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 3gbb_1_A DATA FIRST_RESID 3 DATA SEQUENCE NRTLIVTTIL EEPYVMYRKS DKPLYGNDRF EGYCLDLLKE LSNILGFLYD DATA SEQUENCE VKLVPDGKYG AQNDKGEWNG MVKELIDHRA DLAVAPLTIT YVREKVIDFS DATA SEQUENCE KPFMTLGISI LYRKGTPIDS ADDLAKQTKI EYGAVRDGST MTFFKKSKIS DATA SEQUENCE TYEKMWAFMS SRQQSALVKN SDEGIQRVLT TDYALLMEST SIEYVTQRNc DATA SEQUENCE NLTQIGGLID SKGYGVGTPI GSPYRDKITI AILQLQEEGK LHMMKEKWWR DATA SEQUENCE GNGcP 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.565 175.510 0.091 0.000 1.280 3 N CA 0.000 53.104 53.050 0.089 0.000 0.885 3 N CB 0.000 38.525 38.487 0.063 0.000 1.341 4 R N 0.580 121.143 120.500 0.104 0.000 2.679 4 R HA 0.171 4.512 4.340 0.001 0.000 0.268 4 R C 0.756 177.116 176.300 0.100 0.000 1.044 4 R CA 0.378 56.533 56.100 0.092 0.000 1.105 4 R CB 0.375 30.735 30.300 0.100 0.000 0.989 4 R HN -0.050 nan 8.270 nan 0.000 0.447 5 T N 3.944 118.543 114.554 0.076 0.000 2.811 5 T HA 0.282 4.633 4.350 0.001 0.000 0.309 5 T C 0.228 174.973 174.700 0.075 0.000 1.005 5 T CA -0.699 61.448 62.100 0.079 0.000 0.955 5 T CB -0.026 68.870 68.868 0.047 0.000 0.970 5 T HN 0.300 nan 8.240 nan 0.000 0.496 6 L N 5.194 126.464 121.223 0.079 0.000 2.483 6 L HA 0.297 4.638 4.340 0.001 0.000 0.276 6 L C 0.514 177.417 176.870 0.056 0.000 1.213 6 L CA -0.632 54.215 54.840 0.011 0.000 0.843 6 L CB 0.281 42.237 42.059 -0.171 0.000 1.107 6 L HN 0.445 nan 8.230 nan 0.000 0.487 7 I N 3.317 123.891 120.570 0.007 0.000 2.321 7 I HA 0.229 4.400 4.170 0.001 0.000 0.291 7 I C -0.019 176.082 176.117 -0.026 0.000 0.998 7 I CA -0.320 60.990 61.300 0.018 0.000 1.227 7 I CB 1.439 39.443 38.000 0.007 0.000 1.368 7 I HN 0.184 nan 8.210 nan 0.000 0.466 8 V N 5.400 125.310 119.914 -0.006 0.000 2.370 8 V HA 0.285 4.405 4.120 0.001 0.000 0.283 8 V C 0.541 176.585 176.094 -0.084 0.000 1.023 8 V CA -0.561 61.696 62.300 -0.071 0.000 0.857 8 V CB 1.545 33.311 31.823 -0.096 0.000 0.985 8 V HN 0.813 nan 8.190 nan 0.000 0.443 9 T N 3.748 118.240 114.554 -0.105 0.000 2.882 9 T HA 0.605 4.955 4.350 0.001 0.000 0.287 9 T C -0.163 174.445 174.700 -0.152 0.000 0.992 9 T CA 0.207 62.237 62.100 -0.115 0.000 1.076 9 T CB 1.238 70.045 68.868 -0.102 0.000 0.961 9 T HN 0.975 nan 8.240 nan 0.000 0.490 10 T N 3.409 117.846 114.554 -0.196 0.000 2.665 10 T HA 0.669 5.020 4.350 0.001 0.000 0.303 10 T C -1.847 172.674 174.700 -0.298 0.000 1.334 10 T CA -0.655 61.298 62.100 -0.246 0.000 1.011 10 T CB 1.058 69.756 68.868 -0.283 0.000 1.573 10 T HN 0.716 nan 8.240 nan 0.000 0.492 11 I N 1.047 121.413 120.570 -0.340 0.000 2.913 11 I HA 0.538 4.709 4.170 0.001 0.000 0.302 11 I C -1.291 174.639 176.117 -0.311 0.000 1.246 11 I CA -1.312 59.772 61.300 -0.360 0.000 1.010 11 I CB 1.832 39.512 38.000 -0.533 0.000 1.259 11 I HN 0.625 nan 8.210 nan 0.000 0.434 12 L N 4.966 126.036 121.223 -0.255 0.000 2.410 12 L HA 0.352 4.693 4.340 0.001 0.000 0.273 12 L C -0.664 176.146 176.870 -0.100 0.000 1.144 12 L CA 0.423 55.147 54.840 -0.193 0.000 0.863 12 L CB 0.384 42.368 42.059 -0.125 0.000 1.140 12 L HN 0.501 nan 8.230 nan 0.000 0.463 13 E N 2.601 122.761 120.200 -0.067 0.000 2.522 13 E HA 0.147 4.498 4.350 0.001 0.000 0.315 13 E C -1.241 175.359 176.600 0.001 0.000 0.917 13 E CA -0.395 56.020 56.400 0.023 0.000 0.796 13 E CB 1.108 30.863 29.700 0.092 0.000 1.323 13 E HN 0.467 nan 8.360 nan 0.000 0.397 14 E N 4.956 125.107 120.200 -0.082 0.000 2.360 14 E HA 0.154 4.505 4.350 0.001 0.000 0.269 14 E C -1.756 174.452 176.600 -0.655 0.000 1.022 14 E CA -1.459 54.761 56.400 -0.300 0.000 0.887 14 E CB 0.902 30.473 29.700 -0.214 0.000 0.990 14 E HN 0.290 nan 8.360 nan 0.000 0.426 15 P HA 0.091 nan 4.420 nan 0.000 0.270 15 P C -0.295 176.535 177.300 -0.783 0.000 1.754 15 P CA 0.036 62.629 63.100 -0.846 0.000 1.202 15 P CB 0.108 31.249 31.700 -0.931 0.000 1.592 16 Y N -0.045 120.003 120.300 -0.420 0.000 2.206 16 Y HA 0.052 4.603 4.550 0.002 0.000 0.292 16 Y C 1.359 177.057 175.900 -0.337 0.000 1.123 16 Y CA 0.981 58.913 58.100 -0.279 0.000 1.142 16 Y CB 0.101 38.468 38.460 -0.154 0.000 1.006 16 Y HN -0.225 nan 8.280 nan 0.000 0.518 17 V N 1.331 121.154 119.914 -0.152 0.000 2.612 17 V HA 0.396 4.517 4.120 0.001 0.000 0.301 17 V C -0.663 175.306 176.094 -0.209 0.000 1.059 17 V CA -0.903 61.262 62.300 -0.226 0.000 0.886 17 V CB 1.673 33.329 31.823 -0.278 0.000 1.007 17 V HN 0.092 nan 8.190 nan 0.000 0.426 18 M N 3.282 122.786 119.600 -0.160 0.000 2.622 18 M HA 0.592 5.073 4.480 0.001 0.000 0.276 18 M C -1.668 174.642 176.300 0.016 0.000 1.265 18 M CA -0.733 54.518 55.300 -0.081 0.000 0.850 18 M CB 2.573 35.158 32.600 -0.026 0.000 1.720 18 M HN 0.429 nan 8.290 nan 0.000 0.465 19 Y N 1.045 121.431 120.300 0.143 0.000 2.402 19 Y HA 0.356 4.907 4.550 0.001 0.000 0.333 19 Y C 0.481 176.412 175.900 0.051 0.000 1.076 19 Y CA 0.022 58.181 58.100 0.099 0.000 1.299 19 Y CB 0.476 38.965 38.460 0.049 0.000 1.197 19 Y HN 0.501 nan 8.280 nan 0.000 0.517 20 R N 3.636 124.242 120.500 0.176 0.000 2.489 20 R HA 0.118 4.458 4.340 0.001 0.000 0.287 20 R C -0.627 175.726 176.300 0.088 0.000 1.053 20 R CA -0.211 55.960 56.100 0.117 0.000 1.036 20 R CB 0.315 30.660 30.300 0.076 0.000 0.966 20 R HN 0.536 nan 8.270 nan 0.000 0.432 21 K N 2.534 122.983 120.400 0.083 0.000 2.258 21 K HA 0.238 4.559 4.320 0.001 0.000 0.284 21 K C -0.796 175.824 176.600 0.033 0.000 1.051 21 K CA -0.171 56.148 56.287 0.052 0.000 0.923 21 K CB 1.529 34.062 32.500 0.057 0.000 1.046 21 K HN 0.532 nan 8.250 nan 0.000 0.474 22 S N 1.618 117.325 115.700 0.012 0.000 2.579 22 S HA 0.051 4.522 4.470 0.001 0.000 0.290 22 S C -0.638 173.958 174.600 -0.007 0.000 1.123 22 S CA -0.793 57.411 58.200 0.006 0.000 0.894 22 S CB 0.758 63.963 63.200 0.008 0.000 1.095 22 S HN 0.707 nan 8.310 nan 0.000 0.450 23 D N 2.370 122.769 120.400 -0.002 0.000 2.363 23 D HA 0.068 4.708 4.640 0.001 0.000 0.220 23 D C 0.051 176.350 176.300 -0.002 0.000 0.994 23 D CA 0.499 54.496 54.000 -0.005 0.000 0.890 23 D CB -0.123 40.677 40.800 -0.000 0.000 0.906 23 D HN 0.442 nan 8.370 nan 0.000 0.530 24 K N 1.397 121.798 120.400 0.002 0.000 2.266 24 K HA 0.328 4.648 4.320 0.001 0.000 0.274 24 K C -2.578 174.027 176.600 0.008 0.000 1.090 24 K CA -1.908 54.388 56.287 0.014 0.000 0.925 24 K CB 0.946 33.459 32.500 0.021 0.000 1.225 24 K HN -0.074 nan 8.250 nan 0.000 0.458 25 P HA -0.102 nan 4.420 nan 0.000 0.255 25 P C -0.759 176.531 177.300 -0.017 0.000 1.173 25 P CA 0.480 63.557 63.100 -0.038 0.000 0.780 25 P CB 0.316 32.029 31.700 0.021 0.000 0.758 26 L N 4.422 125.563 121.223 -0.136 0.000 2.379 26 L HA 0.442 4.783 4.340 0.001 0.000 0.269 26 L C 0.059 176.757 176.870 -0.286 0.000 1.084 26 L CA -0.531 54.261 54.840 -0.080 0.000 0.802 26 L CB 0.532 42.542 42.059 -0.080 0.000 1.175 26 L HN 0.328 nan 8.230 nan 0.000 0.448 27 Y N -0.245 120.017 120.300 -0.064 0.000 2.605 27 Y HA 0.677 5.228 4.550 0.001 0.000 0.343 27 Y C 0.761 176.624 175.900 -0.063 0.000 1.036 27 Y CA -0.016 58.047 58.100 -0.063 0.000 1.065 27 Y CB 1.763 40.201 38.460 -0.037 0.000 1.288 27 Y HN 0.758 nan 8.280 nan 0.000 0.481 28 G N 1.436 110.301 108.800 0.109 0.000 2.569 28 G HA2 -0.339 3.622 3.960 0.001 0.000 0.259 28 G HA3 -0.339 3.622 3.960 0.001 0.000 0.259 28 G C 0.507 175.428 174.900 0.034 0.000 1.263 28 G CA 0.308 45.454 45.100 0.076 0.000 0.928 28 G HN 0.674 nan 8.290 nan 0.000 0.572 29 N N 1.293 120.049 118.700 0.094 0.000 2.381 29 N HA -0.031 4.710 4.740 0.001 0.000 0.182 29 N C 1.515 177.082 175.510 0.095 0.000 1.025 29 N CA 1.417 54.580 53.050 0.188 0.000 0.888 29 N CB -0.294 38.321 38.487 0.214 0.000 0.965 29 N HN 0.550 nan 8.380 nan 0.000 0.438 30 D N 0.874 121.285 120.400 0.019 0.000 2.263 30 D HA -0.088 4.553 4.640 0.001 0.000 0.208 30 D C 1.629 177.880 176.300 -0.081 0.000 0.971 30 D CA 0.503 54.504 54.000 0.001 0.000 0.867 30 D CB -0.009 40.799 40.800 0.014 0.000 0.929 30 D HN 0.370 nan 8.370 nan 0.000 0.492 31 R N -0.440 119.901 120.500 -0.265 0.000 2.189 31 R HA -0.018 4.322 4.340 0.001 0.000 0.223 31 R C 0.328 176.359 176.300 -0.449 0.000 1.092 31 R CA 0.519 56.356 56.100 -0.438 0.000 0.989 31 R CB 0.042 29.899 30.300 -0.738 0.000 0.876 31 R HN 0.098 nan 8.270 nan 0.000 0.457 32 F N 0.396 120.364 119.950 0.030 0.000 2.523 32 F HA 0.353 4.881 4.527 0.001 0.000 0.329 32 F C 0.249 176.038 175.800 -0.019 0.000 1.061 32 F CA -1.355 56.617 58.000 -0.047 0.000 0.967 32 F CB 1.273 40.205 39.000 -0.112 0.000 1.218 32 F HN -0.055 nan 8.300 nan 0.000 0.480 33 E N -0.295 119.992 120.200 0.145 0.000 2.437 33 E HA 0.779 5.129 4.350 0.001 0.000 0.280 33 E C -0.762 175.698 176.600 -0.234 0.000 1.044 33 E CA -1.304 55.130 56.400 0.056 0.000 0.826 33 E CB 2.209 32.021 29.700 0.186 0.000 1.358 33 E HN 1.014 nan 8.360 nan 0.000 0.459 34 G N -0.258 108.172 108.800 -0.616 0.000 2.353 34 G HA2 -0.141 3.820 3.960 0.001 0.000 0.424 34 G HA3 -0.141 3.820 3.960 0.001 0.000 0.424 34 G C -0.462 173.642 174.900 -1.326 0.000 1.320 34 G CA -0.311 43.856 45.100 -1.556 0.000 0.995 34 G HN 0.671 nan 8.290 nan 0.000 0.580 35 Y N -0.064 119.282 120.300 -1.589 0.000 2.069 35 Y HA -0.240 4.311 4.550 0.002 0.000 0.278 35 Y C 3.126 178.867 175.900 -0.265 0.000 1.175 35 Y CA 3.369 61.062 58.100 -0.679 0.000 1.134 35 Y CB -0.485 37.828 38.460 -0.246 0.000 0.965 35 Y HN 0.602 nan 8.280 nan 0.000 0.498 36 C N -0.243 119.052 119.300 -0.008 0.000 2.422 36 C HA -0.140 4.321 4.460 0.001 0.000 0.279 36 C C 2.697 177.564 174.990 -0.205 0.000 1.305 36 C CA 1.021 59.995 59.018 -0.074 0.000 1.757 36 C CB -1.490 26.250 27.740 -0.001 0.000 1.962 36 C HN 0.591 nan 8.230 nan 0.000 0.499 37 L N 0.517 121.622 121.223 -0.197 0.000 2.109 37 L HA -0.094 4.247 4.340 0.001 0.000 0.207 37 L C 2.149 178.955 176.870 -0.106 0.000 1.086 37 L CA 1.600 56.364 54.840 -0.127 0.000 0.760 37 L CB -0.591 41.440 42.059 -0.047 0.000 0.910 37 L HN 0.218 nan 8.230 nan 0.000 0.437 38 D N -0.545 119.789 120.400 -0.110 0.000 2.144 38 D HA -0.174 4.466 4.640 0.001 0.000 0.199 38 D C 2.056 178.255 176.300 -0.169 0.000 0.984 38 D CA 0.955 54.922 54.000 -0.054 0.000 0.834 38 D CB -0.123 40.715 40.800 0.063 0.000 0.955 38 D HN 0.119 nan 8.370 nan 0.000 0.465 39 L N 0.394 121.430 121.223 -0.312 0.000 2.027 39 L HA -0.077 4.264 4.340 0.001 0.000 0.206 39 L C 1.997 178.713 176.870 -0.258 0.000 1.074 39 L CA 1.335 55.964 54.840 -0.351 0.000 0.745 39 L CB -0.727 41.022 42.059 -0.517 0.000 0.898 39 L HN 0.022 nan 8.230 nan 0.000 0.433 40 L N -0.341 120.724 121.223 -0.263 0.000 2.083 40 L HA -0.193 4.148 4.340 0.001 0.000 0.209 40 L C 2.421 179.119 176.870 -0.287 0.000 1.083 40 L CA 1.773 56.429 54.840 -0.306 0.000 0.752 40 L CB -0.758 41.043 42.059 -0.431 0.000 0.899 40 L HN 0.277 nan 8.230 nan 0.000 0.433 41 K N -0.735 119.567 120.400 -0.163 0.000 2.057 41 K HA -0.152 4.169 4.320 0.001 0.000 0.207 41 K C 2.004 178.541 176.600 -0.105 0.000 1.049 41 K CA 1.365 57.616 56.287 -0.059 0.000 0.931 41 K CB -0.162 32.342 32.500 0.007 0.000 0.714 41 K HN 0.314 nan 8.250 nan 0.000 0.440 42 E N 1.119 121.253 120.200 -0.111 0.000 2.051 42 E HA -0.159 4.192 4.350 0.001 0.000 0.192 42 E C 2.160 178.690 176.600 -0.115 0.000 0.991 42 E CA 1.011 57.354 56.400 -0.095 0.000 0.799 42 E CB -0.239 29.410 29.700 -0.086 0.000 0.748 42 E HN 0.283 nan 8.360 nan 0.000 0.449 43 L N 0.579 121.725 121.223 -0.128 0.000 2.012 43 L HA -0.198 4.143 4.340 0.001 0.000 0.210 43 L C 2.724 179.395 176.870 -0.332 0.000 1.073 43 L CA 1.301 56.095 54.840 -0.076 0.000 0.748 43 L CB -0.581 41.515 42.059 0.061 0.000 0.891 43 L HN 0.107 nan 8.230 nan 0.000 0.431 44 S N 0.127 115.437 115.700 -0.651 0.000 2.374 44 S HA -0.235 4.236 4.470 0.001 0.000 0.227 44 S C 1.643 175.914 174.600 -0.548 0.000 1.037 44 S CA 2.199 59.743 58.200 -1.093 0.000 1.024 44 S CB -0.381 62.574 63.200 -0.408 0.000 0.861 44 S HN 0.530 nan 8.310 nan 0.000 0.456 45 N N 0.319 118.858 118.700 -0.268 0.000 2.250 45 N HA 0.070 4.811 4.740 0.001 0.000 0.181 45 N C 1.653 177.109 175.510 -0.091 0.000 1.017 45 N CA 1.153 54.118 53.050 -0.141 0.000 0.866 45 N CB -0.082 38.355 38.487 -0.083 0.000 0.985 45 N HN 0.320 nan 8.380 nan 0.000 0.429 46 I N 0.641 121.166 120.570 -0.076 0.000 2.394 46 I HA -0.127 4.044 4.170 0.001 0.000 0.251 46 I C 1.223 177.355 176.117 0.025 0.000 1.136 46 I CA 1.335 62.627 61.300 -0.014 0.000 1.425 46 I CB -0.546 37.457 38.000 0.006 0.000 1.079 46 I HN 0.160 nan 8.210 nan 0.000 0.425 47 L N -0.090 121.153 121.223 0.033 0.000 2.731 47 L HA 0.362 4.702 4.340 0.001 0.000 0.240 47 L C 1.145 178.108 176.870 0.155 0.000 1.120 47 L CA 0.213 55.148 54.840 0.159 0.000 0.913 47 L CB -0.449 41.825 42.059 0.358 0.000 1.213 47 L HN 0.296 nan 8.230 nan 0.000 0.515 48 G N 1.204 110.000 108.800 -0.007 0.000 2.374 48 G HA2 -0.280 3.681 3.960 0.001 0.000 0.289 48 G HA3 -0.280 3.681 3.960 0.001 0.000 0.289 48 G C -0.206 174.758 174.900 0.106 0.000 1.004 48 G CA 0.563 45.663 45.100 -0.000 0.000 1.292 48 G HN 0.311 nan 8.290 nan 0.000 0.502 49 F N -1.369 118.617 119.950 0.060 0.000 2.599 49 F HA 0.858 5.387 4.527 0.004 0.000 0.311 49 F C -0.317 175.532 175.800 0.081 0.000 1.076 49 F CA -2.467 55.565 58.000 0.053 0.000 0.937 49 F CB 1.153 40.133 39.000 -0.034 0.000 1.282 49 F HN 0.115 nan 8.300 nan 0.000 0.460 50 L N 2.535 123.956 121.223 0.329 0.000 2.416 50 L HA 0.621 4.962 4.340 0.001 0.000 0.262 50 L C -0.891 176.180 176.870 0.334 0.000 1.093 50 L CA -1.059 53.875 54.840 0.157 0.000 0.801 50 L CB 1.477 43.567 42.059 0.052 0.000 1.191 50 L HN 0.891 nan 8.230 nan 0.000 0.459 51 Y N -1.164 119.222 120.300 0.142 0.000 2.677 51 Y HA 0.593 5.144 4.550 0.000 0.000 0.334 51 Y C -1.774 174.171 175.900 0.076 0.000 1.196 51 Y CA -1.746 56.427 58.100 0.121 0.000 1.059 51 Y CB 1.318 39.897 38.460 0.198 0.000 1.315 51 Y HN 0.427 nan 8.280 nan 0.000 0.455 52 D N 1.155 121.720 120.400 0.275 0.000 2.686 52 D HA 0.472 5.113 4.640 0.001 0.000 0.249 52 D C -1.536 174.900 176.300 0.226 0.000 1.260 52 D CA -0.357 53.759 54.000 0.193 0.000 0.910 52 D CB 2.136 42.998 40.800 0.103 0.000 1.323 52 D HN 0.660 nan 8.370 nan 0.000 0.561 53 V N 5.095 125.171 119.914 0.271 0.000 2.521 53 V HA 0.207 4.328 4.120 0.001 0.000 0.286 53 V C 0.342 176.500 176.094 0.107 0.000 1.034 53 V CA 0.153 62.547 62.300 0.157 0.000 1.045 53 V CB 0.662 32.587 31.823 0.171 0.000 0.974 53 V HN 0.409 nan 8.190 nan 0.000 0.480 54 K N 5.778 126.179 120.400 0.002 0.000 2.535 54 K HA 0.469 4.790 4.320 0.001 0.000 0.253 54 K C -0.775 175.772 176.600 -0.088 0.000 0.953 54 K CA -0.586 55.700 56.287 -0.001 0.000 0.863 54 K CB 2.072 34.579 32.500 0.012 0.000 1.111 54 K HN 0.520 nan 8.250 nan 0.000 0.431 55 L N 2.638 123.805 121.223 -0.093 0.000 2.462 55 L HA 0.081 4.422 4.340 0.001 0.000 0.272 55 L C 0.939 177.756 176.870 -0.088 0.000 1.166 55 L CA -0.367 54.385 54.840 -0.145 0.000 0.880 55 L CB 0.674 42.675 42.059 -0.096 0.000 1.142 55 L HN 0.260 nan 8.230 nan 0.000 0.473 56 V N 7.580 127.422 119.914 -0.120 0.000 2.584 56 V HA -0.040 4.081 4.120 0.001 0.000 0.303 56 V C -1.078 174.985 176.094 -0.052 0.000 1.035 56 V CA -0.699 61.549 62.300 -0.086 0.000 1.172 56 V CB 1.133 32.886 31.823 -0.116 0.000 0.896 56 V HN 0.673 nan 8.190 nan 0.000 0.486 57 P HA -0.165 nan 4.420 nan 0.000 0.215 57 P C 0.965 178.265 177.300 -0.000 0.000 1.157 57 P CA 1.839 64.938 63.100 -0.001 0.000 0.874 57 P CB 0.033 31.738 31.700 0.008 0.000 0.790 58 D N -2.077 118.321 120.400 -0.002 0.000 2.349 58 D HA 0.081 4.722 4.640 0.001 0.000 0.224 58 D C 1.293 177.590 176.300 -0.004 0.000 1.029 58 D CA 0.649 54.653 54.000 0.006 0.000 0.879 58 D CB -1.204 39.608 40.800 0.019 0.000 0.906 58 D HN 0.212 nan 8.370 nan 0.000 0.528 59 G N 0.074 108.853 108.800 -0.034 0.000 2.203 59 G HA2 -0.350 3.611 3.960 0.001 0.000 0.263 59 G HA3 -0.350 3.611 3.960 0.001 0.000 0.263 59 G C 0.058 174.916 174.900 -0.071 0.000 1.012 59 G CA 0.562 45.625 45.100 -0.062 0.000 0.749 59 G HN 0.505 nan 8.290 nan 0.000 0.512 60 K N -1.697 118.671 120.400 -0.055 0.000 2.208 60 K HA 0.584 4.905 4.320 0.001 0.000 0.247 60 K C 0.624 177.194 176.600 -0.052 0.000 0.953 60 K CA -1.067 55.222 56.287 0.004 0.000 0.837 60 K CB 1.154 33.698 32.500 0.073 0.000 1.131 60 K HN 0.017 nan 8.250 nan 0.000 0.431 61 Y N 0.552 120.880 120.300 0.047 0.000 2.243 61 Y HA 0.055 4.606 4.550 0.001 0.000 0.293 61 Y C 1.078 177.036 175.900 0.097 0.000 1.124 61 Y CA 1.197 59.325 58.100 0.047 0.000 1.159 61 Y CB 0.582 39.070 38.460 0.046 0.000 1.008 61 Y HN 0.815 nan 8.280 nan 0.000 0.527 62 G N -0.557 108.423 108.800 0.301 0.000 2.944 62 G HA2 0.443 4.403 3.960 0.001 0.000 0.471 62 G HA3 0.443 4.403 3.960 0.001 0.000 0.471 62 G C -1.599 173.550 174.900 0.415 0.000 1.388 62 G CA -0.602 44.703 45.100 0.341 0.000 1.087 62 G HN 0.455 nan 8.290 nan 0.000 0.596 63 A N 1.949 124.944 122.820 0.291 0.000 2.539 63 A HA 0.905 5.226 4.320 0.001 0.000 0.296 63 A C -0.368 176.982 177.584 -0.390 0.000 1.073 63 A CA -0.516 51.525 52.037 0.006 0.000 0.700 63 A CB 2.033 21.039 19.000 0.011 0.000 1.296 63 A HN 1.205 nan 8.150 nan 0.000 0.405 64 Q N 1.361 120.616 119.800 -0.908 0.000 2.331 64 Q HA 0.359 4.700 4.340 0.001 0.000 0.257 64 Q C 0.261 175.983 176.000 -0.463 0.000 0.957 64 Q CA -0.669 54.510 55.803 -1.039 0.000 0.923 64 Q CB 0.587 28.406 28.738 -1.533 0.000 1.212 64 Q HN 0.884 nan 8.270 nan 0.000 0.443 65 N N 2.276 120.802 118.700 -0.290 0.000 2.292 65 N HA -0.092 4.649 4.740 0.001 0.000 0.278 65 N C 0.458 175.891 175.510 -0.128 0.000 1.289 65 N CA 0.090 53.051 53.050 -0.149 0.000 0.934 65 N CB 0.117 38.555 38.487 -0.081 0.000 1.069 65 N HN 0.535 nan 8.380 nan 0.000 0.513 66 D N -0.898 119.461 120.400 -0.068 0.000 2.144 66 D HA -0.106 4.535 4.640 0.001 0.000 0.199 66 D C 0.687 176.958 176.300 -0.049 0.000 0.984 66 D CA 1.151 55.123 54.000 -0.047 0.000 0.834 66 D CB -0.015 40.773 40.800 -0.019 0.000 0.955 66 D HN 0.546 nan 8.370 nan 0.000 0.465 67 K N -0.382 119.990 120.400 -0.047 0.000 2.551 67 K HA 0.164 4.485 4.320 0.001 0.000 0.192 67 K C 1.109 177.683 176.600 -0.044 0.000 1.027 67 K CA 0.480 56.748 56.287 -0.033 0.000 1.059 67 K CB 0.266 32.755 32.500 -0.017 0.000 0.831 67 K HN 0.138 nan 8.250 nan 0.000 0.508 68 G N 2.286 111.030 108.800 -0.093 0.000 2.176 68 G HA2 -0.310 3.651 3.960 0.001 0.000 0.252 68 G HA3 -0.310 3.651 3.960 0.001 0.000 0.252 68 G C -0.407 174.422 174.900 -0.118 0.000 1.024 68 G CA 0.086 45.115 45.100 -0.118 0.000 0.755 68 G HN 0.459 nan 8.290 nan 0.000 0.507 69 E N -0.756 119.360 120.200 -0.139 0.000 2.197 69 E HA 0.527 4.878 4.350 0.001 0.000 0.281 69 E C 0.015 176.537 176.600 -0.131 0.000 0.995 69 E CA -1.028 55.343 56.400 -0.050 0.000 0.808 69 E CB 0.667 30.360 29.700 -0.011 0.000 1.093 69 E HN 0.318 nan 8.360 nan 0.000 0.394 70 W N 3.338 124.649 121.300 0.018 0.000 2.436 70 W HA 0.284 4.945 4.660 0.002 0.000 0.347 70 W C 0.373 176.904 176.519 0.020 0.000 1.136 70 W CA -0.259 57.098 57.345 0.021 0.000 1.286 70 W CB 0.764 30.233 29.460 0.015 0.000 1.253 70 W HN 0.570 nan 8.180 nan 0.000 0.617 71 N N 0.077 118.953 118.700 0.294 0.000 3.167 71 N HA 0.769 5.510 4.740 0.001 0.000 0.323 71 N C 0.331 175.947 175.510 0.177 0.000 1.478 71 N CA -0.151 53.005 53.050 0.176 0.000 0.753 71 N CB 0.094 38.646 38.487 0.109 0.000 1.721 71 N HN 0.747 nan 8.380 nan 0.000 0.618 72 G N -0.381 108.480 108.800 0.102 0.000 2.601 72 G HA2 -0.319 3.642 3.960 0.001 0.000 0.261 72 G HA3 -0.319 3.642 3.960 0.001 0.000 0.261 72 G C 0.650 175.568 174.900 0.030 0.000 1.289 72 G CA 0.600 45.737 45.100 0.062 0.000 0.920 72 G HN 0.680 nan 8.290 nan 0.000 0.571 73 M N -0.566 119.031 119.600 -0.005 0.000 2.159 73 M HA -0.095 4.386 4.480 0.001 0.000 0.263 73 M C 2.794 179.069 176.300 -0.042 0.000 1.063 73 M CA 1.967 57.242 55.300 -0.041 0.000 1.110 73 M CB -0.514 32.046 32.600 -0.066 0.000 1.374 73 M HN 0.376 nan 8.290 nan 0.000 0.411 74 V N 0.559 120.469 119.914 -0.008 0.000 2.332 74 V HA -0.278 3.842 4.120 0.001 0.000 0.248 74 V C 2.362 178.383 176.094 -0.121 0.000 1.055 74 V CA 1.953 64.184 62.300 -0.115 0.000 1.038 74 V CB -0.750 30.992 31.823 -0.134 0.000 0.651 74 V HN 0.398 nan 8.190 nan 0.000 0.450 75 K N 0.374 120.784 120.400 0.017 0.000 2.057 75 K HA -0.141 4.180 4.320 0.001 0.000 0.206 75 K C 2.053 178.651 176.600 -0.004 0.000 1.050 75 K CA 1.318 57.633 56.287 0.046 0.000 0.935 75 K CB -0.331 32.240 32.500 0.120 0.000 0.715 75 K HN 0.357 nan 8.250 nan 0.000 0.439 76 E N 0.550 120.738 120.200 -0.019 0.000 2.160 76 E HA -0.171 4.180 4.350 0.001 0.000 0.195 76 E C 2.030 178.588 176.600 -0.069 0.000 0.991 76 E CA 1.055 57.434 56.400 -0.034 0.000 0.810 76 E CB -0.181 29.492 29.700 -0.044 0.000 0.742 76 E HN 0.364 nan 8.360 nan 0.000 0.466 77 L N 0.157 121.309 121.223 -0.119 0.000 2.044 77 L HA -0.080 4.260 4.340 0.001 0.000 0.205 77 L C 2.525 179.276 176.870 -0.198 0.000 1.075 77 L CA 0.653 55.378 54.840 -0.191 0.000 0.747 77 L CB -0.327 41.588 42.059 -0.240 0.000 0.903 77 L HN 0.082 nan 8.230 nan 0.000 0.435 78 I N 0.112 120.596 120.570 -0.143 0.000 2.163 78 I HA -0.300 3.871 4.170 0.001 0.000 0.243 78 I C 1.199 177.370 176.117 0.090 0.000 1.085 78 I CA 1.303 62.561 61.300 -0.070 0.000 1.347 78 I CB -0.372 37.577 38.000 -0.086 0.000 1.044 78 I HN 0.256 nan 8.210 nan 0.000 0.408 79 D N -0.222 120.220 120.400 0.071 0.000 2.323 79 D HA -0.016 4.625 4.640 0.001 0.000 0.239 79 D C 0.137 176.546 176.300 0.182 0.000 1.129 79 D CA 0.305 54.373 54.000 0.112 0.000 0.865 79 D CB -0.542 40.295 40.800 0.061 0.000 0.913 79 D HN 0.301 nan 8.370 nan 0.000 0.517 80 H N -0.864 118.181 119.070 -0.042 0.000 2.690 80 H HA -0.188 4.369 4.556 0.002 0.000 0.309 80 H C 0.924 176.236 175.328 -0.027 0.000 1.138 80 H CA 0.528 56.553 56.048 -0.038 0.000 1.142 80 H CB -1.529 28.215 29.762 -0.030 0.000 1.410 80 H HN 0.205 nan 8.280 nan 0.000 0.409 81 R N -0.478 120.045 120.500 0.039 0.000 2.334 81 R HA 0.551 4.892 4.340 0.001 0.000 0.220 81 R C 0.213 176.507 176.300 -0.011 0.000 0.917 81 R CA 0.718 56.830 56.100 0.021 0.000 1.073 81 R CB 0.818 31.128 30.300 0.016 0.000 1.056 81 R HN 0.310 nan 8.270 nan 0.000 0.506 82 A N -0.039 122.753 122.820 -0.046 0.000 2.540 82 A HA 0.234 4.555 4.320 0.001 0.000 0.297 82 A C -0.560 176.955 177.584 -0.115 0.000 1.056 82 A CA -0.806 51.188 52.037 -0.072 0.000 0.700 82 A CB 1.399 20.348 19.000 -0.085 0.000 1.280 82 A HN 0.000 nan 8.150 nan 0.000 0.398 83 D N 0.253 120.587 120.400 -0.111 0.000 2.194 83 D HA 0.144 4.785 4.640 0.001 0.000 0.204 83 D C 0.211 176.403 176.300 -0.181 0.000 0.964 83 D CA 1.669 55.588 54.000 -0.135 0.000 0.846 83 D CB 0.039 40.758 40.800 -0.135 0.000 0.962 83 D HN 0.499 nan 8.370 nan 0.000 0.490 84 L N -2.929 118.182 121.223 -0.187 0.000 2.622 84 L HA 0.676 5.017 4.340 0.001 0.000 0.258 84 L C -1.350 175.429 176.870 -0.151 0.000 0.996 84 L CA -1.936 52.793 54.840 -0.185 0.000 0.858 84 L CB 1.445 43.366 42.059 -0.230 0.000 1.449 84 L HN -0.244 nan 8.230 nan 0.000 0.411 85 A N 1.000 123.746 122.820 -0.122 0.000 2.304 85 A HA 0.845 5.166 4.320 0.001 0.000 0.314 85 A C -0.892 176.662 177.584 -0.051 0.000 1.187 85 A CA -0.633 51.349 52.037 -0.092 0.000 0.810 85 A CB 1.333 20.288 19.000 -0.075 0.000 1.183 85 A HN 0.730 nan 8.150 nan 0.000 0.487 86 V N 2.434 122.298 119.914 -0.085 0.000 2.305 86 V HA 0.724 4.845 4.120 0.001 0.000 0.275 86 V C 0.299 176.345 176.094 -0.079 0.000 1.020 86 V CA 0.627 62.881 62.300 -0.077 0.000 0.811 86 V CB 0.208 31.936 31.823 -0.160 0.000 1.031 86 V HN 1.440 nan 8.190 nan 0.000 0.439 87 A N 6.378 129.197 122.820 -0.001 0.000 2.467 87 A HA 0.838 5.159 4.320 0.001 0.000 0.301 87 A C -3.009 174.491 177.584 -0.140 0.000 1.126 87 A CA -0.886 51.106 52.037 -0.075 0.000 0.632 87 A CB 1.347 20.265 19.000 -0.136 0.000 1.331 87 A HN 0.373 nan 8.150 nan 0.000 0.482 88 P HA 0.291 nan 4.420 nan 0.000 0.230 88 P C -0.890 175.961 177.300 -0.747 0.000 1.791 88 P CA 0.201 62.528 63.100 -1.289 0.000 1.020 88 P CB -0.379 30.312 31.700 -1.681 0.000 1.977 89 L N 2.563 123.609 121.223 -0.296 0.000 2.255 89 L HA 0.298 4.639 4.340 0.001 0.000 0.289 89 L C 0.104 177.015 176.870 0.069 0.000 1.046 89 L CA 0.115 54.978 54.840 0.040 0.000 0.816 89 L CB 0.628 42.809 42.059 0.203 0.000 1.197 89 L HN -0.017 nan 8.230 nan 0.000 0.427 90 T N 6.475 121.067 114.554 0.064 0.000 2.853 90 T HA 0.295 4.646 4.350 0.001 0.000 0.298 90 T C 0.555 175.041 174.700 -0.358 0.000 0.978 90 T CA 0.076 62.152 62.100 -0.040 0.000 1.152 90 T CB -0.117 68.729 68.868 -0.037 0.000 0.914 90 T HN 0.390 nan 8.240 nan 0.000 0.539 91 I N 4.728 124.909 120.570 -0.648 0.000 2.436 91 I HA 0.216 4.386 4.170 0.001 0.000 0.289 91 I C 1.102 176.944 176.117 -0.459 0.000 1.083 91 I CA -0.100 60.539 61.300 -1.101 0.000 1.372 91 I CB 0.046 37.553 38.000 -0.822 0.000 1.408 91 I HN 0.694 nan 8.210 nan 0.000 0.516 92 T N 1.820 116.221 114.554 -0.255 0.000 2.896 92 T HA 0.255 4.606 4.350 0.001 0.000 0.297 92 T C 0.565 175.340 174.700 0.125 0.000 1.108 92 T CA -0.685 61.415 62.100 0.001 0.000 1.004 92 T CB 1.478 70.394 68.868 0.080 0.000 1.159 92 T HN 0.482 nan 8.240 nan 0.000 0.499 93 Y N 2.217 122.542 120.300 0.043 0.000 2.097 93 Y HA -0.099 4.452 4.550 0.001 0.000 0.282 93 Y C 2.463 178.426 175.900 0.106 0.000 1.152 93 Y CA 2.307 60.445 58.100 0.063 0.000 1.136 93 Y CB -0.658 37.826 38.460 0.040 0.000 0.975 93 Y HN 0.489 nan 8.280 nan 0.000 0.498 94 V N 1.045 121.070 119.914 0.185 0.000 2.568 94 V HA -0.294 3.826 4.120 0.001 0.000 0.253 94 V C 2.291 178.479 176.094 0.156 0.000 1.072 94 V CA 2.339 64.735 62.300 0.160 0.000 1.084 94 V CB -0.439 31.560 31.823 0.293 0.000 0.676 94 V HN 0.484 nan 8.190 nan 0.000 0.469 95 R N -0.498 120.096 120.500 0.156 0.000 2.093 95 R HA -0.029 4.312 4.340 0.001 0.000 0.224 95 R C 2.116 178.398 176.300 -0.030 0.000 1.101 95 R CA 1.352 57.478 56.100 0.043 0.000 0.979 95 R CB -0.209 30.259 30.300 0.281 0.000 0.877 95 R HN 0.601 nan 8.270 nan 0.000 0.441 96 E N 0.508 120.748 120.200 0.066 0.000 2.463 96 E HA -0.129 4.221 4.350 0.001 0.000 0.201 96 E C 1.430 177.943 176.600 -0.145 0.000 1.045 96 E CA 0.564 56.961 56.400 -0.004 0.000 0.872 96 E CB 0.207 29.932 29.700 0.042 0.000 0.797 96 E HN 0.104 nan 8.360 nan 0.000 0.538 97 K N 0.182 120.469 120.400 -0.188 0.000 2.228 97 K HA -0.052 4.269 4.320 0.001 0.000 0.202 97 K C 2.045 178.558 176.600 -0.146 0.000 1.051 97 K CA 0.971 57.156 56.287 -0.170 0.000 0.960 97 K CB 0.289 32.712 32.500 -0.128 0.000 0.743 97 K HN 0.209 nan 8.250 nan 0.000 0.458 98 V N -1.718 118.061 119.914 -0.224 0.000 3.635 98 V HA 0.326 4.447 4.120 0.001 0.000 0.266 98 V C 0.919 176.819 176.094 -0.323 0.000 1.316 98 V CA -0.302 61.830 62.300 -0.280 0.000 1.060 98 V CB -0.407 31.146 31.823 -0.449 0.000 0.820 98 V HN 0.145 nan 8.190 nan 0.000 0.447 99 I N -3.590 116.760 120.570 -0.367 0.000 3.279 99 I HA 0.711 4.882 4.170 0.001 0.000 0.315 99 I C -1.662 174.191 176.117 -0.440 0.000 1.225 99 I CA -0.798 60.250 61.300 -0.420 0.000 0.947 99 I CB 2.181 39.845 38.000 -0.560 0.000 1.293 99 I HN -0.210 nan 8.210 nan 0.000 0.468 100 D N 1.417 121.555 120.400 -0.436 0.000 2.217 100 D HA 0.579 5.220 4.640 0.001 0.000 0.248 100 D C -1.489 174.525 176.300 -0.476 0.000 1.008 100 D CA 0.217 54.022 54.000 -0.326 0.000 0.914 100 D CB 2.131 42.832 40.800 -0.166 0.000 1.182 100 D HN 0.285 nan 8.370 nan 0.000 0.451 101 F N 0.328 120.258 119.950 -0.034 0.000 2.540 101 F HA 0.201 4.729 4.527 0.001 0.000 0.317 101 F C 0.993 176.802 175.800 0.015 0.000 1.104 101 F CA -0.823 57.172 58.000 -0.008 0.000 0.913 101 F CB 1.635 40.626 39.000 -0.015 0.000 1.170 101 F HN 0.125 nan 8.300 nan 0.000 0.450 102 S N 2.078 117.930 115.700 0.253 0.000 2.641 102 S HA 0.405 4.876 4.470 0.001 0.000 0.261 102 S C 0.017 174.715 174.600 0.162 0.000 1.257 102 S CA -0.981 57.326 58.200 0.179 0.000 0.983 102 S CB 0.534 63.849 63.200 0.191 0.000 0.990 102 S HN 0.404 nan 8.310 nan 0.000 0.572 103 K N 1.564 122.041 120.400 0.129 0.000 2.469 103 K HA 0.233 4.554 4.320 0.001 0.000 0.274 103 K C -2.504 174.159 176.600 0.104 0.000 0.983 103 K CA -1.416 54.927 56.287 0.094 0.000 0.974 103 K CB -0.489 32.064 32.500 0.088 0.000 0.913 103 K HN 0.458 nan 8.250 nan 0.000 0.493 104 P HA -0.010 nan 4.420 nan 0.000 0.268 104 P C 0.081 177.408 177.300 0.045 0.000 1.204 104 P CA 0.100 63.161 63.100 -0.065 0.000 0.768 104 P CB 0.133 31.752 31.700 -0.134 0.000 0.842 105 F N 0.937 120.955 119.950 0.112 0.000 2.695 105 F HA 0.563 5.091 4.527 0.002 0.000 0.303 105 F C 0.322 176.212 175.800 0.151 0.000 1.091 105 F CA -0.318 57.773 58.000 0.152 0.000 1.300 105 F CB 0.135 39.263 39.000 0.212 0.000 1.071 105 F HN 0.106 nan 8.300 nan 0.000 0.578 106 M N 0.424 119.963 119.600 -0.103 0.000 2.426 106 M HA 0.336 4.817 4.480 0.001 0.000 0.289 106 M C -1.319 174.798 176.300 -0.305 0.000 1.168 106 M CA -0.307 54.929 55.300 -0.106 0.000 0.933 106 M CB 2.131 34.741 32.600 0.017 0.000 1.750 106 M HN -0.014 nan 8.290 nan 0.000 0.494 107 T N 4.021 118.421 114.554 -0.257 0.000 2.929 107 T HA 0.941 5.292 4.350 0.001 0.000 0.284 107 T C -0.902 173.591 174.700 -0.345 0.000 1.014 107 T CA -0.402 61.521 62.100 -0.295 0.000 1.051 107 T CB 0.779 69.536 68.868 -0.185 0.000 1.028 107 T HN 0.694 nan 8.240 nan 0.000 0.485 108 L N 0.743 121.749 121.223 -0.362 0.000 3.104 108 L HA 0.981 5.322 4.340 0.001 0.000 0.290 108 L C -0.484 176.220 176.870 -0.277 0.000 0.993 108 L CA -1.111 53.536 54.840 -0.322 0.000 1.016 108 L CB 0.933 42.724 42.059 -0.446 0.000 1.599 108 L HN 0.880 nan 8.230 nan 0.000 0.365 109 G N -0.324 108.337 108.800 -0.233 0.000 2.601 109 G HA2 0.604 4.564 3.960 0.001 0.000 0.291 109 G HA3 0.604 4.564 3.960 0.001 0.000 0.291 109 G C -1.644 173.129 174.900 -0.211 0.000 1.456 109 G CA -0.877 44.086 45.100 -0.229 0.000 0.804 109 G HN 0.707 nan 8.290 nan 0.000 0.499 110 I N 1.262 121.661 120.570 -0.285 0.000 2.588 110 I HA 0.434 4.605 4.170 0.001 0.000 0.283 110 I C 0.807 176.822 176.117 -0.170 0.000 1.119 110 I CA 0.440 61.585 61.300 -0.258 0.000 1.419 110 I CB 1.397 39.121 38.000 -0.461 0.000 1.394 110 I HN 0.452 nan 8.210 nan 0.000 0.562 111 S N 5.778 121.427 115.700 -0.084 0.000 2.880 111 S HA 0.681 5.152 4.470 0.001 0.000 0.308 111 S C -0.992 173.600 174.600 -0.012 0.000 1.195 111 S CA -0.657 57.517 58.200 -0.043 0.000 0.866 111 S CB 1.219 64.403 63.200 -0.028 0.000 1.254 111 S HN 0.391 nan 8.310 nan 0.000 0.571 112 I N 2.334 122.901 120.570 -0.005 0.000 2.406 112 I HA 0.479 4.650 4.170 0.001 0.000 0.290 112 I C -1.165 174.974 176.117 0.038 0.000 0.999 112 I CA -0.721 60.575 61.300 -0.008 0.000 1.124 112 I CB 1.774 39.741 38.000 -0.054 0.000 1.289 112 I HN 0.393 nan 8.210 nan 0.000 0.441 113 L N 8.180 129.440 121.223 0.061 0.000 2.272 113 L HA 0.575 4.916 4.340 0.001 0.000 0.289 113 L C -1.377 175.610 176.870 0.194 0.000 1.032 113 L CA 0.045 54.953 54.840 0.113 0.000 0.810 113 L CB 0.773 42.901 42.059 0.116 0.000 1.205 113 L HN 0.510 nan 8.230 nan 0.000 0.422 114 Y N 3.961 124.270 120.300 0.015 0.000 2.705 114 Y HA 0.542 5.093 4.550 0.001 0.000 0.332 114 Y C -0.824 175.091 175.900 0.026 0.000 1.221 114 Y CA -1.337 56.771 58.100 0.014 0.000 1.059 114 Y CB 1.274 39.727 38.460 -0.011 0.000 1.298 114 Y HN 0.774 nan 8.280 nan 0.000 0.459 115 R N 2.392 122.524 120.500 -0.614 0.000 2.679 115 R HA 0.401 4.742 4.340 0.001 0.000 0.269 115 R C -0.853 175.275 176.300 -0.286 0.000 1.076 115 R CA -0.668 55.165 56.100 -0.445 0.000 1.160 115 R CB 0.620 30.581 30.300 -0.565 0.000 1.054 115 R HN 0.644 nan 8.270 nan 0.000 0.507 116 K N -0.147 120.172 120.400 -0.136 0.000 2.177 116 K HA 0.493 4.814 4.320 0.001 0.000 0.238 116 K C 0.436 177.005 176.600 -0.051 0.000 1.015 116 K CA -0.531 55.725 56.287 -0.052 0.000 0.922 116 K CB 0.960 33.447 32.500 -0.021 0.000 1.127 116 K HN 0.761 nan 8.250 nan 0.000 0.469 117 G N -0.233 108.561 108.800 -0.009 0.000 2.159 117 G HA2 -0.290 3.671 3.960 0.001 0.000 0.256 117 G HA3 -0.290 3.671 3.960 0.001 0.000 0.256 117 G C 0.133 175.041 174.900 0.014 0.000 0.977 117 G CA 0.603 45.701 45.100 -0.003 0.000 0.652 117 G HN 1.066 nan 8.290 nan 0.000 0.531 118 T N -2.175 112.405 114.554 0.043 0.000 2.944 118 T HA 0.752 5.103 4.350 0.001 0.000 0.284 118 T C -0.560 174.191 174.700 0.085 0.000 1.010 118 T CA -0.717 61.436 62.100 0.088 0.000 1.025 118 T CB 2.491 71.484 68.868 0.208 0.000 1.079 118 T HN 0.012 nan 8.240 nan 0.000 0.516 119 P HA 0.231 nan 4.420 nan 0.000 0.241 119 P C 0.135 177.456 177.300 0.036 0.000 1.191 119 P CA -0.160 62.966 63.100 0.044 0.000 0.771 119 P CB -0.149 31.569 31.700 0.030 0.000 0.929 120 I N 1.467 122.069 120.570 0.053 0.000 2.683 120 I HA -0.052 4.119 4.170 0.001 0.000 0.286 120 I C 1.218 177.337 176.117 0.003 0.000 1.175 120 I CA 1.096 62.393 61.300 -0.005 0.000 1.429 120 I CB 0.068 38.020 38.000 -0.080 0.000 1.371 120 I HN -0.166 nan 8.210 nan 0.000 0.569 121 D N 1.893 122.279 120.400 -0.023 0.000 2.525 121 D HA 0.175 4.815 4.640 0.001 0.000 0.231 121 D C -0.355 175.931 176.300 -0.023 0.000 1.216 121 D CA 0.263 54.257 54.000 -0.011 0.000 0.813 121 D CB 0.606 41.404 40.800 -0.003 0.000 1.108 121 D HN 0.586 nan 8.370 nan 0.000 0.524 122 S N -1.679 113.992 115.700 -0.048 0.000 2.615 122 S HA 0.632 5.103 4.470 0.001 0.000 0.269 122 S C 0.926 175.485 174.600 -0.068 0.000 1.161 122 S CA -0.247 57.930 58.200 -0.039 0.000 0.817 122 S CB 0.979 64.168 63.200 -0.020 0.000 1.131 122 S HN -0.090 nan 8.310 nan 0.000 0.467 123 A N 0.663 123.472 122.820 -0.018 0.000 1.972 123 A HA -0.048 4.273 4.320 0.001 0.000 0.219 123 A C 1.590 179.142 177.584 -0.054 0.000 1.169 123 A CA 2.270 54.298 52.037 -0.014 0.000 0.635 123 A CB -1.459 17.659 19.000 0.196 0.000 0.810 123 A HN 0.926 nan 8.150 nan 0.000 0.446 124 D N -0.162 120.222 120.400 -0.026 0.000 2.117 124 D HA -0.133 4.507 4.640 0.001 0.000 0.197 124 D C 1.192 177.442 176.300 -0.084 0.000 0.987 124 D CA 1.409 55.381 54.000 -0.047 0.000 0.829 124 D CB -0.058 40.720 40.800 -0.037 0.000 0.961 124 D HN 0.379 nan 8.370 nan 0.000 0.460 125 D N -0.372 119.970 120.400 -0.096 0.000 2.218 125 D HA -0.117 4.524 4.640 0.001 0.000 0.204 125 D C 1.886 178.083 176.300 -0.172 0.000 0.976 125 D CA 0.341 54.276 54.000 -0.109 0.000 0.853 125 D CB -0.033 40.709 40.800 -0.097 0.000 0.939 125 D HN 0.221 nan 8.370 nan 0.000 0.481 126 L N 0.717 121.784 121.223 -0.261 0.000 2.068 126 L HA 0.086 4.427 4.340 0.001 0.000 0.204 126 L C 2.240 178.862 176.870 -0.414 0.000 1.076 126 L CA 1.100 55.675 54.840 -0.441 0.000 0.753 126 L CB -0.805 40.838 42.059 -0.692 0.000 0.910 126 L HN -0.066 nan 8.230 nan 0.000 0.439 127 A N -0.176 122.467 122.820 -0.295 0.000 2.015 127 A HA -0.193 4.128 4.320 0.001 0.000 0.219 127 A C 2.193 179.750 177.584 -0.046 0.000 1.163 127 A CA 1.584 53.554 52.037 -0.112 0.000 0.646 127 A CB -0.549 18.444 19.000 -0.012 0.000 0.806 127 A HN 0.554 nan 8.150 nan 0.000 0.448 128 K N -0.210 120.149 120.400 -0.068 0.000 2.366 128 K HA -0.068 4.252 4.320 0.001 0.000 0.198 128 K C 0.729 177.304 176.600 -0.043 0.000 1.044 128 K CA 0.875 57.138 56.287 -0.041 0.000 0.973 128 K CB -0.142 32.333 32.500 -0.042 0.000 0.767 128 K HN 0.656 nan 8.250 nan 0.000 0.475 129 Q N -0.605 119.151 119.800 -0.074 0.000 2.576 129 Q HA 0.297 4.638 4.340 0.001 0.000 0.249 129 Q C 0.490 176.422 176.000 -0.113 0.000 1.041 129 Q CA -0.708 55.053 55.803 -0.070 0.000 0.928 129 Q CB 1.542 30.237 28.738 -0.072 0.000 1.302 129 Q HN -0.062 nan 8.270 nan 0.000 0.504 130 T N -2.599 111.899 114.554 -0.093 0.000 3.131 130 T HA 0.169 4.520 4.350 0.001 0.000 0.283 130 T C 0.885 175.568 174.700 -0.027 0.000 0.906 130 T CA 0.268 62.291 62.100 -0.128 0.000 0.882 130 T CB -0.013 68.877 68.868 0.037 0.000 1.208 130 T HN 0.625 nan 8.240 nan 0.000 0.561 131 K N 0.930 121.327 120.400 -0.005 0.000 2.001 131 K HA 0.090 4.410 4.320 0.001 0.000 0.208 131 K C 0.584 177.222 176.600 0.063 0.000 1.048 131 K CA 0.910 57.221 56.287 0.042 0.000 0.932 131 K CB 0.032 32.554 32.500 0.037 0.000 0.715 131 K HN 0.293 nan 8.250 nan 0.000 0.437 132 I N 3.367 123.954 120.570 0.029 0.000 2.436 132 I HA 0.054 4.225 4.170 0.001 0.000 0.289 132 I C -0.031 176.131 176.117 0.075 0.000 1.083 132 I CA 0.358 61.697 61.300 0.065 0.000 1.372 132 I CB 0.615 38.592 38.000 -0.038 0.000 1.408 132 I HN 0.265 nan 8.210 nan 0.000 0.516 133 E N 6.436 126.755 120.200 0.199 0.000 2.366 133 E HA 0.392 4.743 4.350 0.001 0.000 0.266 133 E C -1.247 175.468 176.600 0.191 0.000 1.051 133 E CA -0.175 56.408 56.400 0.305 0.000 0.884 133 E CB 1.187 31.149 29.700 0.437 0.000 1.006 133 E HN 0.522 nan 8.360 nan 0.000 0.417 134 Y N -1.004 119.378 120.300 0.138 0.000 2.581 134 Y HA 0.756 5.307 4.550 0.001 0.000 0.337 134 Y C -0.210 175.670 175.900 -0.033 0.000 1.108 134 Y CA -0.897 57.008 58.100 -0.325 0.000 1.033 134 Y CB 1.358 39.612 38.460 -0.343 0.000 1.318 134 Y HN 0.571 nan 8.280 nan 0.000 0.459 135 G N 0.134 108.927 108.800 -0.011 0.000 2.570 135 G HA2 0.825 4.786 3.960 0.001 0.000 0.310 135 G HA3 0.825 4.786 3.960 0.001 0.000 0.310 135 G C -1.925 173.063 174.900 0.146 0.000 1.266 135 G CA -0.405 44.790 45.100 0.158 0.000 0.825 135 G HN 1.457 nan 8.290 nan 0.000 0.483 136 A N -1.571 121.365 122.820 0.194 0.000 2.588 136 A HA 0.773 5.093 4.320 0.001 0.000 0.290 136 A C -0.986 176.711 177.584 0.188 0.000 1.136 136 A CA -0.431 51.715 52.037 0.182 0.000 0.681 136 A CB 1.048 20.158 19.000 0.184 0.000 1.282 136 A HN 1.503 nan 8.150 nan 0.000 0.421 137 V N 1.825 121.835 119.914 0.160 0.000 2.521 137 V HA 0.179 4.300 4.120 0.001 0.000 0.286 137 V C 1.080 177.270 176.094 0.160 0.000 1.034 137 V CA 0.069 62.459 62.300 0.150 0.000 1.045 137 V CB 0.616 32.518 31.823 0.132 0.000 0.974 137 V HN 0.825 nan 8.190 nan 0.000 0.480 138 R N 4.017 124.608 120.500 0.152 0.000 2.570 138 R HA 0.047 4.388 4.340 0.001 0.000 0.277 138 R C 0.073 176.466 176.300 0.156 0.000 1.039 138 R CA 0.072 56.264 56.100 0.154 0.000 1.065 138 R CB -0.008 30.365 30.300 0.121 0.000 0.964 138 R HN 0.862 nan 8.270 nan 0.000 0.428 139 D N 1.213 121.705 120.400 0.152 0.000 2.746 139 D HA -0.141 4.500 4.640 0.001 0.000 0.236 139 D C -0.385 176.020 176.300 0.175 0.000 1.129 139 D CA 1.684 55.769 54.000 0.142 0.000 0.691 139 D CB -1.076 39.802 40.800 0.130 0.000 1.077 139 D HN 0.765 nan 8.370 nan 0.000 0.432 140 G N -1.325 107.564 108.800 0.148 0.000 2.685 140 G HA2 0.507 4.468 3.960 0.001 0.000 0.298 140 G HA3 0.507 4.468 3.960 0.001 0.000 0.298 140 G C 1.044 175.995 174.900 0.085 0.000 1.277 140 G CA 0.078 45.241 45.100 0.105 0.000 0.986 140 G HN 0.147 nan 8.290 nan 0.000 0.487 141 S N -1.090 114.635 115.700 0.040 0.000 2.419 141 S HA -0.131 4.340 4.470 0.001 0.000 0.233 141 S C 1.969 176.612 174.600 0.072 0.000 1.016 141 S CA 2.148 60.383 58.200 0.059 0.000 0.974 141 S CB -0.446 62.764 63.200 0.016 0.000 0.786 141 S HN 0.441 nan 8.310 nan 0.000 0.492 142 T N 2.129 116.718 114.554 0.059 0.000 2.857 142 T HA 0.108 4.459 4.350 0.001 0.000 0.266 142 T C 1.692 176.579 174.700 0.311 0.000 1.048 142 T CA 1.305 63.488 62.100 0.138 0.000 1.139 142 T CB -0.345 68.589 68.868 0.110 0.000 0.874 142 T HN 0.449 nan 8.240 nan 0.000 0.455 143 M N 1.612 121.350 119.600 0.230 0.000 2.132 143 M HA -0.142 4.339 4.480 0.001 0.000 0.263 143 M C 2.580 178.903 176.300 0.039 0.000 1.065 143 M CA 2.031 57.478 55.300 0.246 0.000 1.122 143 M CB -0.474 32.259 32.600 0.223 0.000 1.365 143 M HN 0.389 nan 8.290 nan 0.000 0.411 144 T N -1.299 113.259 114.554 0.007 0.000 2.951 144 T HA -0.172 4.178 4.350 0.001 0.000 0.268 144 T C 1.572 176.201 174.700 -0.118 0.000 1.073 144 T CA 1.093 63.123 62.100 -0.117 0.000 1.134 144 T CB -0.916 67.928 68.868 -0.040 0.000 0.884 144 T HN 0.494 nan 8.240 nan 0.000 0.479 145 F N 1.231 121.090 119.950 -0.151 0.000 2.095 145 F HA 0.007 4.536 4.527 0.002 0.000 0.298 145 F C 1.645 177.232 175.800 -0.356 0.000 1.104 145 F CA 1.298 59.143 58.000 -0.259 0.000 1.232 145 F CB -0.530 38.267 39.000 -0.339 0.000 0.987 145 F HN 0.173 nan 8.300 nan 0.000 0.475 146 F N 0.691 120.585 119.950 -0.093 0.000 2.163 146 F HA -0.045 4.482 4.527 0.001 0.000 0.297 146 F C 2.536 178.020 175.800 -0.528 0.000 1.094 146 F CA 1.680 59.593 58.000 -0.147 0.000 1.290 146 F CB -0.829 38.310 39.000 0.232 0.000 1.017 146 F HN -0.127 nan 8.300 nan 0.000 0.483 147 K N 0.266 120.096 120.400 -0.950 0.000 2.103 147 K HA -0.174 4.147 4.320 0.001 0.000 0.207 147 K C 1.432 177.603 176.600 -0.714 0.000 1.048 147 K CA 1.269 56.566 56.287 -1.651 0.000 0.930 147 K CB 0.100 31.711 32.500 -1.481 0.000 0.716 147 K HN -0.022 nan 8.250 nan 0.000 0.444 148 K N 0.489 120.612 120.400 -0.462 0.000 2.358 148 K HA 0.101 4.421 4.320 0.001 0.000 0.197 148 K C 0.437 176.876 176.600 -0.270 0.000 1.025 148 K CA 0.013 56.126 56.287 -0.290 0.000 1.104 148 K CB 0.686 33.059 32.500 -0.211 0.000 0.855 148 K HN 0.013 nan 8.250 nan 0.000 0.531 149 S N 1.217 116.709 115.700 -0.348 0.000 2.573 149 S HA 0.060 4.530 4.470 0.001 0.000 0.277 149 S C 0.926 175.437 174.600 -0.150 0.000 1.346 149 S CA 0.115 58.120 58.200 -0.325 0.000 1.034 149 S CB 0.542 63.509 63.200 -0.388 0.000 0.879 149 S HN 0.022 nan 8.310 nan 0.000 0.528 150 K N 2.334 122.657 120.400 -0.129 0.000 2.374 150 K HA 0.261 4.582 4.320 0.001 0.000 0.202 150 K C -0.152 176.406 176.600 -0.070 0.000 1.040 150 K CA -0.093 56.148 56.287 -0.077 0.000 1.085 150 K CB 0.217 32.671 32.500 -0.077 0.000 0.873 150 K HN 0.536 nan 8.250 nan 0.000 0.539 151 I N 1.811 122.328 120.570 -0.088 0.000 2.533 151 I HA -0.033 4.138 4.170 0.001 0.000 0.284 151 I C 2.040 178.078 176.117 -0.131 0.000 1.109 151 I CA 0.340 61.552 61.300 -0.147 0.000 1.412 151 I CB 0.988 38.824 38.000 -0.273 0.000 1.396 151 I HN 0.051 nan 8.210 nan 0.000 0.543 152 S N 4.972 120.603 115.700 -0.115 0.000 2.380 152 S HA -0.245 4.226 4.470 0.001 0.000 0.229 152 S C 1.871 176.440 174.600 -0.052 0.000 1.050 152 S CA 2.669 60.831 58.200 -0.062 0.000 1.100 152 S CB -0.026 63.137 63.200 -0.062 0.000 0.984 152 S HN 0.810 nan 8.310 nan 0.000 0.434 153 T N 0.827 115.284 114.554 -0.162 0.000 2.665 153 T HA -0.138 4.213 4.350 0.001 0.000 0.268 153 T C 1.550 176.306 174.700 0.094 0.000 1.035 153 T CA 1.980 64.006 62.100 -0.123 0.000 1.151 153 T CB -0.642 68.045 68.868 -0.301 0.000 0.862 153 T HN 0.570 nan 8.240 nan 0.000 0.438 154 Y N 1.609 122.011 120.300 0.170 0.000 2.373 154 Y HA 0.078 4.629 4.550 0.002 0.000 0.293 154 Y C 2.374 178.494 175.900 0.367 0.000 1.129 154 Y CA -0.250 58.048 58.100 0.330 0.000 1.226 154 Y CB -0.777 37.719 38.460 0.060 0.000 1.000 154 Y HN 0.413 nan 8.280 nan 0.000 0.549 155 E N 0.346 120.744 120.200 0.330 0.000 2.072 155 E HA -0.188 4.162 4.350 0.001 0.000 0.191 155 E C 2.082 178.881 176.600 0.332 0.000 0.985 155 E CA 0.968 57.552 56.400 0.306 0.000 0.801 155 E CB -0.086 29.713 29.700 0.165 0.000 0.750 155 E HN 0.360 nan 8.360 nan 0.000 0.452 156 K N 0.686 121.240 120.400 0.258 0.000 2.097 156 K HA -0.106 4.215 4.320 0.001 0.000 0.205 156 K C 2.125 178.914 176.600 0.314 0.000 1.050 156 K CA 1.076 57.499 56.287 0.226 0.000 0.938 156 K CB 0.050 32.642 32.500 0.153 0.000 0.718 156 K HN 0.067 nan 8.250 nan 0.000 0.442 157 M N -0.499 119.345 119.600 0.407 0.000 2.175 157 M HA -0.188 4.293 4.480 0.001 0.000 0.264 157 M C 2.028 178.611 176.300 0.472 0.000 1.063 157 M CA 1.382 56.984 55.300 0.503 0.000 1.119 157 M CB -0.370 32.498 32.600 0.448 0.000 1.377 157 M HN 0.416 nan 8.290 nan 0.000 0.415 158 W N 1.087 122.569 121.300 0.304 0.000 2.388 158 W HA -0.156 4.505 4.660 0.001 0.000 0.294 158 W C 2.130 178.734 176.519 0.140 0.000 1.212 158 W CA 1.465 58.940 57.345 0.216 0.000 1.271 158 W CB -0.057 29.550 29.460 0.244 0.000 1.126 158 W HN 0.210 nan 8.180 nan 0.000 0.535 159 A N 0.261 123.119 122.820 0.064 0.000 1.933 159 A HA -0.226 4.095 4.320 0.001 0.000 0.218 159 A C 1.794 179.291 177.584 -0.144 0.000 1.175 159 A CA 1.577 53.563 52.037 -0.086 0.000 0.628 159 A CB -1.378 17.660 19.000 0.062 0.000 0.814 159 A HN 0.445 nan 8.150 nan 0.000 0.444 160 F N 1.145 121.005 119.950 -0.151 0.000 2.074 160 F HA -0.120 4.408 4.527 0.001 0.000 0.293 160 F C 2.422 178.000 175.800 -0.370 0.000 1.116 160 F CA 1.997 59.856 58.000 -0.234 0.000 1.212 160 F CB -0.340 38.520 39.000 -0.232 0.000 0.998 160 F HN 0.305 nan 8.300 nan 0.000 0.471 161 M N -0.180 119.236 119.600 -0.306 0.000 2.460 161 M HA -0.027 4.454 4.480 0.001 0.000 0.263 161 M C 1.492 177.459 176.300 -0.555 0.000 1.071 161 M CA 1.939 56.992 55.300 -0.411 0.000 1.096 161 M CB -0.802 31.717 32.600 -0.135 0.000 1.408 161 M HN 0.284 nan 8.290 nan 0.000 0.463 162 S N -0.096 115.137 115.700 -0.778 0.000 2.523 162 S HA 0.149 4.620 4.470 0.001 0.000 0.217 162 S C 0.849 175.135 174.600 -0.523 0.000 0.996 162 S CA -0.121 57.590 58.200 -0.815 0.000 0.921 162 S CB -0.453 61.871 63.200 -1.459 0.000 0.829 162 S HN 0.647 nan 8.310 nan 0.000 0.495 163 S N 1.916 117.320 115.700 -0.494 0.000 2.560 163 S HA 0.170 4.641 4.470 0.001 0.000 0.276 163 S C 1.063 175.489 174.600 -0.290 0.000 1.350 163 S CA -0.583 57.401 58.200 -0.361 0.000 1.024 163 S CB 0.375 63.343 63.200 -0.385 0.000 0.864 163 S HN 0.523 nan 8.310 nan 0.000 0.536 164 R N 1.159 121.536 120.500 -0.205 0.000 2.127 164 R HA -0.030 4.311 4.340 0.001 0.000 0.217 164 R C 2.411 178.618 176.300 -0.154 0.000 1.074 164 R CA 1.027 57.033 56.100 -0.155 0.000 0.991 164 R CB -0.468 29.768 30.300 -0.108 0.000 0.895 164 R HN 0.756 nan 8.270 nan 0.000 0.450 165 Q N 1.083 120.783 119.800 -0.166 0.000 2.268 165 Q HA -0.214 4.127 4.340 0.001 0.000 0.210 165 Q C 0.761 176.666 176.000 -0.159 0.000 0.988 165 Q CA 1.601 57.316 55.803 -0.145 0.000 0.883 165 Q CB -0.062 28.586 28.738 -0.149 0.000 0.911 165 Q HN 0.535 nan 8.270 nan 0.000 0.430 166 Q N -2.027 117.641 119.800 -0.220 0.000 2.814 166 Q HA 0.467 4.808 4.340 0.001 0.000 0.322 166 Q C -1.134 174.739 176.000 -0.210 0.000 0.888 166 Q CA -0.838 54.843 55.803 -0.205 0.000 0.768 166 Q CB 1.278 29.873 28.738 -0.238 0.000 1.443 166 Q HN -0.113 nan 8.270 nan 0.000 0.497 167 S N -0.907 114.691 115.700 -0.170 0.000 2.269 167 S HA 0.558 5.028 4.470 0.001 0.000 0.194 167 S C -0.107 174.416 174.600 -0.128 0.000 1.547 167 S CA 0.184 58.299 58.200 -0.141 0.000 1.186 167 S CB 0.342 63.483 63.200 -0.099 0.000 1.069 167 S HN 0.665 nan 8.310 nan 0.000 0.473 168 A N 4.440 127.165 122.820 -0.158 0.000 2.123 168 A HA 0.375 4.696 4.320 0.001 0.000 0.214 168 A C 0.729 178.355 177.584 0.070 0.000 1.152 168 A CA 0.333 52.344 52.037 -0.043 0.000 0.728 168 A CB -0.109 18.794 19.000 -0.162 0.000 0.814 168 A HN 0.693 nan 8.150 nan 0.000 0.464 169 L N 0.786 122.015 121.223 0.011 0.000 2.418 169 L HA 0.438 4.779 4.340 0.001 0.000 0.265 169 L C 0.013 176.918 176.870 0.059 0.000 1.143 169 L CA -0.741 54.146 54.840 0.078 0.000 0.809 169 L CB 1.443 43.546 42.059 0.073 0.000 1.124 169 L HN 0.217 nan 8.230 nan 0.000 0.456 170 V N -0.670 119.301 119.914 0.095 0.000 2.815 170 V HA 0.377 4.497 4.120 0.001 0.000 0.314 170 V C 0.654 176.794 176.094 0.077 0.000 1.064 170 V CA -0.903 61.433 62.300 0.060 0.000 0.952 170 V CB 1.819 33.682 31.823 0.066 0.000 1.020 170 V HN 0.764 nan 8.190 nan 0.000 0.439 171 K N 2.082 122.517 120.400 0.057 0.000 2.026 171 K HA -0.085 4.236 4.320 0.001 0.000 0.208 171 K C 0.558 177.213 176.600 0.092 0.000 1.048 171 K CA 2.108 58.435 56.287 0.067 0.000 0.929 171 K CB 0.054 32.582 32.500 0.047 0.000 0.713 171 K HN 1.056 nan 8.250 nan 0.000 0.439 172 N N -2.933 115.823 118.700 0.094 0.000 2.972 172 N HA 0.021 4.762 4.740 0.001 0.000 0.262 172 N C 0.309 175.890 175.510 0.119 0.000 1.478 172 N CA -0.197 52.924 53.050 0.118 0.000 0.841 172 N CB 1.104 39.650 38.487 0.097 0.000 1.512 172 N HN -0.123 nan 8.380 nan 0.000 0.548 173 S N -1.085 114.693 115.700 0.131 0.000 2.368 173 S HA -0.193 4.278 4.470 0.001 0.000 0.225 173 S C 0.964 175.632 174.600 0.113 0.000 1.030 173 S CA 1.476 59.752 58.200 0.127 0.000 0.999 173 S CB -0.668 62.609 63.200 0.128 0.000 0.844 173 S HN 0.543 nan 8.310 nan 0.000 0.459 174 D N 1.580 122.038 120.400 0.096 0.000 2.116 174 D HA -0.145 4.496 4.640 0.001 0.000 0.193 174 D C 2.008 178.351 176.300 0.072 0.000 0.998 174 D CA 1.650 55.700 54.000 0.083 0.000 0.836 174 D CB -0.554 40.289 40.800 0.071 0.000 0.951 174 D HN 0.751 nan 8.370 nan 0.000 0.449 175 E N -0.042 120.195 120.200 0.062 0.000 2.085 175 E HA -0.148 4.203 4.350 0.001 0.000 0.194 175 E C 2.108 178.730 176.600 0.036 0.000 0.994 175 E CA 1.362 57.784 56.400 0.036 0.000 0.801 175 E CB -0.281 29.434 29.700 0.026 0.000 0.743 175 E HN 0.270 nan 8.360 nan 0.000 0.453 176 G N 1.174 110.026 108.800 0.088 0.000 2.418 176 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 176 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 176 G C 1.593 176.604 174.900 0.184 0.000 1.158 176 G CA 0.951 46.148 45.100 0.161 0.000 0.771 176 G HN 0.259 nan 8.290 nan 0.000 0.545 177 I N 0.110 120.767 120.570 0.145 0.000 2.179 177 I HA -0.179 3.992 4.170 0.001 0.000 0.242 177 I C 2.993 179.175 176.117 0.107 0.000 1.088 177 I CA 0.925 62.306 61.300 0.136 0.000 1.357 177 I CB -0.213 37.856 38.000 0.115 0.000 1.051 177 I HN 0.102 nan 8.210 nan 0.000 0.409 178 Q N 0.490 120.334 119.800 0.073 0.000 2.135 178 Q HA -0.229 4.112 4.340 0.001 0.000 0.204 178 Q C 2.264 178.286 176.000 0.037 0.000 0.981 178 Q CA 1.492 57.322 55.803 0.046 0.000 0.856 178 Q CB -0.446 28.308 28.738 0.026 0.000 0.902 178 Q HN 0.461 nan 8.270 nan 0.000 0.425 179 R N -0.043 120.466 120.500 0.015 0.000 2.096 179 R HA -0.092 4.249 4.340 0.001 0.000 0.235 179 R C 2.183 178.557 176.300 0.122 0.000 1.127 179 R CA 1.067 57.138 56.100 -0.048 0.000 0.968 179 R CB 0.009 30.098 30.300 -0.352 0.000 0.861 179 R HN 0.056 nan 8.270 nan 0.000 0.440 180 V N 0.978 121.042 119.914 0.250 0.000 2.515 180 V HA -0.207 3.914 4.120 0.001 0.000 0.250 180 V C 2.113 178.289 176.094 0.136 0.000 1.058 180 V CA 1.494 63.962 62.300 0.280 0.000 1.064 180 V CB -0.264 31.712 31.823 0.255 0.000 0.675 180 V HN 0.349 nan 8.190 nan 0.000 0.461 181 L N 0.256 121.534 121.223 0.091 0.000 2.270 181 L HA -0.033 4.307 4.340 0.001 0.000 0.210 181 L C 2.328 179.218 176.870 0.034 0.000 1.104 181 L CA 1.674 56.541 54.840 0.046 0.000 0.804 181 L CB -0.497 41.586 42.059 0.039 0.000 0.937 181 L HN 0.560 nan 8.230 nan 0.000 0.450 182 T N -5.264 109.315 114.554 0.041 0.000 3.010 182 T HA 0.139 4.490 4.350 0.001 0.000 0.257 182 T C 0.644 175.366 174.700 0.036 0.000 1.020 182 T CA 0.317 62.434 62.100 0.028 0.000 0.938 182 T CB 0.093 68.971 68.868 0.016 0.000 1.049 182 T HN 0.274 nan 8.240 nan 0.000 0.522 183 T N -1.547 113.046 114.554 0.065 0.000 2.812 183 T HA 0.483 4.834 4.350 0.001 0.000 0.294 183 T C -1.667 173.126 174.700 0.155 0.000 1.159 183 T CA -0.709 61.444 62.100 0.089 0.000 1.008 183 T CB 1.627 70.538 68.868 0.072 0.000 1.289 183 T HN -0.156 nan 8.240 nan 0.000 0.514 184 D N 0.973 121.479 120.400 0.176 0.000 2.508 184 D HA 0.295 4.936 4.640 0.001 0.000 0.224 184 D C -1.388 175.135 176.300 0.372 0.000 1.171 184 D CA 0.067 54.215 54.000 0.247 0.000 1.006 184 D CB -0.817 40.101 40.800 0.198 0.000 1.073 184 D HN 0.507 nan 8.370 nan 0.000 0.513 185 Y N 1.087 121.541 120.300 0.257 0.000 2.492 185 Y HA 0.580 5.131 4.550 0.001 0.000 0.346 185 Y C -1.423 174.678 175.900 0.336 0.000 0.997 185 Y CA -1.134 57.112 58.100 0.244 0.000 1.025 185 Y CB 1.700 40.256 38.460 0.159 0.000 1.263 185 Y HN 0.208 nan 8.280 nan 0.000 0.454 186 A N 5.855 128.509 122.820 -0.276 0.000 2.318 186 A HA 0.647 4.968 4.320 0.001 0.000 0.317 186 A C -2.150 175.141 177.584 -0.489 0.000 1.159 186 A CA -0.661 51.262 52.037 -0.190 0.000 0.799 186 A CB 0.991 19.769 19.000 -0.370 0.000 1.194 186 A HN 0.745 nan 8.150 nan 0.000 0.479 187 L N 3.001 124.122 121.223 -0.170 0.000 2.282 187 L HA 0.607 4.948 4.340 0.001 0.000 0.288 187 L C -0.979 175.881 176.870 -0.016 0.000 1.033 187 L CA -0.347 54.450 54.840 -0.072 0.000 0.807 187 L CB 1.018 43.180 42.059 0.171 0.000 1.209 187 L HN 0.606 nan 8.230 nan 0.000 0.423 188 L N 6.643 127.858 121.223 -0.014 0.000 2.315 188 L HA 0.492 4.833 4.340 0.001 0.000 0.283 188 L C 0.076 176.983 176.870 0.060 0.000 1.089 188 L CA 0.716 55.568 54.840 0.018 0.000 0.833 188 L CB 0.783 42.856 42.059 0.022 0.000 1.170 188 L HN 0.749 nan 8.230 nan 0.000 0.442 189 M N 2.277 121.905 119.600 0.047 0.000 2.575 189 M HA 0.442 4.923 4.480 0.001 0.000 0.284 189 M C -1.091 175.221 176.300 0.020 0.000 1.253 189 M CA -0.669 54.662 55.300 0.051 0.000 0.861 189 M CB 2.174 34.824 32.600 0.083 0.000 1.733 189 M HN 0.450 nan 8.290 nan 0.000 0.462 190 E N 1.040 121.251 120.200 0.019 0.000 2.373 190 E HA 0.089 4.440 4.350 0.001 0.000 0.267 190 E C 0.862 177.487 176.600 0.042 0.000 1.032 190 E CA 0.249 56.645 56.400 -0.007 0.000 0.889 190 E CB 0.965 30.669 29.700 0.007 0.000 0.984 190 E HN 0.791 nan 8.360 nan 0.000 0.425 191 S N 1.711 117.409 115.700 -0.005 0.000 2.402 191 S HA -0.231 4.240 4.470 0.001 0.000 0.233 191 S C 1.852 176.515 174.600 0.104 0.000 1.030 191 S CA 1.860 60.077 58.200 0.028 0.000 1.003 191 S CB -0.693 62.490 63.200 -0.029 0.000 0.813 191 S HN 0.687 nan 8.310 nan 0.000 0.477 192 T N -0.631 114.004 114.554 0.135 0.000 2.951 192 T HA 0.084 4.434 4.350 0.001 0.000 0.268 192 T C 1.885 176.900 174.700 0.524 0.000 1.073 192 T CA 1.235 63.504 62.100 0.282 0.000 1.134 192 T CB -0.568 68.453 68.868 0.256 0.000 0.884 192 T HN 0.408 nan 8.240 nan 0.000 0.479 193 S N 0.819 116.754 115.700 0.391 0.000 2.425 193 S HA 0.293 4.764 4.470 0.001 0.000 0.225 193 S C 1.902 176.674 174.600 0.287 0.000 1.024 193 S CA 0.089 58.496 58.200 0.344 0.000 0.951 193 S CB -0.300 63.059 63.200 0.265 0.000 0.796 193 S HN 0.440 nan 8.310 nan 0.000 0.498 194 I N 1.728 122.430 120.570 0.220 0.000 2.226 194 I HA -0.183 3.988 4.170 0.001 0.000 0.245 194 I C 2.698 178.926 176.117 0.184 0.000 1.100 194 I CA 1.263 62.664 61.300 0.168 0.000 1.374 194 I CB -0.286 37.783 38.000 0.114 0.000 1.057 194 I HN 0.397 nan 8.210 nan 0.000 0.413 195 E N 0.744 121.083 120.200 0.231 0.000 2.051 195 E HA -0.305 4.046 4.350 0.001 0.000 0.192 195 E C 2.317 179.082 176.600 0.275 0.000 0.991 195 E CA 1.592 58.137 56.400 0.241 0.000 0.799 195 E CB -0.264 29.605 29.700 0.281 0.000 0.748 195 E HN 0.483 nan 8.360 nan 0.000 0.449 196 Y N 0.842 121.274 120.300 0.220 0.000 2.145 196 Y HA -0.231 4.319 4.550 0.001 0.000 0.286 196 Y C 2.213 178.118 175.900 0.008 0.000 1.145 196 Y CA 1.758 59.870 58.100 0.020 0.000 1.148 196 Y CB -0.292 38.035 38.460 -0.222 0.000 0.981 196 Y HN -0.084 nan 8.280 nan 0.000 0.507 197 V N -0.078 119.949 119.914 0.189 0.000 2.295 197 V HA -0.331 3.789 4.120 0.001 0.000 0.246 197 V C 2.522 178.633 176.094 0.028 0.000 1.049 197 V CA 2.519 64.881 62.300 0.104 0.000 1.024 197 V CB -1.325 30.587 31.823 0.148 0.000 0.648 197 V HN 0.702 nan 8.190 nan 0.000 0.447 198 T N -2.523 112.062 114.554 0.051 0.000 2.867 198 T HA -0.218 4.133 4.350 0.001 0.000 0.268 198 T C 1.704 176.401 174.700 -0.005 0.000 1.057 198 T CA 0.981 63.099 62.100 0.030 0.000 1.136 198 T CB -0.296 68.602 68.868 0.049 0.000 0.874 198 T HN 0.356 nan 8.240 nan 0.000 0.466 199 Q N 0.767 120.550 119.800 -0.028 0.000 2.488 199 Q HA 0.164 4.505 4.340 0.001 0.000 0.211 199 Q C 1.623 177.559 176.000 -0.105 0.000 0.967 199 Q CA 0.614 56.384 55.803 -0.056 0.000 0.926 199 Q CB 0.012 28.720 28.738 -0.051 0.000 0.992 199 Q HN 0.641 nan 8.270 nan 0.000 0.506 200 R N -0.279 120.144 120.500 -0.127 0.000 2.535 200 R HA 0.221 4.562 4.340 0.001 0.000 0.323 200 R C -0.208 176.056 176.300 -0.061 0.000 0.979 200 R CA -0.040 55.983 56.100 -0.127 0.000 1.120 200 R CB 0.853 31.022 30.300 -0.219 0.000 1.306 200 R HN -0.001 nan 8.270 nan 0.000 0.540 201 N N 0.267 118.945 118.700 -0.036 0.000 2.685 201 N HA 0.072 4.813 4.740 0.001 0.000 0.252 201 N C -0.314 175.190 175.510 -0.010 0.000 1.261 201 N CA -0.230 52.812 53.050 -0.013 0.000 0.768 201 N CB 1.462 39.952 38.487 0.005 0.000 1.304 201 N HN 0.040 nan 8.380 nan 0.000 0.536 202 c N 0.346 118.938 118.600 -0.014 0.000 2.485 202 c HA -0.034 4.536 4.570 0.001 0.000 0.283 202 c C 2.018 176.102 174.090 -0.011 0.000 1.478 202 c CA 0.057 56.380 56.329 -0.011 0.000 1.741 202 c CB -1.364 41.139 42.510 -0.012 0.000 1.675 202 c HN 0.651 nan 8.230 nan 0.000 0.573 203 N N 0.527 119.219 118.700 -0.014 0.000 2.336 203 N HA 0.079 4.820 4.740 0.001 0.000 0.189 203 N C 0.187 175.678 175.510 -0.033 0.000 1.113 203 N CA 0.347 53.382 53.050 -0.025 0.000 0.858 203 N CB 0.101 38.571 38.487 -0.028 0.000 0.970 203 N HN 0.432 nan 8.380 nan 0.000 0.471 204 L N -0.467 120.747 121.223 -0.014 0.000 2.332 204 L HA 0.588 4.929 4.340 0.001 0.000 0.269 204 L C 0.076 176.955 176.870 0.015 0.000 1.016 204 L CA -0.610 54.228 54.840 -0.004 0.000 0.809 204 L CB 1.952 44.024 42.059 0.021 0.000 1.280 204 L HN -0.047 nan 8.230 nan 0.000 0.447 205 T N -0.300 114.275 114.554 0.036 0.000 2.769 205 T HA 0.180 4.531 4.350 0.001 0.000 0.306 205 T C -1.549 173.195 174.700 0.073 0.000 1.400 205 T CA -0.522 61.607 62.100 0.049 0.000 1.007 205 T CB 2.000 70.892 68.868 0.040 0.000 1.392 205 T HN 0.637 nan 8.240 nan 0.000 0.500 206 Q N 2.087 121.925 119.800 0.062 0.000 2.259 206 Q HA 0.518 4.859 4.340 0.001 0.000 0.249 206 Q C -0.830 175.204 176.000 0.056 0.000 0.914 206 Q CA -0.680 55.158 55.803 0.060 0.000 0.904 206 Q CB 0.578 29.343 28.738 0.046 0.000 1.213 206 Q HN 0.500 nan 8.270 nan 0.000 0.428 207 I N 4.302 124.903 120.570 0.051 0.000 2.328 207 I HA 0.396 4.567 4.170 0.001 0.000 0.287 207 I C 0.859 176.981 176.117 0.009 0.000 1.012 207 I CA 0.699 62.021 61.300 0.036 0.000 1.195 207 I CB -0.043 37.970 38.000 0.022 0.000 1.350 207 I HN 0.967 nan 8.210 nan 0.000 0.464 208 G N 5.261 114.067 108.800 0.010 0.000 2.642 208 G HA2 -0.052 3.908 3.960 0.001 0.000 0.231 208 G HA3 -0.052 3.908 3.960 0.001 0.000 0.231 208 G C 0.012 174.913 174.900 0.002 0.000 1.338 208 G CA -0.301 44.801 45.100 0.004 0.000 0.883 208 G HN 0.950 nan 8.290 nan 0.000 0.570 209 G N -1.793 107.006 108.800 -0.003 0.000 2.795 209 G HA2 0.724 4.685 3.960 0.001 0.000 0.267 209 G HA3 0.724 4.685 3.960 0.001 0.000 0.267 209 G C -0.533 174.352 174.900 -0.025 0.000 1.362 209 G CA -0.689 44.404 45.100 -0.012 0.000 1.048 209 G HN 0.927 nan 8.290 nan 0.000 0.547 210 L N 0.373 121.570 121.223 -0.043 0.000 2.416 210 L HA 0.262 4.603 4.340 0.001 0.000 0.272 210 L C 1.595 178.420 176.870 -0.075 0.000 1.161 210 L CA 0.074 54.868 54.840 -0.077 0.000 0.845 210 L CB 1.302 43.303 42.059 -0.096 0.000 1.119 210 L HN 0.573 nan 8.230 nan 0.000 0.464 211 I N -1.288 119.210 120.570 -0.120 0.000 3.883 211 I HA 0.322 4.493 4.170 0.001 0.000 0.326 211 I C -0.428 175.613 176.117 -0.127 0.000 1.283 211 I CA -0.029 61.221 61.300 -0.083 0.000 1.161 211 I CB -0.069 37.877 38.000 -0.090 0.000 1.012 211 I HN 0.616 nan 8.210 nan 0.000 0.421 212 D N 0.032 120.313 120.400 -0.198 0.000 2.692 212 D HA 0.349 4.989 4.640 0.001 0.000 0.290 212 D C -1.226 174.970 176.300 -0.174 0.000 1.281 212 D CA -0.544 53.349 54.000 -0.179 0.000 0.804 212 D CB 1.641 42.265 40.800 -0.293 0.000 1.331 212 D HN -0.086 nan 8.370 nan 0.000 0.432 213 S N -0.764 114.850 115.700 -0.144 0.000 2.672 213 S HA 0.680 5.151 4.470 0.001 0.000 0.291 213 S C -1.128 173.375 174.600 -0.160 0.000 1.145 213 S CA -0.681 57.430 58.200 -0.149 0.000 1.013 213 S CB 0.304 63.438 63.200 -0.109 0.000 1.017 213 S HN 0.674 nan 8.310 nan 0.000 0.487 214 K N 2.242 122.514 120.400 -0.212 0.000 2.454 214 K HA 0.825 5.146 4.320 0.001 0.000 0.279 214 K C -0.286 176.124 176.600 -0.316 0.000 1.020 214 K CA -1.255 54.892 56.287 -0.233 0.000 0.850 214 K CB 0.758 33.119 32.500 -0.232 0.000 1.529 214 K HN 0.618 nan 8.250 nan 0.000 0.390 215 G N -0.395 108.193 108.800 -0.353 0.000 2.725 215 G HA2 0.576 4.537 3.960 0.001 0.000 0.288 215 G HA3 0.576 4.537 3.960 0.001 0.000 0.288 215 G C -1.958 172.658 174.900 -0.473 0.000 1.399 215 G CA -0.616 44.213 45.100 -0.451 0.000 0.859 215 G HN 0.297 nan 8.290 nan 0.000 0.479 216 Y N -0.427 119.545 120.300 -0.546 0.000 2.342 216 Y HA 0.700 5.250 4.550 0.001 0.000 0.334 216 Y C 0.848 176.201 175.900 -0.913 0.000 1.067 216 Y CA -0.878 56.788 58.100 -0.724 0.000 1.128 216 Y CB 2.037 39.947 38.460 -0.917 0.000 1.200 216 Y HN 0.738 nan 8.280 nan 0.000 0.464 217 G N 0.852 109.502 108.800 -0.249 0.000 2.642 217 G HA2 0.535 4.496 3.960 0.001 0.000 0.293 217 G HA3 0.535 4.496 3.960 0.001 0.000 0.293 217 G C -1.723 173.473 174.900 0.494 0.000 1.341 217 G CA -0.874 44.295 45.100 0.114 0.000 0.916 217 G HN 0.411 nan 8.290 nan 0.000 0.474 218 V N 0.538 120.757 119.914 0.508 0.000 2.555 218 V HA 0.524 4.645 4.120 0.001 0.000 0.286 218 V C 1.171 177.384 176.094 0.198 0.000 1.044 218 V CA 0.299 62.793 62.300 0.323 0.000 1.026 218 V CB 1.033 32.966 31.823 0.183 0.000 0.981 218 V HN 0.915 nan 8.190 nan 0.000 0.480 219 G N 3.362 112.208 108.800 0.077 0.000 2.367 219 G HA2 0.687 4.647 3.960 0.001 0.000 0.314 219 G HA3 0.687 4.647 3.960 0.001 0.000 0.314 219 G C -0.249 174.543 174.900 -0.180 0.000 1.130 219 G CA -0.145 44.867 45.100 -0.146 0.000 0.864 219 G HN 0.853 nan 8.290 nan 0.000 0.486 220 T N -0.046 114.363 114.554 -0.242 0.000 2.900 220 T HA 0.647 4.998 4.350 0.001 0.000 0.303 220 T C -3.203 171.342 174.700 -0.259 0.000 1.142 220 T CA -1.789 60.186 62.100 -0.208 0.000 1.007 220 T CB 2.383 71.174 68.868 -0.128 0.000 1.156 220 T HN 0.235 nan 8.240 nan 0.000 0.490 221 P HA 0.124 nan 4.420 nan 0.000 0.266 221 P C 0.188 177.359 177.300 -0.215 0.000 1.195 221 P CA -0.664 62.235 63.100 -0.336 0.000 0.768 221 P CB 0.311 31.646 31.700 -0.609 0.000 0.838 222 I N 2.888 123.353 120.570 -0.174 0.000 2.752 222 I HA 0.047 4.218 4.170 0.001 0.000 0.289 222 I C 1.166 177.248 176.117 -0.058 0.000 1.197 222 I CA 1.492 62.724 61.300 -0.114 0.000 1.432 222 I CB -0.847 37.094 38.000 -0.099 0.000 1.359 222 I HN 0.749 nan 8.210 nan 0.000 0.571 223 G N 4.670 113.440 108.800 -0.051 0.000 2.248 223 G HA2 -0.210 3.751 3.960 0.001 0.000 0.263 223 G HA3 -0.210 3.751 3.960 0.001 0.000 0.263 223 G C 0.201 175.084 174.900 -0.029 0.000 1.082 223 G CA 0.454 45.537 45.100 -0.029 0.000 0.863 223 G HN 0.856 nan 8.290 nan 0.000 0.495 224 S N 0.188 115.861 115.700 -0.046 0.000 2.541 224 S HA 0.703 5.174 4.470 0.001 0.000 0.283 224 S C 0.097 174.657 174.600 -0.067 0.000 1.196 224 S CA -0.841 57.333 58.200 -0.044 0.000 1.062 224 S CB 1.448 64.628 63.200 -0.034 0.000 1.009 224 S HN 0.176 nan 8.310 nan 0.000 0.502 225 P HA -0.039 nan 4.420 nan 0.000 0.225 225 P C 0.408 177.553 177.300 -0.259 0.000 1.156 225 P CA 1.016 63.972 63.100 -0.240 0.000 0.787 225 P CB -0.019 31.460 31.700 -0.369 0.000 0.802 226 Y N 0.681 120.941 120.300 -0.065 0.000 2.475 226 Y HA 0.009 4.560 4.550 0.001 0.000 0.289 226 Y C 2.793 178.663 175.900 -0.051 0.000 1.121 226 Y CA 0.389 58.446 58.100 -0.072 0.000 1.257 226 Y CB -0.925 37.445 38.460 -0.151 0.000 1.026 226 Y HN -0.135 nan 8.280 nan 0.000 0.555 227 R N 1.279 121.825 120.500 0.075 0.000 2.165 227 R HA -0.231 4.110 4.340 0.001 0.000 0.254 227 R C 1.249 177.577 176.300 0.046 0.000 1.153 227 R CA 2.571 58.693 56.100 0.036 0.000 0.971 227 R CB -0.851 29.447 30.300 -0.003 0.000 0.878 227 R HN 0.283 nan 8.270 nan 0.000 0.449 228 D N -0.419 120.005 120.400 0.040 0.000 2.162 228 D HA -0.050 4.590 4.640 0.001 0.000 0.205 228 D C 1.738 178.077 176.300 0.065 0.000 0.964 228 D CA 1.124 55.150 54.000 0.043 0.000 0.847 228 D CB -0.067 40.748 40.800 0.025 0.000 0.988 228 D HN 0.275 nan 8.370 nan 0.000 0.480 229 K N 0.820 121.271 120.400 0.085 0.000 2.032 229 K HA -0.092 4.229 4.320 0.001 0.000 0.209 229 K C 2.151 178.822 176.600 0.118 0.000 1.048 229 K CA 0.603 56.957 56.287 0.111 0.000 0.927 229 K CB -0.042 32.556 32.500 0.163 0.000 0.712 229 K HN 0.046 nan 8.250 nan 0.000 0.441 230 I N 1.177 121.821 120.570 0.123 0.000 2.113 230 I HA -0.337 3.834 4.170 0.001 0.000 0.242 230 I C 2.053 178.231 176.117 0.103 0.000 1.064 230 I CA 1.821 63.187 61.300 0.109 0.000 1.320 230 I CB -1.411 36.638 38.000 0.081 0.000 1.028 230 I HN 0.243 nan 8.210 nan 0.000 0.406 231 T N 1.337 115.948 114.554 0.095 0.000 2.833 231 T HA -0.086 4.265 4.350 0.001 0.000 0.269 231 T C 2.045 176.795 174.700 0.084 0.000 1.054 231 T CA 1.035 63.192 62.100 0.094 0.000 1.135 231 T CB -0.166 68.750 68.868 0.081 0.000 0.869 231 T HN 0.231 nan 8.240 nan 0.000 0.466 232 I N 1.136 121.751 120.570 0.076 0.000 2.202 232 I HA -0.169 4.002 4.170 0.001 0.000 0.242 232 I C 2.923 179.081 176.117 0.068 0.000 1.091 232 I CA 1.157 62.497 61.300 0.066 0.000 1.368 232 I CB -0.517 37.520 38.000 0.062 0.000 1.058 232 I HN 0.183 nan 8.210 nan 0.000 0.410 233 A N 1.097 123.963 122.820 0.077 0.000 1.940 233 A HA -0.181 4.140 4.320 0.001 0.000 0.219 233 A C 2.246 179.871 177.584 0.068 0.000 1.176 233 A CA 1.393 53.471 52.037 0.069 0.000 0.631 233 A CB -0.601 18.445 19.000 0.077 0.000 0.814 233 A HN 0.324 nan 8.150 nan 0.000 0.446 234 I N -0.106 120.516 120.570 0.087 0.000 2.179 234 I HA -0.211 3.960 4.170 0.001 0.000 0.242 234 I C 2.456 178.632 176.117 0.099 0.000 1.088 234 I CA 1.211 62.576 61.300 0.109 0.000 1.357 234 I CB -1.295 36.798 38.000 0.155 0.000 1.051 234 I HN 0.310 nan 8.210 nan 0.000 0.409 235 L N 0.023 121.296 121.223 0.084 0.000 2.083 235 L HA -0.241 4.100 4.340 0.001 0.000 0.209 235 L C 2.655 179.561 176.870 0.059 0.000 1.083 235 L CA 1.233 56.114 54.840 0.069 0.000 0.752 235 L CB -0.553 41.540 42.059 0.057 0.000 0.899 235 L HN 0.380 nan 8.230 nan 0.000 0.433 236 Q N 0.576 120.409 119.800 0.055 0.000 2.046 236 Q HA -0.203 4.137 4.340 0.001 0.000 0.200 236 Q C 2.406 178.434 176.000 0.046 0.000 0.975 236 Q CA 1.463 57.292 55.803 0.045 0.000 0.836 236 Q CB -0.041 28.721 28.738 0.040 0.000 0.896 236 Q HN 0.495 nan 8.270 nan 0.000 0.428 237 L N 0.530 121.784 121.223 0.052 0.000 2.042 237 L HA -0.244 4.097 4.340 0.001 0.000 0.210 237 L C 2.807 179.720 176.870 0.072 0.000 1.076 237 L CA 1.737 56.609 54.840 0.054 0.000 0.749 237 L CB -0.512 41.577 42.059 0.049 0.000 0.893 237 L HN 0.440 nan 8.230 nan 0.000 0.432 238 Q N 0.273 120.123 119.800 0.084 0.000 2.050 238 Q HA -0.248 4.093 4.340 0.001 0.000 0.202 238 Q C 2.050 178.088 176.000 0.063 0.000 0.980 238 Q CA 1.752 57.609 55.803 0.090 0.000 0.840 238 Q CB 0.043 28.837 28.738 0.093 0.000 0.898 238 Q HN 0.488 nan 8.270 nan 0.000 0.424 239 E N 0.300 120.530 120.200 0.049 0.000 2.085 239 E HA -0.206 4.144 4.350 0.001 0.000 0.194 239 E C 1.579 178.195 176.600 0.027 0.000 0.994 239 E CA 1.470 57.890 56.400 0.033 0.000 0.801 239 E CB 0.041 29.759 29.700 0.030 0.000 0.743 239 E HN 0.467 nan 8.360 nan 0.000 0.453 240 E N -0.750 119.470 120.200 0.033 0.000 2.511 240 E HA 0.011 4.362 4.350 0.001 0.000 0.196 240 E C 1.013 177.632 176.600 0.032 0.000 1.066 240 E CA 0.316 56.733 56.400 0.028 0.000 0.871 240 E CB 0.310 30.027 29.700 0.028 0.000 0.863 240 E HN 0.404 nan 8.360 nan 0.000 0.520 241 G N 1.909 110.735 108.800 0.043 0.000 2.162 241 G HA2 -0.380 3.581 3.960 0.001 0.000 0.260 241 G HA3 -0.380 3.581 3.960 0.001 0.000 0.260 241 G C 0.999 175.964 174.900 0.108 0.000 0.976 241 G CA 0.819 45.953 45.100 0.056 0.000 0.655 241 G HN 0.217 nan 8.290 nan 0.000 0.533 242 K N 0.064 120.518 120.400 0.089 0.000 2.026 242 K HA 0.197 4.518 4.320 0.001 0.000 0.208 242 K C 2.604 179.275 176.600 0.117 0.000 1.048 242 K CA 1.713 58.051 56.287 0.086 0.000 0.929 242 K CB -0.352 32.179 32.500 0.052 0.000 0.713 242 K HN 0.486 nan 8.250 nan 0.000 0.439 243 L N -0.222 121.087 121.223 0.144 0.000 2.046 243 L HA -0.224 4.117 4.340 0.001 0.000 0.208 243 L C 2.623 179.638 176.870 0.241 0.000 1.077 243 L CA 1.440 56.401 54.840 0.202 0.000 0.747 243 L CB -0.705 41.496 42.059 0.237 0.000 0.896 243 L HN 0.450 nan 8.230 nan 0.000 0.432 244 H N 0.430 119.570 119.070 0.116 0.000 2.353 244 H HA -0.159 4.397 4.556 0.001 0.000 0.300 244 H C 2.266 177.655 175.328 0.101 0.000 1.090 244 H CA 1.760 57.860 56.048 0.087 0.000 1.327 244 H CB 0.105 29.897 29.762 0.050 0.000 1.383 244 H HN 0.287 nan 8.280 nan 0.000 0.508 245 M N -0.328 119.404 119.600 0.221 0.000 2.132 245 M HA -0.177 4.304 4.480 0.001 0.000 0.263 245 M C 2.701 179.083 176.300 0.136 0.000 1.065 245 M CA 1.498 56.891 55.300 0.155 0.000 1.122 245 M CB -0.140 32.537 32.600 0.128 0.000 1.365 245 M HN 0.247 nan 8.290 nan 0.000 0.411 246 M N -0.360 119.350 119.600 0.182 0.000 2.117 246 M HA -0.218 4.263 4.480 0.001 0.000 0.262 246 M C 2.189 178.820 176.300 0.553 0.000 1.065 246 M CA 1.527 57.000 55.300 0.288 0.000 1.114 246 M CB -0.406 32.251 32.600 0.094 0.000 1.361 246 M HN 0.036 nan 8.290 nan 0.000 0.408 247 K N 0.768 121.437 120.400 0.449 0.000 2.026 247 K HA -0.190 4.131 4.320 0.001 0.000 0.208 247 K C 1.933 178.680 176.600 0.244 0.000 1.048 247 K CA 1.514 57.940 56.287 0.232 0.000 0.929 247 K CB -0.337 32.042 32.500 -0.201 0.000 0.713 247 K HN 0.143 nan 8.250 nan 0.000 0.439 248 E N 1.216 121.453 120.200 0.061 0.000 2.077 248 E HA -0.242 4.109 4.350 0.001 0.000 0.193 248 E C 1.891 178.579 176.600 0.147 0.000 0.989 248 E CA 1.440 57.877 56.400 0.062 0.000 0.800 248 E CB -0.131 29.546 29.700 -0.038 0.000 0.746 248 E HN 0.424 nan 8.360 nan 0.000 0.452 249 K N -0.584 119.883 120.400 0.113 0.000 2.032 249 K HA -0.172 4.149 4.320 0.001 0.000 0.209 249 K C 1.983 178.500 176.600 -0.138 0.000 1.048 249 K CA 1.831 58.074 56.287 -0.073 0.000 0.927 249 K CB -0.372 32.003 32.500 -0.208 0.000 0.712 249 K HN 0.135 nan 8.250 nan 0.000 0.441 250 W N -0.891 120.595 121.300 0.309 0.000 2.863 250 W HA 0.060 4.722 4.660 0.003 0.000 0.258 250 W C 1.665 178.336 176.519 0.253 0.000 1.298 250 W CA -0.420 57.074 57.345 0.248 0.000 1.451 250 W CB 0.064 29.651 29.460 0.211 0.000 1.107 250 W HN 0.183 nan 8.180 nan 0.000 0.641 251 W N 0.498 121.960 121.300 0.271 0.000 3.114 251 W HA 0.196 4.856 4.660 -0.000 0.000 0.279 251 W C 1.085 177.664 176.519 0.099 0.000 1.277 251 W CA -0.324 57.169 57.345 0.245 0.000 1.630 251 W CB -0.181 29.380 29.460 0.169 0.000 1.087 251 W HN -0.402 nan 8.180 nan 0.000 0.637 252 R N 1.105 121.749 120.500 0.241 0.000 2.585 252 R HA 0.285 4.626 4.340 0.001 0.000 0.275 252 R C 0.155 176.479 176.300 0.041 0.000 1.018 252 R CA 1.213 57.377 56.100 0.106 0.000 1.072 252 R CB 0.218 30.547 30.300 0.048 0.000 0.953 252 R HN 0.034 nan 8.270 nan 0.000 0.419 253 G N 1.760 110.570 108.800 0.016 0.000 2.495 253 G HA2 0.007 3.968 3.960 0.001 0.000 0.294 253 G HA3 0.007 3.968 3.960 0.001 0.000 0.294 253 G C -0.458 174.431 174.900 -0.018 0.000 1.397 253 G CA -0.723 44.363 45.100 -0.024 0.000 0.790 253 G HN 0.568 nan 8.290 nan 0.000 0.486 254 N N -0.091 118.592 118.700 -0.029 0.000 2.309 254 N HA 0.108 4.848 4.740 0.001 0.000 0.182 254 N C 1.528 177.029 175.510 -0.016 0.000 1.018 254 N CA 1.766 54.804 53.050 -0.019 0.000 0.876 254 N CB -0.146 38.328 38.487 -0.022 0.000 0.972 254 N HN 1.593 nan 8.380 nan 0.000 0.434 255 G N -0.027 108.759 108.800 -0.024 0.000 2.681 255 G HA2 -0.250 3.711 3.960 0.001 0.000 0.220 255 G HA3 -0.250 3.711 3.960 0.001 0.000 0.220 255 G C -0.918 173.973 174.900 -0.015 0.000 1.353 255 G CA -0.257 44.834 45.100 -0.014 0.000 0.872 255 G HN 0.356 nan 8.290 nan 0.000 0.557 256 c N 2.533 121.129 118.600 -0.007 0.000 2.346 256 c HA 0.925 5.495 4.570 0.001 0.000 0.326 256 c C -1.163 172.926 174.090 -0.002 0.000 1.224 256 c CA 0.154 56.480 56.329 -0.006 0.000 1.408 256 c CB 0.576 43.083 42.510 -0.005 0.000 2.089 256 c HN 1.037 nan 8.230 nan 0.000 0.456 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 257 P CB 0.000 31.699 31.700 -0.001 0.000 0.726