -0.171 0.000 3.262 299 T HA 0.239 4.588 4.350 -0.000 0.000 0.300 299 T C 1.008 175.635 174.700 -0.121 0.000 0.959 299 T CA 0.150 62.174 62.100 -0.127 0.000 0.936 299 T CB 0.963 69.774 68.868 -0.095 0.000 1.169 299 T HN 0.261 nan 8.240 nan 0.000 0.532 300 G N 1.988 110.651 108.800 -0.227 0.000 2.212 300 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.267 300 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.267 300 G C 0.065 175.035 174.900 0.117 0.000 1.002 300 G CA 0.933 45.906 45.100 -0.211 0.000 0.729 300 G HN 0.703 nan 8.290 nan 0.000 0.517 301 K N 0.000 120.459 120.400 0.099 0.000 2.780 301 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 301 K CA 0.000 56.347 56.287 0.100 0.000 0.838 301 K CB 0.000 32.514 32.500 0.024 0.000 1.064 301 K HN 0.000 nan 8.250 nan 0.000 0.543