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 2vwi_1_D DATA FIRST_RESID 6 DATA SEQUENCE SALPWSINRD DYELQEVIGS GATAVVQAAY CAPKKEKVAI KRINLEKCQT DATA SEQUENCE SMDELLKEIQ AMSQCHHPNI VSYYTSFVVK DELWLVMKLL SGGSVLDIIK DATA SEQUENCE HIVAKGEHKS GVLDESTIAT ILREVLEGLE YLHKNGQIHR DVKAGNILLG DATA SEQUENCE EDGSVQIADF GVSAFLATGG XXXXXXXXXT FVGTPCWMAP EVMEQVRGYD DATA SEQUENCE FKADIWSFGI TAIELATGAA PYHKYPPMKV LMLTLQNDPP SLETGVQDKE DATA SEQUENCE MLKKYGKSFR KMISLCLQKD PEKRPTAAEL LRHKFFQKAK NKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.479 174.600 -0.201 0.000 1.055 6 S CA 0.000 58.019 58.200 -0.302 0.000 1.107 6 S CB 0.000 nan 63.200 nan 0.000 0.593 7 A N -1.444 121.265 122.820 -0.185 0.000 2.596 7 A HA 1.094 5.414 4.320 0.000 0.000 0.305 7 A C -0.176 177.314 177.584 -0.158 0.000 1.032 7 A CA 0.397 52.296 52.037 -0.230 0.000 0.776 7 A CB -0.676 nan 19.000 nan 0.000 1.253 7 A HN 2.721 nan 8.150 nan 0.000 0.402 8 L N 0.775 121.910 121.223 -0.146 0.000 3.383 8 L HA 0.939 5.279 4.340 0.000 0.000 0.223 8 L C -1.651 175.148 176.870 -0.119 0.000 1.403 8 L CA 0.381 55.104 54.840 -0.195 0.000 1.603 8 L CB -1.843 nan 42.059 nan 0.000 1.637 8 L HN 1.052 nan 8.230 nan 0.000 0.525 9 P HA 0.438 nan 4.420 nan 0.000 0.341 9 P C -1.083 176.110 177.300 -0.178 0.000 1.349 9 P CA -0.453 62.578 63.100 -0.114 0.000 0.830 9 P CB 0.011 31.738 31.700 0.045 0.000 1.986 10 W N 0.568 121.845 121.300 -0.037 0.000 2.253 10 W HA 0.354 5.014 4.660 -0.000 0.000 0.322 10 W C 1.125 177.674 176.519 0.049 0.000 1.342 10 W CA 0.154 57.494 57.345 -0.008 0.000 1.218 10 W CB 0.209 29.686 29.460 0.029 0.000 1.205 10 W HN 0.111 nan 8.180 nan 0.000 0.551 11 S N 4.293 120.144 115.700 0.251 0.000 2.549 11 S HA 0.112 4.582 4.470 0.000 0.000 0.283 11 S C 0.709 175.414 174.600 0.176 0.000 1.320 11 S CA -0.503 57.768 58.200 0.119 0.000 1.058 11 S CB 0.136 63.300 63.200 -0.060 0.000 0.882 11 S HN 0.473 nan 8.310 nan 0.000 0.498 12 I N 1.764 122.295 120.570 -0.066 0.000 3.941 12 I HA 0.424 4.594 4.170 0.000 0.000 0.335 12 I C 0.421 176.078 176.117 -0.767 0.000 1.402 12 I CA -0.543 60.530 61.300 -0.379 0.000 1.112 12 I CB -0.101 37.866 38.000 -0.054 0.000 1.043 12 I HN 0.326 nan 8.210 nan 0.000 0.395 13 N N 2.616 121.033 118.700 -0.471 0.000 2.438 13 N HA 0.175 4.915 4.740 0.000 0.000 0.282 13 N C 0.867 176.207 175.510 -0.284 0.000 1.037 13 N CA -0.184 52.653 53.050 -0.355 0.000 0.942 13 N CB 1.527 39.913 38.487 -0.168 0.000 1.136 13 N HN 0.185 nan 8.380 nan 0.000 0.481 14 R N 2.553 122.917 120.500 -0.227 0.000 2.092 14 R HA -0.079 4.261 4.340 0.000 0.000 0.231 14 R C -0.019 176.384 176.300 0.172 0.000 1.119 14 R CA 1.203 57.319 56.100 0.028 0.000 0.970 14 R CB 0.034 30.279 30.300 -0.092 0.000 0.864 14 R HN 0.620 nan 8.270 nan 0.000 0.440 15 D N 0.744 121.181 120.400 0.062 0.000 2.310 15 D HA -0.113 4.527 4.640 0.000 0.000 0.212 15 D C 0.727 177.065 176.300 0.063 0.000 0.965 15 D CA 0.871 54.912 54.000 0.070 0.000 0.879 15 D CB -0.095 40.717 40.800 0.019 0.000 0.921 15 D HN 0.257 nan 8.370 nan 0.000 0.510 16 D N -0.796 119.613 120.400 0.015 0.000 2.355 16 D HA -0.051 4.589 4.640 0.000 0.000 0.218 16 D C -0.117 176.039 176.300 -0.241 0.000 1.004 16 D CA 0.400 54.305 54.000 -0.157 0.000 0.880 16 D CB -0.030 40.582 40.800 -0.313 0.000 0.911 16 D HN 0.305 nan 8.370 nan 0.000 0.528 17 Y N 0.633 121.042 120.300 0.182 0.000 2.328 17 Y HA 0.282 4.832 4.550 -0.000 0.000 0.337 17 Y C 0.334 176.395 175.900 0.270 0.000 0.966 17 Y CA -0.935 57.325 58.100 0.266 0.000 1.136 17 Y CB 1.417 40.139 38.460 0.437 0.000 1.170 17 Y HN -0.278 nan 8.280 nan 0.000 0.470 18 E N 4.910 125.331 120.200 0.368 0.000 2.055 18 E HA 0.330 4.680 4.350 0.000 0.000 0.274 18 E C -1.022 175.738 176.600 0.267 0.000 0.949 18 E CA -0.475 56.101 56.400 0.293 0.000 0.775 18 E CB 0.654 30.504 29.700 0.251 0.000 1.097 18 E HN 0.701 nan 8.360 nan 0.000 0.404 19 L N 3.853 125.216 121.223 0.234 0.000 2.485 19 L HA -0.012 4.328 4.340 0.000 0.000 0.275 19 L C 0.818 177.753 176.870 0.108 0.000 1.207 19 L CA 0.737 55.664 54.840 0.146 0.000 0.855 19 L CB 0.489 42.619 42.059 0.118 0.000 1.114 19 L HN 0.719 nan 8.230 nan 0.000 0.485 20 Q N 1.135 120.979 119.800 0.073 0.000 3.096 20 Q HA 0.221 4.561 4.340 0.000 0.000 0.247 20 Q C -0.721 175.296 176.000 0.029 0.000 1.098 20 Q CA -0.876 54.962 55.803 0.058 0.000 0.536 20 Q CB 0.450 29.232 28.738 0.073 0.000 4.614 20 Q HN 0.623 nan 8.270 nan 0.000 0.294 21 E N 1.612 121.826 120.200 0.024 0.000 2.384 21 E HA 0.101 4.451 4.350 0.000 0.000 0.266 21 E C -0.684 175.912 176.600 -0.005 0.000 1.012 21 E CA -0.024 56.383 56.400 0.011 0.000 0.901 21 E CB 0.703 30.411 29.700 0.013 0.000 0.967 21 E HN 0.152 nan 8.360 nan 0.000 0.435 22 V N 5.333 125.240 119.914 -0.010 0.000 2.455 22 V HA 0.043 4.163 4.120 0.000 0.000 0.273 22 V C 1.396 177.479 176.094 -0.018 0.000 1.045 22 V CA -0.112 62.174 62.300 -0.024 0.000 0.976 22 V CB 0.452 32.261 31.823 -0.022 0.000 0.993 22 V HN 0.680 nan 8.190 nan 0.000 0.475 23 I N 3.466 124.021 120.570 -0.024 0.000 2.429 23 I HA 0.238 4.408 4.170 0.000 0.000 0.247 23 I C 1.307 177.414 176.117 -0.015 0.000 1.099 23 I CA 0.960 62.250 61.300 -0.016 0.000 1.422 23 I CB 0.046 38.036 38.000 -0.017 0.000 1.112 23 I HN 0.708 nan 8.210 nan 0.000 0.430 24 G N 0.646 109.432 108.800 -0.023 0.000 2.753 24 G HA2 0.399 4.359 3.960 0.000 0.000 0.282 24 G HA3 0.399 4.359 3.960 0.000 0.000 0.282 24 G C -0.557 174.329 174.900 -0.024 0.000 1.512 24 G CA -0.320 44.769 45.100 -0.019 0.000 1.076 24 G HN 0.104 nan 8.290 nan 0.000 0.545 25 S N 2.056 117.746 115.700 -0.016 0.000 3.363 25 S HA 0.590 5.060 4.470 0.000 0.000 0.267 25 S C 0.951 175.545 174.600 -0.010 0.000 1.288 25 S CA -0.191 58.000 58.200 -0.015 0.000 0.948 25 S CB 0.881 64.076 63.200 -0.009 0.000 1.397 25 S HN 0.870 nan 8.310 nan 0.000 0.493 26 G N 1.316 110.108 108.800 -0.013 0.000 2.621 26 G HA2 0.535 4.495 3.960 0.000 0.000 0.271 26 G HA3 0.535 4.495 3.960 0.000 0.000 0.271 26 G C 0.911 175.809 174.900 -0.005 0.000 1.236 26 G CA -0.526 44.570 45.100 -0.008 0.000 0.958 26 G HN 0.875 nan 8.290 nan 0.000 0.512 27 A N -1.466 121.353 122.820 -0.002 0.000 2.123 27 A HA 0.188 4.508 4.320 0.000 0.000 0.214 27 A C 2.154 179.737 177.584 -0.001 0.000 1.152 27 A CA 2.106 54.143 52.037 -0.001 0.000 0.728 27 A CB -0.285 18.715 19.000 0.001 0.000 0.814 27 A HN 0.838 nan 8.150 nan 0.000 0.464 28 T N -4.381 110.171 114.554 -0.004 0.000 3.098 28 T HA 0.611 4.961 4.350 0.000 0.000 0.246 28 T C 0.655 175.352 174.700 -0.005 0.000 0.983 28 T CA 0.652 62.750 62.100 -0.004 0.000 1.094 28 T CB -0.102 68.762 68.868 -0.007 0.000 1.035 28 T HN 0.750 nan 8.240 nan 0.000 0.456 29 A N 0.779 123.592 122.820 -0.012 0.000 2.413 29 A HA 0.827 5.147 4.320 0.000 0.000 0.307 29 A C -1.245 176.317 177.584 -0.036 0.000 1.087 29 A CA -0.755 51.268 52.037 -0.024 0.000 0.750 29 A CB 2.166 21.149 19.000 -0.027 0.000 1.296 29 A HN 0.608 nan 8.150 nan 0.000 0.423 30 V N 2.118 121.997 119.914 -0.060 0.000 2.448 30 V HA 0.603 4.723 4.120 0.000 0.000 0.295 30 V C -0.957 175.067 176.094 -0.117 0.000 1.025 30 V CA -0.425 61.830 62.300 -0.075 0.000 0.859 30 V CB 1.523 33.305 31.823 -0.069 0.000 0.988 30 V HN 0.726 nan 8.190 nan 0.000 0.431 31 V N 7.321 127.178 119.914 -0.095 0.000 2.364 31 V HA 0.483 4.603 4.120 0.000 0.000 0.272 31 V C -0.044 175.985 176.094 -0.110 0.000 1.036 31 V CA -0.200 62.035 62.300 -0.108 0.000 0.880 31 V CB 1.150 32.932 31.823 -0.068 0.000 0.991 31 V HN 0.970 nan 8.190 nan 0.000 0.460 32 Q N 3.281 122.986 119.800 -0.157 0.000 2.337 32 Q HA 0.729 5.069 4.340 0.000 0.000 0.270 32 Q C -0.345 175.592 176.000 -0.106 0.000 1.043 32 Q CA -0.639 55.085 55.803 -0.133 0.000 0.794 32 Q CB 2.092 30.721 28.738 -0.182 0.000 1.281 32 Q HN 0.878 nan 8.270 nan 0.000 0.446 33 A N 2.161 124.958 122.820 -0.039 0.000 2.445 33 A HA 0.699 5.019 4.320 0.000 0.000 0.242 33 A C -0.624 176.988 177.584 0.046 0.000 1.075 33 A CA 0.511 52.556 52.037 0.013 0.000 0.777 33 A CB 0.414 19.437 19.000 0.038 0.000 1.013 33 A HN 0.776 nan 8.150 nan 0.000 0.493 34 A N 0.825 123.714 122.820 0.114 0.000 2.594 34 A HA 0.595 4.915 4.320 0.000 0.000 0.295 34 A C -1.452 176.317 177.584 0.308 0.000 1.071 34 A CA -0.446 51.715 52.037 0.206 0.000 0.685 34 A CB 0.825 19.955 19.000 0.218 0.000 1.285 34 A HN 1.301 nan 8.150 nan 0.000 0.405 35 Y N 0.911 121.326 120.300 0.191 0.000 2.335 35 Y HA 0.486 5.036 4.550 0.000 0.000 0.339 35 Y C 0.008 176.003 175.900 0.158 0.000 0.987 35 Y CA -0.749 57.447 58.100 0.160 0.000 1.140 35 Y CB 1.243 39.761 38.460 0.098 0.000 1.173 35 Y HN 0.848 nan 8.280 nan 0.000 0.486 36 C N 7.325 126.416 119.300 -0.348 0.000 2.281 36 C HA 0.614 5.074 4.460 0.000 0.000 0.336 36 C C 1.444 175.984 174.990 -0.750 0.000 1.217 36 C CA 0.125 58.865 59.018 -0.462 0.000 1.730 36 C CB -1.498 26.135 27.740 -0.178 0.000 2.338 36 C HN 1.095 nan 8.230 nan 0.000 0.521 37 A N 8.041 130.564 122.820 -0.495 0.000 1.858 37 A HA 0.001 4.321 4.320 0.000 0.000 0.216 37 A C 0.216 177.637 177.584 -0.271 0.000 1.190 37 A CA 1.800 53.667 52.037 -0.284 0.000 0.617 37 A CB -1.479 17.496 19.000 -0.042 0.000 0.827 37 A HN 0.782 nan 8.150 nan 0.000 0.443 38 P HA -0.127 nan 4.420 nan 0.000 0.218 38 P C 0.812 177.917 177.300 -0.325 0.000 1.149 38 P CA 1.108 64.051 63.100 -0.262 0.000 0.817 38 P CB -0.049 31.493 31.700 -0.264 0.000 0.785 39 K N -0.315 119.823 120.400 -0.437 0.000 2.393 39 K HA 0.071 4.391 4.320 0.000 0.000 0.193 39 K C 0.579 176.964 176.600 -0.359 0.000 1.026 39 K CA -0.109 55.869 56.287 -0.514 0.000 1.064 39 K CB -0.015 31.960 32.500 -0.875 0.000 0.833 39 K HN 0.126 nan 8.250 nan 0.000 0.521 40 K N 1.623 121.810 120.400 -0.354 0.000 3.156 40 K HA -0.216 4.104 4.320 0.000 0.000 0.266 40 K C -0.406 176.103 176.600 -0.153 0.000 0.966 40 K CA 0.691 56.839 56.287 -0.232 0.000 0.719 40 K CB -1.045 31.442 32.500 -0.021 0.000 1.333 40 K HN 0.314 nan 8.250 nan 0.000 0.468 41 E N 0.886 120.896 120.200 -0.317 0.000 2.290 41 E HA 0.206 4.556 4.350 0.000 0.000 0.274 41 E C -1.220 175.413 176.600 0.054 0.000 0.889 41 E CA -0.814 55.577 56.400 -0.014 0.000 0.760 41 E CB 1.450 31.202 29.700 0.087 0.000 1.206 41 E HN 0.144 nan 8.360 nan 0.000 0.419 42 K N 4.132 124.668 120.400 0.228 0.000 2.316 42 K HA 0.251 4.571 4.320 0.000 0.000 0.289 42 K C -0.310 176.423 176.600 0.221 0.000 1.070 42 K CA -0.386 56.063 56.287 0.269 0.000 0.928 42 K CB 0.485 33.141 32.500 0.261 0.000 1.039 42 K HN 0.360 nan 8.250 nan 0.000 0.480 43 V N 0.465 120.514 119.914 0.225 0.000 3.166 43 V HA 0.863 4.983 4.120 0.000 0.000 0.317 43 V C -0.628 175.530 176.094 0.107 0.000 1.136 43 V CA -1.139 61.279 62.300 0.195 0.000 1.035 43 V CB 1.531 33.501 31.823 0.245 0.000 1.110 43 V HN 0.750 nan 8.190 nan 0.000 0.450 44 A N 1.768 124.611 122.820 0.037 0.000 2.288 44 A HA 0.870 5.190 4.320 0.000 0.000 0.320 44 A C -0.596 176.933 177.584 -0.093 0.000 1.217 44 A CA -0.622 51.397 52.037 -0.029 0.000 0.840 44 A CB 0.384 19.362 19.000 -0.037 0.000 1.179 44 A HN 0.832 nan 8.150 nan 0.000 0.504 45 I N 2.290 122.764 120.570 -0.159 0.000 2.382 45 I HA 0.288 4.458 4.170 0.000 0.000 0.286 45 I C 0.095 176.030 176.117 -0.303 0.000 1.002 45 I CA -0.468 60.664 61.300 -0.279 0.000 1.135 45 I CB 1.879 39.599 38.000 -0.466 0.000 1.288 45 I HN 0.692 nan 8.210 nan 0.000 0.448 46 K N 7.252 127.513 120.400 -0.232 0.000 2.285 46 K HA 0.399 4.719 4.320 0.000 0.000 0.286 46 K C -0.509 175.946 176.600 -0.242 0.000 1.072 46 K CA -0.499 55.672 56.287 -0.192 0.000 0.913 46 K CB 0.632 33.072 32.500 -0.101 0.000 1.067 46 K HN 0.526 nan 8.250 nan 0.000 0.479 47 R N 5.002 125.338 120.500 -0.273 0.000 2.215 47 R HA 0.337 4.677 4.340 0.000 0.000 0.336 47 R C -0.541 175.724 176.300 -0.059 0.000 0.996 47 R CA -0.379 55.579 56.100 -0.236 0.000 0.847 47 R CB 0.762 30.855 30.300 -0.345 0.000 1.127 47 R HN 0.528 nan 8.270 nan 0.000 0.465 48 I N 2.551 123.130 120.570 0.014 0.000 2.354 48 I HA 0.112 4.282 4.170 0.000 0.000 0.286 48 I C 0.060 176.211 176.117 0.057 0.000 1.007 48 I CA -0.671 60.644 61.300 0.025 0.000 1.167 48 I CB 1.242 39.253 38.000 0.019 0.000 1.320 48 I HN 0.478 nan 8.210 nan 0.000 0.458 49 N N 6.936 125.665 118.700 0.048 0.000 2.416 49 N HA 0.102 4.842 4.740 0.000 0.000 0.265 49 N C 0.920 176.454 175.510 0.040 0.000 1.195 49 N CA 0.154 53.235 53.050 0.052 0.000 0.943 49 N CB 1.014 39.526 38.487 0.043 0.000 1.115 49 N HN 0.619 nan 8.380 nan 0.000 0.481 50 L N 2.703 123.952 121.223 0.043 0.000 2.083 50 L HA -0.181 4.159 4.340 0.000 0.000 0.209 50 L C 2.232 179.120 176.870 0.030 0.000 1.083 50 L CA 1.149 56.012 54.840 0.038 0.000 0.752 50 L CB -0.281 41.800 42.059 0.037 0.000 0.899 50 L HN 0.557 nan 8.230 nan 0.000 0.433 51 E N 1.016 121.233 120.200 0.028 0.000 2.047 51 E HA -0.255 4.095 4.350 0.000 0.000 0.191 51 E C 2.164 178.774 176.600 0.017 0.000 0.987 51 E CA 1.486 57.899 56.400 0.022 0.000 0.799 51 E CB -0.059 29.654 29.700 0.022 0.000 0.752 51 E HN 0.215 nan 8.360 nan 0.000 0.449 52 K N -0.820 119.591 120.400 0.018 0.000 2.147 52 K HA -0.059 4.261 4.320 0.000 0.000 0.205 52 K C 1.036 177.640 176.600 0.007 0.000 1.049 52 K CA 1.341 57.636 56.287 0.012 0.000 0.936 52 K CB -0.123 32.386 32.500 0.014 0.000 0.722 52 K HN 0.259 nan 8.250 nan 0.000 0.446 53 C N 0.896 120.201 119.300 0.009 0.000 2.693 53 C HA 0.172 4.632 4.460 0.000 0.000 0.286 53 C C 0.065 175.055 174.990 0.001 0.000 1.277 53 C CA -0.575 58.444 59.018 0.002 0.000 1.705 53 C CB -1.020 26.724 27.740 0.007 0.000 1.879 53 C HN 0.593 nan 8.230 nan 0.000 0.607 54 Q N 1.216 121.020 119.800 0.007 0.000 2.443 54 Q HA -0.215 4.125 4.340 0.000 0.000 0.337 54 Q C -0.133 175.880 176.000 0.021 0.000 1.401 54 Q CA 1.283 57.090 55.803 0.008 0.000 0.943 54 Q CB -1.275 27.460 28.738 -0.004 0.000 1.177 54 Q HN 0.668 nan 8.270 nan 0.000 0.394 55 T N -1.042 113.533 114.554 0.034 0.000 2.792 55 T HA 0.843 5.193 4.350 0.000 0.000 0.303 55 T C -1.125 173.604 174.700 0.048 0.000 1.310 55 T CA 0.128 62.262 62.100 0.057 0.000 1.007 55 T CB 1.449 70.371 68.868 0.089 0.000 1.335 55 T HN 0.703 nan 8.240 nan 0.000 0.504 56 S N 1.588 117.318 115.700 0.050 0.000 2.720 56 S HA 0.516 4.986 4.470 0.000 0.000 0.287 56 S C 0.981 175.597 174.600 0.027 0.000 1.168 56 S CA -0.933 57.287 58.200 0.034 0.000 0.832 56 S CB 1.179 64.395 63.200 0.027 0.000 1.166 56 S HN 0.558 nan 8.310 nan 0.000 0.493 57 M N 1.067 120.678 119.600 0.018 0.000 2.229 57 M HA -0.011 4.469 4.480 0.000 0.000 0.264 57 M C 1.463 177.758 176.300 -0.009 0.000 1.063 57 M CA 1.497 56.801 55.300 0.007 0.000 1.114 57 M CB -1.722 30.887 32.600 0.014 0.000 1.387 57 M HN 0.900 nan 8.290 nan 0.000 0.420 58 D N 0.876 121.274 120.400 -0.003 0.000 2.104 58 D HA -0.189 4.451 4.640 0.000 0.000 0.194 58 D C 1.887 178.167 176.300 -0.033 0.000 0.994 58 D CA 1.493 55.486 54.000 -0.013 0.000 0.830 58 D CB 0.110 40.908 40.800 -0.002 0.000 0.959 58 D HN 0.467 nan 8.370 nan 0.000 0.452 59 E N 0.032 120.218 120.200 -0.024 0.000 2.358 59 E HA -0.093 4.257 4.350 0.000 0.000 0.195 59 E C 2.116 178.611 176.600 -0.175 0.000 1.010 59 E CA 0.389 56.757 56.400 -0.054 0.000 0.856 59 E CB -0.267 29.461 29.700 0.046 0.000 0.795 59 E HN 0.398 nan 8.360 nan 0.000 0.504 60 L N 0.241 121.388 121.223 -0.127 0.000 2.509 60 L HA 0.030 4.370 4.340 0.000 0.000 0.222 60 L C 2.090 178.851 176.870 -0.182 0.000 1.123 60 L CA -0.181 54.546 54.840 -0.188 0.000 0.856 60 L CB -0.124 41.888 42.059 -0.079 0.000 0.985 60 L HN 0.047 nan 8.230 nan 0.000 0.456 61 L N 0.466 121.613 121.223 -0.127 0.000 2.042 61 L HA -0.233 4.107 4.340 0.000 0.000 0.210 61 L C 2.556 179.353 176.870 -0.122 0.000 1.076 61 L CA 1.806 56.590 54.840 -0.094 0.000 0.749 61 L CB -0.564 41.462 42.059 -0.055 0.000 0.893 61 L HN 0.176 nan 8.230 nan 0.000 0.432 62 K N -1.022 119.279 120.400 -0.166 0.000 2.148 62 K HA -0.143 4.177 4.320 0.000 0.000 0.204 62 K C 1.936 178.404 176.600 -0.219 0.000 1.050 62 K CA 0.918 57.105 56.287 -0.168 0.000 0.942 62 K CB 0.152 32.547 32.500 -0.174 0.000 0.724 62 K HN 0.235 nan 8.250 nan 0.000 0.446 63 E N 0.753 120.761 120.200 -0.319 0.000 2.047 63 E HA -0.167 4.183 4.350 0.000 0.000 0.191 63 E C 2.058 178.453 176.600 -0.342 0.000 0.987 63 E CA 1.093 57.260 56.400 -0.389 0.000 0.799 63 E CB -0.184 29.229 29.700 -0.479 0.000 0.752 63 E HN 0.401 nan 8.360 nan 0.000 0.449 64 I N 1.089 121.504 120.570 -0.259 0.000 2.226 64 I HA -0.306 3.864 4.170 0.000 0.000 0.245 64 I C 2.723 178.751 176.117 -0.148 0.000 1.100 64 I CA 1.096 62.263 61.300 -0.222 0.000 1.374 64 I CB -0.249 37.696 38.000 -0.091 0.000 1.057 64 I HN 0.075 nan 8.210 nan 0.000 0.413 65 Q N 1.225 120.968 119.800 -0.094 0.000 2.077 65 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 65 Q C 2.224 178.208 176.000 -0.026 0.000 0.989 65 Q CA 2.499 58.282 55.803 -0.033 0.000 0.853 65 Q CB -0.301 28.416 28.738 -0.035 0.000 0.907 65 Q HN 0.528 nan 8.270 nan 0.000 0.418 66 A N -0.274 122.510 122.820 -0.061 0.000 1.898 66 A HA -0.163 4.157 4.320 0.000 0.000 0.216 66 A C 2.089 179.730 177.584 0.095 0.000 1.181 66 A CA 1.635 53.689 52.037 0.030 0.000 0.620 66 A CB -0.542 18.488 19.000 0.050 0.000 0.819 66 A HN 0.512 nan 8.150 nan 0.000 0.442 67 M N 0.617 120.163 119.600 -0.090 0.000 2.202 67 M HA -0.152 4.328 4.480 0.000 0.000 0.262 67 M C 2.220 178.487 176.300 -0.056 0.000 1.063 67 M CA 1.773 56.962 55.300 -0.185 0.000 1.097 67 M CB -0.312 31.814 32.600 -0.790 0.000 1.382 67 M HN 0.607 nan 8.290 nan 0.000 0.413 68 S N -0.910 114.828 115.700 0.063 0.000 2.561 68 S HA -0.036 4.434 4.470 0.000 0.000 0.225 68 S C 1.590 176.308 174.600 0.196 0.000 0.977 68 S CA 0.490 58.908 58.200 0.364 0.000 0.926 68 S CB -0.138 63.273 63.200 0.352 0.000 0.769 68 S HN 0.559 nan 8.310 nan 0.000 0.533 69 Q N -0.457 119.308 119.800 -0.058 0.000 2.423 69 Q HA 0.261 4.601 4.340 0.000 0.000 0.231 69 Q C -0.093 175.735 176.000 -0.285 0.000 0.894 69 Q CA 0.134 55.877 55.803 -0.099 0.000 0.938 69 Q CB 0.528 29.270 28.738 0.006 0.000 1.079 69 Q HN 0.497 nan 8.270 nan 0.000 0.552 70 C N 3.216 122.343 119.300 -0.288 0.000 2.345 70 C HA 0.259 4.719 4.460 0.000 0.000 0.349 70 C C -0.416 174.454 174.990 -0.200 0.000 1.130 70 C CA -0.585 58.395 59.018 -0.064 0.000 1.574 70 C CB -1.648 26.038 27.740 -0.090 0.000 2.108 70 C HN 0.269 nan 8.230 nan 0.000 0.516 71 H N 2.008 121.198 119.070 0.200 0.000 2.727 71 H HA 0.499 5.055 4.556 -0.000 0.000 0.330 71 H C -0.643 174.540 175.328 -0.241 0.000 0.986 71 H CA -0.214 55.844 56.048 0.017 0.000 1.251 71 H CB 1.324 31.136 29.762 0.083 0.000 1.493 71 H HN 0.809 nan 8.280 nan 0.000 0.515 72 H N 2.722 121.609 119.070 -0.306 0.000 3.085 72 H HA 0.217 4.773 4.556 -0.000 0.000 0.356 72 H C -2.161 173.028 175.328 -0.232 0.000 1.178 72 H CA -1.443 54.305 56.048 -0.499 0.000 1.214 72 H CB 2.187 31.319 29.762 -1.051 0.000 1.881 72 H HN 0.225 nan 8.280 nan 0.000 0.538 73 P HA -0.154 nan 4.420 nan 0.000 0.218 73 P C -0.087 177.150 177.300 -0.105 0.000 1.152 73 P CA 1.723 64.638 63.100 -0.308 0.000 0.857 73 P CB 0.157 31.619 31.700 -0.397 0.000 0.787 74 N N -1.577 117.161 118.700 0.064 0.000 2.276 74 N HA 0.101 4.841 4.740 0.000 0.000 0.212 74 N C -0.363 175.203 175.510 0.093 0.000 1.127 74 N CA -0.142 52.981 53.050 0.122 0.000 0.834 74 N CB 0.242 38.826 38.487 0.161 0.000 1.014 74 N HN 0.055 nan 8.380 nan 0.000 0.491 75 I N 1.351 121.967 120.570 0.076 0.000 2.436 75 I HA 0.227 4.397 4.170 0.000 0.000 0.289 75 I C 0.252 176.405 176.117 0.060 0.000 1.010 75 I CA -0.927 60.409 61.300 0.060 0.000 1.098 75 I CB 1.651 39.671 38.000 0.033 0.000 1.266 75 I HN -0.259 nan 8.210 nan 0.000 0.434 76 V N 5.185 125.139 119.914 0.067 0.000 2.584 76 V HA -0.087 4.033 4.120 0.000 0.000 0.303 76 V C 1.026 177.131 176.094 0.018 0.000 1.035 76 V CA 0.375 62.693 62.300 0.029 0.000 1.172 76 V CB 0.344 32.186 31.823 0.032 0.000 0.896 76 V HN 0.815 nan 8.190 nan 0.000 0.486 77 S N 5.346 120.999 115.700 -0.078 0.000 2.481 77 S HA 0.137 4.607 4.470 0.000 0.000 0.282 77 S C -0.407 173.966 174.600 -0.378 0.000 1.243 77 S CA -0.065 58.035 58.200 -0.166 0.000 1.078 77 S CB -0.322 62.746 63.200 -0.220 0.000 0.916 77 S HN 0.612 nan 8.310 nan 0.000 0.495 78 Y N 4.641 124.810 120.300 -0.218 0.000 2.316 78 Y HA 0.343 4.893 4.550 -0.000 0.000 0.331 78 Y C -0.060 175.691 175.900 -0.248 0.000 1.083 78 Y CA -0.167 57.799 58.100 -0.223 0.000 1.206 78 Y CB 0.364 38.854 38.460 0.050 0.000 1.195 78 Y HN 0.636 nan 8.280 nan 0.000 0.497 79 Y N 2.521 122.241 120.300 -0.968 0.000 2.333 79 Y HA 0.269 4.819 4.550 -0.000 0.000 0.287 79 Y C 1.156 176.473 175.900 -0.972 0.000 1.149 79 Y CA 0.577 58.038 58.100 -1.064 0.000 1.193 79 Y CB -0.162 37.338 38.460 -1.600 0.000 1.175 79 Y HN 0.606 nan 8.280 nan 0.000 0.518 80 T N -0.981 113.102 114.554 -0.785 0.000 2.693 80 T HA 0.596 4.946 4.350 0.000 0.000 0.304 80 T C -1.711 172.961 174.700 -0.047 0.000 1.471 80 T CA -0.307 61.616 62.100 -0.295 0.000 0.993 80 T CB 1.030 69.996 68.868 0.163 0.000 1.554 80 T HN 0.192 nan 8.240 nan 0.000 0.496 81 S N 1.055 116.902 115.700 0.245 0.000 2.556 81 S HA 0.925 5.395 4.470 0.000 0.000 0.271 81 S C -1.416 173.355 174.600 0.284 0.000 1.135 81 S CA -0.856 57.452 58.200 0.181 0.000 0.858 81 S CB 1.592 64.928 63.200 0.227 0.000 1.114 81 S HN 1.132 nan 8.310 nan 0.000 0.468 82 F N -1.557 118.452 119.950 0.099 0.000 2.693 82 F HA 0.762 5.289 4.527 0.000 0.000 0.309 82 F C -1.601 174.191 175.800 -0.013 0.000 1.129 82 F CA -1.456 56.566 58.000 0.037 0.000 0.948 82 F CB 0.634 39.641 39.000 0.011 0.000 1.315 82 F HN 0.447 nan 8.300 nan 0.000 0.447 83 V N 2.240 122.237 119.914 0.138 0.000 2.465 83 V HA 0.543 4.663 4.120 0.000 0.000 0.279 83 V C -0.380 175.679 176.094 -0.059 0.000 1.045 83 V CA -0.735 61.568 62.300 0.005 0.000 0.938 83 V CB 1.187 33.025 31.823 0.026 0.000 0.986 83 V HN 0.673 nan 8.190 nan 0.000 0.467 84 V N 6.045 125.808 119.914 -0.250 0.000 2.304 84 V HA 0.429 4.549 4.120 0.000 0.000 0.278 84 V C 0.516 176.521 176.094 -0.148 0.000 1.018 84 V CA -0.572 61.526 62.300 -0.336 0.000 0.814 84 V CB 0.199 31.473 31.823 -0.916 0.000 1.021 84 V HN 0.997 nan 8.190 nan 0.000 0.440 85 K N 2.591 122.946 120.400 -0.076 0.000 4.289 85 K HA -0.262 4.058 4.320 0.000 0.000 0.230 85 K C 0.652 177.251 176.600 -0.002 0.000 0.717 85 K CA 2.099 58.372 56.287 -0.023 0.000 0.703 85 K CB -0.789 31.709 32.500 -0.004 0.000 0.779 85 K HN 0.895 nan 8.250 nan 0.000 0.801 86 D N 1.999 122.411 120.400 0.020 0.000 2.501 86 D HA 0.079 4.719 4.640 0.000 0.000 0.226 86 D C -0.311 176.019 176.300 0.050 0.000 1.198 86 D CA 0.117 54.135 54.000 0.031 0.000 0.830 86 D CB -0.056 40.764 40.800 0.033 0.000 1.014 86 D HN 0.542 nan 8.370 nan 0.000 0.496 87 E N -0.492 119.744 120.200 0.060 0.000 2.383 87 E HA 0.456 4.806 4.350 0.000 0.000 0.275 87 E C -1.453 175.212 176.600 0.109 0.000 0.918 87 E CA -1.280 55.185 56.400 0.109 0.000 0.764 87 E CB 1.880 31.694 29.700 0.190 0.000 1.252 87 E HN -0.013 nan 8.360 nan 0.000 0.449 88 L N 2.001 123.299 121.223 0.124 0.000 2.275 88 L HA 0.468 4.808 4.340 0.000 0.000 0.288 88 L C -1.568 175.414 176.870 0.187 0.000 1.046 88 L CA -0.266 54.630 54.840 0.094 0.000 0.805 88 L CB 0.391 42.478 42.059 0.047 0.000 1.193 88 L HN 0.554 nan 8.230 nan 0.000 0.426 89 W N 6.815 127.920 121.300 -0.325 0.000 2.316 89 W HA 0.477 5.137 4.660 0.000 0.000 0.308 89 W C -0.855 175.408 176.519 -0.427 0.000 1.106 89 W CA -0.830 56.242 57.345 -0.455 0.000 1.262 89 W CB 0.884 29.861 29.460 -0.804 0.000 1.233 89 W HN 0.324 nan 8.180 nan 0.000 0.447 90 L N 5.170 126.335 121.223 -0.097 0.000 2.264 90 L HA 0.349 4.689 4.340 0.000 0.000 0.287 90 L C -0.058 176.755 176.870 -0.094 0.000 1.039 90 L CA -0.908 53.917 54.840 -0.025 0.000 0.829 90 L CB 0.391 42.468 42.059 0.031 0.000 1.211 90 L HN -0.063 nan 8.230 nan 0.000 0.427 91 V N 5.523 125.359 119.914 -0.130 0.000 2.461 91 V HA 0.431 4.551 4.120 0.000 0.000 0.275 91 V C 0.379 176.316 176.094 -0.261 0.000 1.047 91 V CA -0.221 61.973 62.300 -0.177 0.000 0.955 91 V CB 1.107 32.852 31.823 -0.130 0.000 0.988 91 V HN 0.827 nan 8.190 nan 0.000 0.471 92 M N 2.661 122.106 119.600 -0.258 0.000 2.755 92 M HA 0.619 5.099 4.480 0.000 0.000 0.273 92 M C -0.785 175.237 176.300 -0.463 0.000 1.278 92 M CA -1.081 53.919 55.300 -0.499 0.000 0.819 92 M CB 2.119 34.575 32.600 -0.239 0.000 1.694 92 M HN 0.320 nan 8.290 nan 0.000 0.460 93 K N 1.566 121.570 120.400 -0.660 0.000 2.412 93 K HA 0.289 4.609 4.320 0.000 0.000 0.281 93 K C -1.200 175.364 176.600 -0.060 0.000 1.027 93 K CA -0.212 55.950 56.287 -0.209 0.000 0.989 93 K CB 0.549 32.944 32.500 -0.175 0.000 0.935 93 K HN 0.754 nan 8.250 nan 0.000 0.475 94 L N 6.550 127.797 121.223 0.040 0.000 2.313 94 L HA 0.189 4.529 4.340 0.000 0.000 0.282 94 L C -0.648 176.244 176.870 0.036 0.000 1.092 94 L CA -0.393 54.468 54.840 0.036 0.000 0.831 94 L CB 0.393 42.493 42.059 0.067 0.000 1.159 94 L HN 0.582 nan 8.230 nan 0.000 0.442 95 L N 4.208 125.441 121.223 0.018 0.000 2.295 95 L HA 0.277 4.617 4.340 0.000 0.000 0.285 95 L C 1.120 178.001 176.870 0.020 0.000 1.035 95 L CA -0.200 54.652 54.840 0.020 0.000 0.806 95 L CB 1.819 43.885 42.059 0.012 0.000 1.214 95 L HN 0.619 nan 8.230 nan 0.000 0.426 96 S N 1.386 117.099 115.700 0.022 0.000 2.528 96 S HA -0.014 4.456 4.470 0.000 0.000 0.219 96 S C 1.679 176.284 174.600 0.009 0.000 0.985 96 S CA 0.691 58.902 58.200 0.018 0.000 0.914 96 S CB 0.268 63.481 63.200 0.022 0.000 0.776 96 S HN 0.943 nan 8.310 nan 0.000 0.526 97 G N 0.913 109.717 108.800 0.007 0.000 2.813 97 G HA2 0.447 4.407 3.960 0.000 0.000 0.209 97 G HA3 0.447 4.407 3.960 0.000 0.000 0.209 97 G C 0.799 175.696 174.900 -0.004 0.000 1.150 97 G CA 0.244 45.344 45.100 -0.001 0.000 0.785 97 G HN 0.766 nan 8.290 nan 0.000 0.535 98 G N -0.326 108.474 108.800 0.000 0.000 2.693 98 G HA2 0.076 4.036 3.960 0.000 0.000 0.226 98 G HA3 0.076 4.036 3.960 0.000 0.000 0.226 98 G C 0.243 175.146 174.900 0.005 0.000 1.354 98 G CA 0.222 45.322 45.100 0.000 0.000 0.873 98 G HN 1.488 nan 8.290 nan 0.000 0.562 99 S N -1.669 114.035 115.700 0.006 0.000 2.722 99 S HA 0.652 5.122 4.470 0.000 0.000 0.292 99 S C 1.342 175.947 174.600 0.009 0.000 1.135 99 S CA 0.186 58.393 58.200 0.012 0.000 1.003 99 S CB 1.833 65.042 63.200 0.015 0.000 1.067 99 S HN 1.567 nan 8.310 nan 0.000 0.546 100 V N 1.156 121.078 119.914 0.013 0.000 2.626 100 V HA -0.092 4.028 4.120 0.000 0.000 0.252 100 V C 2.279 178.378 176.094 0.010 0.000 1.067 100 V CA 1.535 63.843 62.300 0.012 0.000 1.081 100 V CB -1.063 30.769 31.823 0.016 0.000 0.686 100 V HN 0.814 nan 8.190 nan 0.000 0.468 101 L N 0.326 121.554 121.223 0.008 0.000 2.131 101 L HA -0.145 4.195 4.340 0.000 0.000 0.210 101 L C 2.044 178.919 176.870 0.010 0.000 1.092 101 L CA 1.898 56.740 54.840 0.004 0.000 0.759 101 L CB -0.791 41.270 42.059 0.004 0.000 0.903 101 L HN 0.290 nan 8.230 nan 0.000 0.435 102 D N -0.269 120.138 120.400 0.012 0.000 2.117 102 D HA -0.196 4.444 4.640 0.000 0.000 0.197 102 D C 2.287 178.607 176.300 0.034 0.000 0.987 102 D CA 1.876 55.886 54.000 0.017 0.000 0.829 102 D CB -0.084 40.718 40.800 0.003 0.000 0.961 102 D HN 0.439 nan 8.370 nan 0.000 0.460 103 I N 0.670 121.254 120.570 0.022 0.000 2.179 103 I HA -0.223 3.947 4.170 0.000 0.000 0.242 103 I C 2.480 178.645 176.117 0.081 0.000 1.088 103 I CA 0.696 62.020 61.300 0.040 0.000 1.357 103 I CB -0.203 37.809 38.000 0.019 0.000 1.051 103 I HN -0.057 nan 8.210 nan 0.000 0.409 104 I N 0.852 121.448 120.570 0.042 0.000 2.127 104 I HA -0.330 3.840 4.170 0.000 0.000 0.241 104 I C 2.554 178.677 176.117 0.011 0.000 1.075 104 I CA 1.687 63.001 61.300 0.023 0.000 1.334 104 I CB -0.402 37.593 38.000 -0.008 0.000 1.040 104 I HN 0.155 nan 8.210 nan 0.000 0.405 105 K N -0.403 120.004 120.400 0.012 0.000 2.103 105 K HA -0.283 4.037 4.320 0.000 0.000 0.207 105 K C 2.144 178.756 176.600 0.020 0.000 1.048 105 K CA 1.822 58.106 56.287 -0.005 0.000 0.930 105 K CB -0.371 32.133 32.500 0.008 0.000 0.716 105 K HN 0.375 nan 8.250 nan 0.000 0.444 106 H N 0.513 119.569 119.070 -0.024 0.000 2.353 106 H HA -0.032 4.524 4.556 0.000 0.000 0.300 106 H C 1.684 177.008 175.328 -0.005 0.000 1.090 106 H CA 1.716 57.757 56.048 -0.012 0.000 1.327 106 H CB 0.075 29.834 29.762 -0.004 0.000 1.383 106 H HN 0.103 nan 8.280 nan 0.000 0.508 107 I N -0.756 119.822 120.570 0.014 0.000 2.406 107 I HA -0.157 4.013 4.170 0.000 0.000 0.249 107 I C 2.148 178.252 176.117 -0.021 0.000 1.122 107 I CA 0.530 61.825 61.300 -0.009 0.000 1.431 107 I CB 0.014 38.063 38.000 0.081 0.000 1.087 107 I HN 0.145 nan 8.210 nan 0.000 0.424 108 V N 1.173 121.033 119.914 -0.090 0.000 2.490 108 V HA -0.249 3.871 4.120 0.000 0.000 0.250 108 V C 2.665 178.622 176.094 -0.228 0.000 1.061 108 V CA 1.941 64.053 62.300 -0.313 0.000 1.064 108 V CB -0.854 30.743 31.823 -0.377 0.000 0.670 108 V HN 0.483 nan 8.190 nan 0.000 0.461 109 A N -0.714 122.021 122.820 -0.141 0.000 1.968 109 A HA -0.131 4.189 4.320 0.000 0.000 0.217 109 A C 2.243 179.776 177.584 -0.085 0.000 1.169 109 A CA 1.229 53.203 52.037 -0.105 0.000 0.638 109 A CB -0.296 18.647 19.000 -0.095 0.000 0.812 109 A HN 0.490 nan 8.150 nan 0.000 0.446 110 K N -1.413 118.920 120.400 -0.112 0.000 2.432 110 K HA 0.105 4.425 4.320 0.000 0.000 0.196 110 K C 1.051 177.654 176.600 0.004 0.000 1.038 110 K CA 0.559 56.794 56.287 -0.086 0.000 0.986 110 K CB -0.109 32.300 32.500 -0.152 0.000 0.782 110 K HN 0.665 nan 8.250 nan 0.000 0.485 111 G N 2.098 110.955 108.800 0.096 0.000 2.147 111 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 111 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 111 G C 0.042 175.007 174.900 0.110 0.000 1.005 111 G CA 0.225 45.434 45.100 0.181 0.000 0.713 111 G HN 0.450 nan 8.290 nan 0.000 0.515 112 E N 0.158 120.433 120.200 0.124 0.000 2.423 112 E HA 0.134 4.484 4.350 0.000 0.000 0.198 112 E C 1.576 178.219 176.600 0.071 0.000 1.038 112 E CA 0.072 56.500 56.400 0.047 0.000 1.011 112 E CB 0.005 29.723 29.700 0.030 0.000 1.118 112 E HN 0.843 nan 8.360 nan 0.000 0.451 113 H N -0.979 118.089 119.070 -0.002 0.000 2.729 113 H HA 0.225 4.781 4.556 0.000 0.000 0.263 113 H C 1.288 176.630 175.328 0.023 0.000 0.961 113 H CA -0.039 56.016 56.048 0.010 0.000 1.217 113 H CB 0.199 29.960 29.762 -0.002 0.000 1.447 113 H HN -0.042 nan 8.280 nan 0.000 0.496 114 K N 0.960 121.049 120.400 -0.519 0.000 2.147 114 K HA -0.060 4.260 4.320 0.000 0.000 0.205 114 K C 1.824 178.358 176.600 -0.110 0.000 1.049 114 K CA 1.330 57.404 56.287 -0.356 0.000 0.936 114 K CB 0.103 32.391 32.500 -0.355 0.000 0.722 114 K HN 0.093 nan 8.250 nan 0.000 0.446 115 S N -0.186 115.472 115.700 -0.070 0.000 2.605 115 S HA 0.203 4.673 4.470 0.000 0.000 0.217 115 S C -0.036 174.591 174.600 0.045 0.000 0.958 115 S CA 0.324 58.513 58.200 -0.018 0.000 0.919 115 S CB 0.087 63.261 63.200 -0.044 0.000 0.780 115 S HN 0.488 nan 8.310 nan 0.000 0.507 116 G N -0.510 108.355 108.800 0.107 0.000 2.453 116 G HA2 -0.005 3.955 3.960 0.000 0.000 0.665 116 G HA3 -0.005 3.955 3.960 0.000 0.000 0.665 116 G C -0.079 174.925 174.900 0.174 0.000 1.411 116 G CA -0.458 44.793 45.100 0.251 0.000 0.889 116 G HN 0.131 nan 8.290 nan 0.000 0.651 117 V N 1.143 121.175 119.914 0.197 0.000 2.391 117 V HA 0.368 4.488 4.120 0.000 0.000 0.237 117 V C 1.351 177.514 176.094 0.116 0.000 1.046 117 V CA 1.141 63.521 62.300 0.134 0.000 1.053 117 V CB -0.500 31.380 31.823 0.095 0.000 0.704 117 V HN 0.598 nan 8.190 nan 0.000 0.475 118 L N 1.523 122.824 121.223 0.129 0.000 2.329 118 L HA 0.460 4.800 4.340 0.000 0.000 0.279 118 L C -0.644 176.307 176.870 0.136 0.000 1.014 118 L CA -0.893 54.004 54.840 0.095 0.000 0.814 118 L CB 1.521 43.614 42.059 0.056 0.000 1.257 118 L HN 0.396 nan 8.230 nan 0.000 0.424 119 D N 0.206 120.638 120.400 0.053 0.000 2.360 119 D HA 0.027 4.667 4.640 0.000 0.000 0.242 119 D C 0.665 176.974 176.300 0.015 0.000 1.184 119 D CA -0.430 53.571 54.000 0.002 0.000 0.930 119 D CB 0.811 41.577 40.800 -0.057 0.000 1.161 119 D HN 0.521 nan 8.370 nan 0.000 0.447 120 E N -0.245 119.946 120.200 -0.016 0.000 2.118 120 E HA -0.226 4.124 4.350 0.000 0.000 0.195 120 E C 2.014 178.562 176.600 -0.087 0.000 0.992 120 E CA 1.603 57.999 56.400 -0.008 0.000 0.804 120 E CB -0.141 29.602 29.700 0.071 0.000 0.741 120 E HN 0.623 nan 8.360 nan 0.000 0.458 121 S N 0.539 116.181 115.700 -0.098 0.000 2.356 121 S HA -0.171 4.299 4.470 0.000 0.000 0.223 121 S C 2.169 176.725 174.600 -0.072 0.000 1.032 121 S CA 1.661 59.791 58.200 -0.117 0.000 1.005 121 S CB -0.724 62.428 63.200 -0.080 0.000 0.867 121 S HN 0.119 nan 8.310 nan 0.000 0.449 122 T N 2.977 117.512 114.554 -0.032 0.000 2.708 122 T HA 0.094 4.444 4.350 0.000 0.000 0.266 122 T C 1.808 176.522 174.700 0.025 0.000 1.037 122 T CA 1.550 63.649 62.100 -0.001 0.000 1.146 122 T CB -0.548 68.325 68.868 0.009 0.000 0.865 122 T HN 0.396 nan 8.240 nan 0.000 0.435 123 I N 1.530 122.117 120.570 0.029 0.000 2.163 123 I HA -0.208 3.962 4.170 0.000 0.000 0.243 123 I C 2.998 179.228 176.117 0.189 0.000 1.085 123 I CA 1.229 62.580 61.300 0.084 0.000 1.347 123 I CB -0.579 37.422 38.000 0.003 0.000 1.044 123 I HN 0.203 nan 8.210 nan 0.000 0.408 124 A N 0.491 123.353 122.820 0.070 0.000 1.940 124 A HA -0.218 4.102 4.320 0.000 0.000 0.219 124 A C 2.377 180.068 177.584 0.178 0.000 1.176 124 A CA 2.550 54.577 52.037 -0.016 0.000 0.631 124 A CB -1.110 17.512 19.000 -0.631 0.000 0.814 124 A HN 0.429 nan 8.150 nan 0.000 0.446 125 T N 0.214 114.814 114.554 0.076 0.000 2.737 125 T HA -0.074 4.276 4.350 0.000 0.000 0.265 125 T C 1.817 176.585 174.700 0.113 0.000 1.038 125 T CA 1.546 63.693 62.100 0.079 0.000 1.144 125 T CB -0.381 68.507 68.868 0.033 0.000 0.866 125 T HN 0.437 nan 8.240 nan 0.000 0.434 126 I N 0.656 121.299 120.570 0.122 0.000 2.202 126 I HA -0.070 4.100 4.170 0.000 0.000 0.242 126 I C 2.248 178.475 176.117 0.182 0.000 1.091 126 I CA 1.166 62.538 61.300 0.120 0.000 1.368 126 I CB -0.330 37.725 38.000 0.091 0.000 1.058 126 I HN 0.157 nan 8.210 nan 0.000 0.410 127 L N 0.632 122.031 121.223 0.292 0.000 2.217 127 L HA -0.125 4.215 4.340 0.000 0.000 0.211 127 L C 2.721 179.836 176.870 0.407 0.000 1.107 127 L CA 0.880 55.993 54.840 0.455 0.000 0.783 127 L CB -0.563 41.840 42.059 0.572 0.000 0.919 127 L HN 0.348 nan 8.230 nan 0.000 0.442 128 R N -0.035 120.619 120.500 0.257 0.000 2.115 128 R HA -0.121 4.219 4.340 0.000 0.000 0.230 128 R C 1.786 178.069 176.300 -0.029 0.000 1.111 128 R CA 1.035 57.102 56.100 -0.056 0.000 0.976 128 R CB -0.499 29.805 30.300 0.008 0.000 0.870 128 R HN 0.194 nan 8.270 nan 0.000 0.445 129 E N 0.935 121.167 120.200 0.052 0.000 2.106 129 E HA -0.077 4.273 4.350 0.000 0.000 0.192 129 E C 2.184 178.806 176.600 0.037 0.000 0.984 129 E CA 1.345 57.769 56.400 0.041 0.000 0.806 129 E CB -0.239 29.493 29.700 0.053 0.000 0.750 129 E HN 0.263 nan 8.360 nan 0.000 0.458 130 V N 1.522 121.487 119.914 0.085 0.000 2.343 130 V HA -0.235 3.885 4.120 0.000 0.000 0.247 130 V C 2.430 178.504 176.094 -0.034 0.000 1.051 130 V CA 1.187 63.539 62.300 0.086 0.000 1.036 130 V CB -0.466 31.510 31.823 0.255 0.000 0.654 130 V HN 0.165 nan 8.190 nan 0.000 0.451 131 L N 0.019 121.174 121.223 -0.115 0.000 2.079 131 L HA -0.131 4.209 4.340 0.000 0.000 0.210 131 L C 2.578 179.305 176.870 -0.239 0.000 1.081 131 L CA 1.759 56.402 54.840 -0.328 0.000 0.752 131 L CB -1.116 40.652 42.059 -0.486 0.000 0.896 131 L HN 0.378 nan 8.230 nan 0.000 0.433 132 E N -0.847 119.263 120.200 -0.149 0.000 2.110 132 E HA -0.141 4.209 4.350 0.000 0.000 0.193 132 E C 2.115 178.602 176.600 -0.189 0.000 0.988 132 E CA 1.171 57.511 56.400 -0.100 0.000 0.804 132 E CB -0.379 29.335 29.700 0.023 0.000 0.745 132 E HN 0.559 nan 8.360 nan 0.000 0.458 133 G N 1.363 110.069 108.800 -0.157 0.000 2.404 133 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 133 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 133 G C 1.735 176.463 174.900 -0.286 0.000 1.174 133 G CA 0.331 45.301 45.100 -0.216 0.000 0.780 133 G HN 0.134 nan 8.290 nan 0.000 0.537 134 L N 0.048 121.085 121.223 -0.311 0.000 2.156 134 L HA 0.015 4.355 4.340 0.000 0.000 0.208 134 L C 2.725 179.156 176.870 -0.731 0.000 1.095 134 L CA 1.035 55.555 54.840 -0.534 0.000 0.770 134 L CB -0.322 41.485 42.059 -0.420 0.000 0.914 134 L HN 0.318 nan 8.230 nan 0.000 0.439 135 E N -0.019 119.930 120.200 -0.418 0.000 2.085 135 E HA -0.295 4.055 4.350 0.000 0.000 0.194 135 E C 2.183 178.609 176.600 -0.290 0.000 0.994 135 E CA 1.607 57.830 56.400 -0.295 0.000 0.801 135 E CB -0.156 29.430 29.700 -0.190 0.000 0.743 135 E HN 0.462 nan 8.360 nan 0.000 0.453 136 Y N 1.251 121.278 120.300 -0.455 0.000 2.128 136 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 136 Y C 2.043 177.723 175.900 -0.366 0.000 1.154 136 Y CA 1.738 59.569 58.100 -0.447 0.000 1.149 136 Y CB -0.348 37.651 38.460 -0.769 0.000 0.976 136 Y HN 0.009 nan 8.280 nan 0.000 0.505 137 L N -0.697 120.260 121.223 -0.443 0.000 2.017 137 L HA -0.280 4.060 4.340 0.000 0.000 0.208 137 L C 2.431 179.124 176.870 -0.295 0.000 1.073 137 L CA 2.004 56.568 54.840 -0.460 0.000 0.745 137 L CB -0.850 40.980 42.059 -0.382 0.000 0.894 137 L HN 0.394 nan 8.230 nan 0.000 0.432 138 H N -0.533 118.378 119.070 -0.265 0.000 2.389 138 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 138 H C 2.057 177.157 175.328 -0.381 0.000 1.081 138 H CA 0.482 56.343 56.048 -0.311 0.000 1.345 138 H CB 0.183 29.690 29.762 -0.425 0.000 1.393 138 H HN 0.124 nan 8.280 nan 0.000 0.520 139 K N 0.818 121.062 120.400 -0.258 0.000 2.209 139 K HA -0.069 4.251 4.320 0.000 0.000 0.204 139 K C 1.018 177.465 176.600 -0.255 0.000 1.048 139 K CA 0.659 56.792 56.287 -0.256 0.000 0.940 139 K CB -0.155 32.205 32.500 -0.234 0.000 0.729 139 K HN 0.291 nan 8.250 nan 0.000 0.451 140 N N 0.066 118.563 118.700 -0.338 0.000 2.370 140 N HA 0.035 4.775 4.740 0.000 0.000 0.198 140 N C 0.485 175.899 175.510 -0.160 0.000 1.156 140 N CA 0.708 53.583 53.050 -0.292 0.000 0.839 140 N CB 0.498 38.709 38.487 -0.460 0.000 0.989 140 N HN 0.352 nan 8.380 nan 0.000 0.468 141 G N 0.188 108.915 108.800 -0.122 0.000 2.176 141 G HA2 -0.250 3.710 3.960 0.000 0.000 0.252 141 G HA3 -0.250 3.710 3.960 0.000 0.000 0.252 141 G C -0.215 174.704 174.900 0.031 0.000 1.024 141 G CA 0.018 45.093 45.100 -0.041 0.000 0.755 141 G HN 0.218 nan 8.290 nan 0.000 0.507 142 Q N -0.840 118.995 119.800 0.058 0.000 2.297 142 Q HA 0.791 5.131 4.340 0.000 0.000 0.268 142 Q C 0.282 176.470 176.000 0.314 0.000 1.045 142 Q CA -0.591 55.324 55.803 0.187 0.000 0.861 142 Q CB 1.988 30.842 28.738 0.192 0.000 1.344 142 Q HN 0.457 nan 8.270 nan 0.000 0.452 143 I N 0.814 121.613 120.570 0.383 0.000 2.498 143 I HA 0.188 4.358 4.170 0.000 0.000 0.290 143 I C 1.270 177.674 176.117 0.479 0.000 1.032 143 I CA -0.652 60.908 61.300 0.435 0.000 1.073 143 I CB 1.900 40.119 38.000 0.364 0.000 1.251 143 I HN 0.664 nan 8.210 nan 0.000 0.426 144 H N 6.224 125.539 119.070 0.409 0.000 2.326 144 H HA -0.009 4.547 4.556 0.000 0.000 0.301 144 H C 1.043 176.539 175.328 0.279 0.000 1.081 144 H CA 2.192 58.475 56.048 0.392 0.000 1.334 144 H CB 0.446 30.383 29.762 0.291 0.000 1.385 144 H HN 0.660 nan 8.280 nan 0.000 0.504 145 R N -1.026 119.696 120.500 0.369 0.000 3.749 145 R HA -0.187 4.153 4.340 0.000 0.000 0.476 145 R C -0.308 176.123 176.300 0.219 0.000 0.814 145 R CA 1.391 57.623 56.100 0.220 0.000 1.494 145 R CB -1.396 28.994 30.300 0.150 0.000 2.164 145 R HN 0.334 nan 8.270 nan 0.000 0.473 146 D N 0.389 121.042 120.400 0.422 0.000 2.952 146 D HA 0.138 4.778 4.640 0.000 0.000 0.373 146 D C -0.897 175.642 176.300 0.397 0.000 1.360 146 D CA -0.158 54.046 54.000 0.339 0.000 0.788 146 D CB 1.054 41.974 40.800 0.201 0.000 1.192 146 D HN 0.103 nan 8.370 nan 0.000 0.462 147 V N 1.809 121.890 119.914 0.280 0.000 2.521 147 V HA 0.514 4.634 4.120 0.000 0.000 0.286 147 V C -0.508 175.640 176.094 0.090 0.000 1.034 147 V CA 0.401 62.739 62.300 0.064 0.000 1.045 147 V CB 0.169 32.011 31.823 0.031 0.000 0.974 147 V HN 0.333 nan 8.190 nan 0.000 0.480 148 K N 4.550 124.983 120.400 0.055 0.000 2.642 148 K HA 0.655 4.975 4.320 0.000 0.000 0.290 148 K C 0.381 176.995 176.600 0.024 0.000 1.006 148 K CA -0.352 55.960 56.287 0.041 0.000 0.869 148 K CB 1.074 33.608 32.500 0.058 0.000 1.499 148 K HN 0.591 nan 8.250 nan 0.000 0.403 149 A N 1.045 123.869 122.820 0.007 0.000 1.940 149 A HA -0.088 4.232 4.320 0.000 0.000 0.219 149 A C 2.001 179.595 177.584 0.017 0.000 1.176 149 A CA 2.307 54.347 52.037 0.005 0.000 0.631 149 A CB -1.382 17.614 19.000 -0.008 0.000 0.814 149 A HN 0.893 nan 8.150 nan 0.000 0.446 150 G N -0.715 108.099 108.800 0.023 0.000 2.470 150 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 150 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 150 G C 1.030 175.956 174.900 0.044 0.000 1.121 150 G CA 0.956 46.074 45.100 0.030 0.000 0.766 150 G HN 0.534 nan 8.290 nan 0.000 0.553 151 N N 0.012 118.746 118.700 0.056 0.000 2.214 151 N HA 0.203 4.943 4.740 0.000 0.000 0.214 151 N C -0.173 175.368 175.510 0.051 0.000 1.132 151 N CA -0.056 53.041 53.050 0.078 0.000 0.856 151 N CB 0.667 39.239 38.487 0.143 0.000 1.020 151 N HN 0.258 nan 8.380 nan 0.000 0.509 152 I N 1.622 122.212 120.570 0.035 0.000 2.337 152 I HA 0.242 4.412 4.170 0.000 0.000 0.285 152 I C -0.142 175.993 176.117 0.030 0.000 1.041 152 I CA -0.368 60.950 61.300 0.030 0.000 1.199 152 I CB 0.887 38.905 38.000 0.030 0.000 1.370 152 I HN -0.267 nan 8.210 nan 0.000 0.470 153 L N 6.654 127.896 121.223 0.032 0.000 2.379 153 L HA 0.548 4.888 4.340 0.000 0.000 0.269 153 L C -0.346 176.537 176.870 0.021 0.000 1.084 153 L CA -0.633 54.221 54.840 0.024 0.000 0.802 153 L CB 1.358 43.431 42.059 0.024 0.000 1.175 153 L HN 0.434 nan 8.230 nan 0.000 0.448 154 L N 1.213 122.446 121.223 0.016 0.000 2.346 154 L HA 0.633 4.973 4.340 0.000 0.000 0.274 154 L C 0.438 177.315 176.870 0.012 0.000 1.007 154 L CA -0.628 54.220 54.840 0.013 0.000 0.818 154 L CB 1.698 43.763 42.059 0.009 0.000 1.284 154 L HN 0.593 nan 8.230 nan 0.000 0.424 155 G N 0.085 108.892 108.800 0.012 0.000 2.451 155 G HA2 0.245 4.205 3.960 0.000 0.000 0.303 155 G HA3 0.245 4.205 3.960 0.000 0.000 0.303 155 G C 0.417 175.323 174.900 0.010 0.000 1.166 155 G CA -0.222 44.886 45.100 0.013 0.000 0.884 155 G HN 0.769 nan 8.290 nan 0.000 0.514 156 E N 0.059 120.267 120.200 0.013 0.000 2.085 156 E HA -0.192 4.158 4.350 0.000 0.000 0.194 156 E C 2.076 178.681 176.600 0.007 0.000 0.994 156 E CA 1.919 58.325 56.400 0.010 0.000 0.801 156 E CB 0.096 29.805 29.700 0.015 0.000 0.743 156 E HN 0.612 nan 8.360 nan 0.000 0.453 157 D N -1.585 118.820 120.400 0.009 0.000 2.348 157 D HA -0.041 4.599 4.640 0.000 0.000 0.216 157 D C 1.232 177.534 176.300 0.004 0.000 0.970 157 D CA 1.073 55.077 54.000 0.006 0.000 0.889 157 D CB -0.016 40.788 40.800 0.007 0.000 0.912 157 D HN 0.331 nan 8.370 nan 0.000 0.524 158 G N 0.207 109.010 108.800 0.005 0.000 2.163 158 G HA2 -0.230 3.730 3.960 0.000 0.000 0.213 158 G HA3 -0.230 3.730 3.960 0.000 0.000 0.213 158 G C 0.235 175.140 174.900 0.008 0.000 0.991 158 G CA 0.228 45.331 45.100 0.005 0.000 0.653 158 G HN 0.759 nan 8.290 nan 0.000 0.518 159 S N -0.583 115.121 115.700 0.007 0.000 2.576 159 S HA 0.619 5.089 4.470 0.000 0.000 0.276 159 S C 0.173 174.781 174.600 0.013 0.000 1.339 159 S CA -0.128 58.076 58.200 0.007 0.000 1.039 159 S CB 2.384 65.585 63.200 0.002 0.000 0.902 159 S HN 1.065 nan 8.310 nan 0.000 0.516 160 V N 3.714 123.639 119.914 0.018 0.000 2.384 160 V HA 0.442 4.562 4.120 0.000 0.000 0.287 160 V C -0.237 175.875 176.094 0.029 0.000 1.020 160 V CA -0.505 61.812 62.300 0.028 0.000 0.850 160 V CB 0.928 32.775 31.823 0.040 0.000 0.987 160 V HN 0.961 nan 8.190 nan 0.000 0.436 161 Q N 4.417 124.235 119.800 0.030 0.000 2.347 161 Q HA 0.602 4.942 4.340 0.000 0.000 0.271 161 Q C -1.095 174.929 176.000 0.039 0.000 1.064 161 Q CA -0.720 55.103 55.803 0.033 0.000 0.800 161 Q CB 3.164 31.918 28.738 0.026 0.000 1.304 161 Q HN 0.641 nan 8.270 nan 0.000 0.438 162 I N 1.876 122.470 120.570 0.040 0.000 2.471 162 I HA 0.352 4.522 4.170 0.000 0.000 0.286 162 I C 0.212 176.400 176.117 0.118 0.000 1.079 162 I CA -0.197 61.126 61.300 0.038 0.000 1.398 162 I CB 0.812 38.795 38.000 -0.029 0.000 1.403 162 I HN 0.588 nan 8.210 nan 0.000 0.530 163 A N 4.018 126.925 122.820 0.146 0.000 2.281 163 A HA 0.524 4.844 4.320 0.000 0.000 0.329 163 A C 0.308 178.080 177.584 0.314 0.000 1.122 163 A CA -0.328 51.817 52.037 0.180 0.000 0.850 163 A CB 0.664 19.727 19.000 0.105 0.000 1.207 163 A HN 0.841 nan 8.150 nan 0.000 0.495 164 D N -1.871 118.653 120.400 0.206 0.000 3.090 164 D HA -0.168 4.472 4.640 0.000 0.000 0.215 164 D C -0.220 176.085 176.300 0.008 0.000 1.140 164 D CA 1.391 55.461 54.000 0.117 0.000 0.937 164 D CB -1.850 39.016 40.800 0.110 0.000 1.108 164 D HN 0.530 nan 8.370 nan 0.000 0.420 165 F N 0.934 120.859 119.950 -0.041 0.000 2.607 165 F HA 0.349 4.876 4.527 -0.000 0.000 0.374 165 F C 1.601 177.305 175.800 -0.161 0.000 1.104 165 F CA 1.919 59.803 58.000 -0.193 0.000 1.296 165 F CB 0.319 39.336 39.000 0.029 0.000 1.085 165 F HN 0.303 nan 8.300 nan 0.000 0.584 166 G N 3.957 112.067 108.800 -1.149 0.000 2.603 166 G HA2 -0.268 3.692 3.960 0.000 0.000 0.245 166 G HA3 -0.268 3.692 3.960 0.000 0.000 0.245 166 G C 0.549 175.207 174.900 -0.404 0.000 1.195 166 G CA -0.208 44.337 45.100 -0.925 0.000 0.953 166 G HN 0.941 nan 8.290 nan 0.000 0.566 167 V N 0.924 120.661 119.914 -0.295 0.000 2.250 167 V HA -0.191 3.929 4.120 0.000 0.000 0.250 167 V C 3.134 179.229 176.094 0.002 0.000 1.060 167 V CA 3.671 65.907 62.300 -0.106 0.000 1.030 167 V CB -0.998 30.765 31.823 -0.101 0.000 0.643 167 V HN 1.112 nan 8.190 nan 0.000 0.445 168 S N -0.569 115.099 115.700 -0.053 0.000 2.368 168 S HA -0.159 4.311 4.470 0.000 0.000 0.225 168 S C 2.098 176.685 174.600 -0.021 0.000 1.030 168 S CA 1.594 59.781 58.200 -0.023 0.000 0.999 168 S CB -0.346 62.841 63.200 -0.021 0.000 0.844 168 S HN 0.627 nan 8.310 nan 0.000 0.459 169 A N 0.522 123.300 122.820 -0.070 0.000 1.898 169 A HA 0.022 4.342 4.320 0.000 0.000 0.216 169 A C 1.986 179.568 177.584 -0.004 0.000 1.181 169 A CA 1.465 53.458 52.037 -0.074 0.000 0.620 169 A CB -1.087 17.755 19.000 -0.263 0.000 0.819 169 A HN 0.702 nan 8.150 nan 0.000 0.442 170 F N 0.568 120.438 119.950 -0.133 0.000 2.069 170 F HA -0.190 4.337 4.527 0.000 0.000 0.298 170 F C 1.863 177.632 175.800 -0.052 0.000 1.113 170 F CA 1.992 59.940 58.000 -0.087 0.000 1.214 170 F CB -0.140 38.790 39.000 -0.117 0.000 0.978 170 F HN 0.142 nan 8.300 nan 0.000 0.474 171 L N -0.205 120.956 121.223 -0.102 0.000 2.217 171 L HA -0.071 4.269 4.340 0.000 0.000 0.211 171 L C 2.645 179.425 176.870 -0.150 0.000 1.107 171 L CA 0.788 55.519 54.840 -0.182 0.000 0.783 171 L CB -0.883 41.162 42.059 -0.023 0.000 0.919 171 L HN 0.263 nan 8.230 nan 0.000 0.442 172 A N -0.309 122.456 122.820 -0.091 0.000 2.066 172 A HA -0.102 4.218 4.320 0.000 0.000 0.218 172 A C 2.022 179.560 177.584 -0.076 0.000 1.157 172 A CA 1.642 53.644 52.037 -0.059 0.000 0.670 172 A CB -0.539 18.452 19.000 -0.015 0.000 0.804 172 A HN 0.453 nan 8.150 nan 0.000 0.453 173 T N -4.674 109.810 114.554 -0.118 0.000 3.176 173 T HA 0.487 4.837 4.350 0.000 0.000 0.263 173 T C 1.203 175.799 174.700 -0.174 0.000 1.021 173 T CA 0.934 62.963 62.100 -0.118 0.000 0.905 173 T CB 0.158 68.973 68.868 -0.089 0.000 1.057 173 T HN 1.624 nan 8.240 nan 0.000 0.558 174 G N 1.369 110.029 108.800 -0.233 0.000 2.866 174 G HA2 0.242 4.202 3.960 0.000 0.000 0.274 174 G HA3 0.242 4.202 3.960 0.000 0.000 0.274 174 G C 0.664 175.262 174.900 -0.503 0.000 1.413 174 G CA 0.223 45.164 45.100 -0.265 0.000 0.997 174 G HN 1.969 nan 8.290 nan 0.000 0.559 186 F N 1.604 121.560 119.950 0.009 0.000 2.061 186 F HA 0.619 5.146 4.527 0.000 0.000 0.283 186 F C 1.353 177.158 175.800 0.008 0.000 1.218 186 F CA 0.848 58.852 58.000 0.006 0.000 1.123 186 F CB -0.752 nan 39.000 nan 0.000 1.004 186 F HN 0.080 nan 8.300 nan 0.000 0.493 187 V N 1.403 121.320 119.914 0.005 0.000 2.455 187 V HA 0.596 4.716 4.120 0.000 0.000 0.273 187 V C 0.553 176.652 176.094 0.008 0.000 1.045 187 V CA 0.103 62.404 62.300 0.002 0.000 0.976 187 V CB -0.375 31.446 31.823 -0.002 0.000 0.993 187 V HN 1.836 nan 8.190 nan 0.000 0.475 188 G N 4.579 113.383 108.800 0.005 0.000 2.362 188 G HA2 0.012 3.972 3.960 0.000 0.000 0.517 188 G HA3 0.012 3.972 3.960 0.000 0.000 0.517 188 G C -0.514 174.406 174.900 0.033 0.000 1.256 188 G CA -0.410 44.697 45.100 0.012 0.000 1.027 188 G HN 0.697 nan 8.290 nan 0.000 0.491 189 T N 2.307 116.906 114.554 0.075 0.000 2.833 189 T HA 0.571 4.921 4.350 0.000 0.000 0.297 189 T C -1.510 173.354 174.700 0.273 0.000 1.015 189 T CA -0.783 61.414 62.100 0.160 0.000 0.963 189 T CB 2.217 71.160 68.868 0.125 0.000 0.955 189 T HN 0.299 nan 8.240 nan 0.000 0.449 190 P HA -0.151 nan 4.420 nan 0.000 0.217 190 P C 1.282 178.638 177.300 0.094 0.000 1.158 190 P CA 1.148 64.317 63.100 0.114 0.000 0.887 190 P CB -0.033 31.709 31.700 0.070 0.000 0.792 191 C N -3.121 116.232 119.300 0.088 0.000 2.409 191 C HA -0.083 4.377 4.460 0.000 0.000 0.284 191 C C 2.275 177.078 174.990 -0.312 0.000 1.354 191 C CA 0.352 59.241 59.018 -0.216 0.000 1.787 191 C CB -1.902 25.498 27.740 -0.567 0.000 1.900 191 C HN 0.418 nan 8.230 nan 0.000 0.520 192 W N -1.046 120.247 121.300 -0.010 0.000 3.058 192 W HA 0.368 5.028 4.660 -0.000 0.000 0.306 192 W C 0.712 177.224 176.519 -0.012 0.000 1.188 192 W CA -0.398 56.941 57.345 -0.011 0.000 1.651 192 W CB -0.320 29.134 29.460 -0.010 0.000 1.051 192 W HN 0.270 nan 8.180 nan 0.000 0.592 193 M N 1.048 120.757 119.600 0.181 0.000 2.239 193 M HA 0.215 4.695 4.480 0.000 0.000 0.348 193 M C 0.753 177.084 176.300 0.051 0.000 1.239 193 M CA 0.090 55.451 55.300 0.101 0.000 1.114 193 M CB 0.749 33.392 32.600 0.072 0.000 1.641 193 M HN -0.236 nan 8.290 nan 0.000 0.453 194 A N 5.371 128.214 122.820 0.039 0.000 2.445 194 A HA 0.254 4.574 4.320 0.000 0.000 0.242 194 A C -1.717 175.868 177.584 0.002 0.000 1.075 194 A CA -1.270 50.776 52.037 0.015 0.000 0.777 194 A CB -0.370 18.637 19.000 0.011 0.000 1.013 194 A HN 0.626 nan 8.150 nan 0.000 0.493 195 P HA -0.237 nan 4.420 nan 0.000 0.216 195 P C 0.884 178.173 177.300 -0.019 0.000 1.157 195 P CA 2.065 65.154 63.100 -0.018 0.000 0.880 195 P CB 0.041 31.726 31.700 -0.025 0.000 0.791 196 E N -0.850 119.337 120.200 -0.021 0.000 2.268 196 E HA -0.095 4.255 4.350 0.000 0.000 0.195 196 E C 1.743 178.332 176.600 -0.018 0.000 0.995 196 E CA 0.797 57.181 56.400 -0.026 0.000 0.836 196 E CB -1.519 28.163 29.700 -0.031 0.000 0.763 196 E HN 0.087 nan 8.360 nan 0.000 0.491 197 V N 1.031 120.940 119.914 -0.008 0.000 2.379 197 V HA -0.193 3.928 4.120 0.000 0.000 0.245 197 V C 2.201 178.294 176.094 -0.001 0.000 1.044 197 V CA 1.933 64.232 62.300 -0.001 0.000 1.036 197 V CB -0.526 31.303 31.823 0.010 0.000 0.664 197 V HN 0.335 nan 8.190 nan 0.000 0.453 198 M N -0.753 118.846 119.600 -0.002 0.000 2.254 198 M HA -0.058 4.422 4.480 0.000 0.000 0.265 198 M C 2.001 178.295 176.300 -0.010 0.000 1.066 198 M CA 1.265 56.563 55.300 -0.003 0.000 1.123 198 M CB -0.500 32.098 32.600 -0.003 0.000 1.388 198 M HN 0.251 nan 8.290 nan 0.000 0.425 199 E N 0.797 120.987 120.200 -0.016 0.000 2.338 199 E HA -0.133 4.217 4.350 0.000 0.000 0.197 199 E C 2.011 178.603 176.600 -0.014 0.000 1.007 199 E CA 0.729 57.116 56.400 -0.021 0.000 0.849 199 E CB -0.197 29.483 29.700 -0.033 0.000 0.774 199 E HN 0.576 nan 8.360 nan 0.000 0.506 200 Q N 0.080 119.874 119.800 -0.010 0.000 2.170 200 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 200 Q C 2.242 178.242 176.000 -0.000 0.000 0.976 200 Q CA 1.437 57.238 55.803 -0.004 0.000 0.858 200 Q CB -0.100 28.636 28.738 -0.004 0.000 0.907 200 Q HN 0.342 nan 8.270 nan 0.000 0.433 201 V N -2.784 117.128 119.914 -0.005 0.000 3.649 201 V HA 0.131 4.251 4.120 0.000 0.000 0.275 201 V C 1.861 177.947 176.094 -0.013 0.000 1.281 201 V CA 0.231 62.526 62.300 -0.008 0.000 1.143 201 V CB -0.164 31.655 31.823 -0.007 0.000 0.892 201 V HN 0.073 nan 8.190 nan 0.000 0.441 202 R N 1.684 122.178 120.500 -0.010 0.000 2.090 202 R HA 0.231 4.571 4.340 0.000 0.000 0.228 202 R C 1.499 177.789 176.300 -0.016 0.000 1.110 202 R CA 1.042 57.134 56.100 -0.014 0.000 0.973 202 R CB -0.637 29.654 30.300 -0.014 0.000 0.869 202 R HN 0.809 nan 8.270 nan 0.000 0.440 203 G N 0.349 109.149 108.800 0.000 0.000 2.750 203 G HA2 -0.296 3.664 3.960 0.000 0.000 0.228 203 G HA3 -0.296 3.664 3.960 0.000 0.000 0.228 203 G C -0.669 174.266 174.900 0.058 0.000 1.367 203 G CA 0.158 45.243 45.100 -0.024 0.000 0.871 203 G HN 0.442 nan 8.290 nan 0.000 0.560 204 Y N -1.174 119.097 120.300 -0.047 0.000 2.609 204 Y HA 0.745 5.295 4.550 0.000 0.000 0.336 204 Y C -0.306 175.559 175.900 -0.058 0.000 1.129 204 Y CA -0.568 57.492 58.100 -0.067 0.000 1.040 204 Y CB 1.331 39.751 38.460 -0.067 0.000 1.310 204 Y HN 1.005 nan 8.280 nan 0.000 0.460 205 D N 1.147 121.586 120.400 0.065 0.000 2.784 205 D HA 0.178 4.818 4.640 0.000 0.000 0.256 205 D C 0.785 177.088 176.300 0.005 0.000 1.129 205 D CA -0.613 53.380 54.000 -0.012 0.000 1.102 205 D CB -0.292 40.437 40.800 -0.119 0.000 1.330 205 D HN 0.579 nan 8.370 nan 0.000 0.626 206 F N -0.229 119.675 119.950 -0.076 0.000 2.307 206 F HA 0.102 4.629 4.527 0.000 0.000 0.301 206 F C 1.574 177.209 175.800 -0.277 0.000 1.076 206 F CA 0.542 58.358 58.000 -0.307 0.000 1.383 206 F CB -0.622 37.969 39.000 -0.680 0.000 1.055 206 F HN -0.059 nan 8.300 nan 0.000 0.526 207 K N 1.452 121.416 120.400 -0.726 0.000 2.360 207 K HA 0.016 4.336 4.320 0.000 0.000 0.201 207 K C 2.285 178.843 176.600 -0.070 0.000 1.046 207 K CA 0.956 57.003 56.287 -0.400 0.000 0.945 207 K CB -0.808 31.423 32.500 -0.448 0.000 0.750 207 K HN 0.482 nan 8.250 nan 0.000 0.464 208 A N 1.799 124.604 122.820 -0.025 0.000 1.933 208 A HA -0.187 4.133 4.320 0.000 0.000 0.218 208 A C 1.681 179.357 177.584 0.154 0.000 1.175 208 A CA 1.738 53.799 52.037 0.039 0.000 0.628 208 A CB -0.263 18.717 19.000 -0.033 0.000 0.814 208 A HN 0.170 nan 8.150 nan 0.000 0.444 209 D N 0.016 120.533 120.400 0.195 0.000 2.178 209 D HA -0.108 4.532 4.640 0.000 0.000 0.202 209 D C 1.838 178.321 176.300 0.305 0.000 0.974 209 D CA 0.813 54.990 54.000 0.295 0.000 0.841 209 D CB -0.188 40.880 40.800 0.447 0.000 0.953 209 D HN 0.364 nan 8.370 nan 0.000 0.478 210 I N 0.232 120.955 120.570 0.254 0.000 2.252 210 I HA -0.211 3.959 4.170 0.000 0.000 0.245 210 I C 2.386 178.674 176.117 0.285 0.000 1.102 210 I CA 0.694 62.138 61.300 0.240 0.000 1.385 210 I CB -1.123 36.971 38.000 0.157 0.000 1.064 210 I HN 0.275 nan 8.210 nan 0.000 0.414 211 W N 2.447 123.800 121.300 0.089 0.000 2.354 211 W HA -0.219 4.441 4.660 0.000 0.000 0.315 211 W C 2.543 179.110 176.519 0.080 0.000 1.206 211 W CA 1.926 59.307 57.345 0.060 0.000 1.290 211 W CB -0.466 29.003 29.460 0.014 0.000 1.152 211 W HN 0.099 nan 8.180 nan 0.000 0.489 212 S N 0.732 116.675 115.700 0.405 0.000 2.400 212 S HA -0.248 4.222 4.470 0.000 0.000 0.232 212 S C 1.565 176.264 174.600 0.164 0.000 1.025 212 S CA 1.683 60.050 58.200 0.280 0.000 0.993 212 S CB -1.060 62.300 63.200 0.267 0.000 0.808 212 S HN 0.370 nan 8.310 nan 0.000 0.478 213 F N 2.459 122.443 119.950 0.057 0.000 2.134 213 F HA -0.016 4.511 4.527 0.000 0.000 0.299 213 F C 2.299 178.073 175.800 -0.043 0.000 1.097 213 F CA 1.281 59.298 58.000 0.029 0.000 1.264 213 F CB -0.773 38.267 39.000 0.067 0.000 1.001 213 F HN 0.237 nan 8.300 nan 0.000 0.479 214 G N 0.971 109.731 108.800 -0.067 0.000 2.422 214 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 214 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 214 G C 1.593 176.258 174.900 -0.392 0.000 1.146 214 G CA 1.029 45.948 45.100 -0.302 0.000 0.769 214 G HN 0.359 nan 8.290 nan 0.000 0.547 215 I N 1.484 121.849 120.570 -0.343 0.000 2.315 215 I HA -0.095 4.075 4.170 0.000 0.000 0.248 215 I C 2.815 178.817 176.117 -0.192 0.000 1.117 215 I CA 1.334 62.483 61.300 -0.251 0.000 1.404 215 I CB -1.529 36.403 38.000 -0.113 0.000 1.071 215 I HN 0.101 nan 8.210 nan 0.000 0.419 216 T N 1.493 115.937 114.554 -0.183 0.000 2.788 216 T HA -0.088 4.262 4.350 0.000 0.000 0.268 216 T C 2.125 176.692 174.700 -0.221 0.000 1.044 216 T CA 1.433 63.430 62.100 -0.172 0.000 1.139 216 T CB -0.247 68.531 68.868 -0.150 0.000 0.867 216 T HN 0.444 nan 8.240 nan 0.000 0.454 217 A N 1.342 123.959 122.820 -0.339 0.000 1.883 217 A HA -0.079 4.241 4.320 0.000 0.000 0.217 217 A C 2.283 179.792 177.584 -0.124 0.000 1.186 217 A CA 1.395 53.292 52.037 -0.232 0.000 0.624 217 A CB -0.850 17.923 19.000 -0.378 0.000 0.822 217 A HN 0.527 nan 8.150 nan 0.000 0.444 218 I N -0.760 119.659 120.570 -0.252 0.000 2.226 218 I HA -0.263 3.907 4.170 0.000 0.000 0.245 218 I C 2.588 178.607 176.117 -0.163 0.000 1.100 218 I CA 1.773 62.931 61.300 -0.236 0.000 1.374 218 I CB -0.349 37.490 38.000 -0.268 0.000 1.057 218 I HN 0.535 nan 8.210 nan 0.000 0.413 219 E N 1.267 121.383 120.200 -0.140 0.000 2.118 219 E HA -0.218 4.132 4.350 0.000 0.000 0.195 219 E C 2.286 178.836 176.600 -0.083 0.000 0.992 219 E CA 1.127 57.461 56.400 -0.109 0.000 0.804 219 E CB 0.028 29.674 29.700 -0.089 0.000 0.741 219 E HN 0.492 nan 8.360 nan 0.000 0.458 220 L N -0.216 120.965 121.223 -0.070 0.000 2.291 220 L HA -0.041 4.299 4.340 0.000 0.000 0.214 220 L C 2.461 179.307 176.870 -0.040 0.000 1.120 220 L CA 0.754 55.571 54.840 -0.038 0.000 0.799 220 L CB -0.370 41.676 42.059 -0.022 0.000 0.925 220 L HN 0.176 nan 8.230 nan 0.000 0.446 221 A N 0.341 123.097 122.820 -0.107 0.000 1.887 221 A HA -0.090 4.230 4.320 0.000 0.000 0.212 221 A C 2.356 179.886 177.584 -0.091 0.000 1.198 221 A CA 1.529 53.426 52.037 -0.233 0.000 0.628 221 A CB -0.506 18.110 19.000 -0.641 0.000 0.847 221 A HN 0.419 nan 8.150 nan 0.000 0.449 222 T N -5.338 109.159 114.554 -0.094 0.000 3.037 222 T HA 0.419 4.769 4.350 0.000 0.000 0.252 222 T C 1.467 176.159 174.700 -0.013 0.000 1.073 222 T CA 1.260 63.341 62.100 -0.032 0.000 1.091 222 T CB 0.458 69.286 68.868 -0.066 0.000 0.935 222 T HN 1.653 nan 8.240 nan 0.000 0.488 223 G N 0.990 109.757 108.800 -0.055 0.000 2.213 223 G HA2 0.196 4.156 3.960 0.000 0.000 0.226 223 G HA3 0.196 4.156 3.960 0.000 0.000 0.226 223 G C 0.194 174.995 174.900 -0.165 0.000 0.992 223 G CA -0.279 44.772 45.100 -0.082 0.000 0.632 223 G HN 1.413 nan 8.290 nan 0.000 0.511 224 A N -0.819 121.875 122.820 -0.210 0.000 2.606 224 A HA 1.025 5.345 4.320 0.000 0.000 0.293 224 A C 0.103 177.576 177.584 -0.184 0.000 1.082 224 A CA 0.475 52.324 52.037 -0.313 0.000 0.685 224 A CB 0.754 19.244 19.000 -0.850 0.000 1.284 224 A HN 2.071 nan 8.150 nan 0.000 0.408 225 A N 1.400 124.161 122.820 -0.098 0.000 2.445 225 A HA 0.581 4.901 4.320 0.000 0.000 0.242 225 A C -1.403 176.203 177.584 0.037 0.000 1.075 225 A CA -0.852 51.176 52.037 -0.015 0.000 0.777 225 A CB -0.515 18.521 19.000 0.060 0.000 1.013 225 A HN 0.530 nan 8.150 nan 0.000 0.493 226 P HA -0.202 nan 4.420 nan 0.000 0.219 226 P C 0.222 177.420 177.300 -0.170 0.000 1.161 226 P CA 1.902 64.867 63.100 -0.224 0.000 0.909 226 P CB -0.099 31.314 31.700 -0.477 0.000 0.793 227 Y N -2.790 117.631 120.300 0.202 0.000 2.683 227 Y HA 0.106 4.656 4.550 0.000 0.000 0.297 227 Y C 2.017 178.065 175.900 0.247 0.000 1.147 227 Y CA -0.374 57.886 58.100 0.266 0.000 1.274 227 Y CB -1.221 37.344 38.460 0.174 0.000 1.143 227 Y HN 0.271 nan 8.280 nan 0.000 0.527 228 H N -1.534 117.653 119.070 0.195 0.000 2.489 228 H HA -0.050 4.506 4.556 0.000 0.000 0.293 228 H C 1.595 176.970 175.328 0.079 0.000 1.066 228 H CA 1.178 57.296 56.048 0.117 0.000 1.305 228 H CB 0.229 30.020 29.762 0.049 0.000 1.386 228 H HN -0.086 nan 8.280 nan 0.000 0.551 229 K N 0.413 120.465 120.400 -0.580 0.000 2.432 229 K HA 0.013 4.333 4.320 0.000 0.000 0.196 229 K C -0.459 175.917 176.600 -0.374 0.000 1.038 229 K CA 0.237 56.181 56.287 -0.572 0.000 0.986 229 K CB 0.063 32.149 32.500 -0.690 0.000 0.782 229 K HN 0.405 nan 8.250 nan 0.000 0.485 230 Y N 1.595 121.865 120.300 -0.050 0.000 2.376 230 Y HA 0.211 4.761 4.550 0.000 0.000 0.325 230 Y C -1.674 174.222 175.900 -0.007 0.000 1.199 230 Y CA -2.598 55.493 58.100 -0.015 0.000 1.206 230 Y CB 0.119 38.582 38.460 0.006 0.000 1.229 230 Y HN -0.018 nan 8.280 nan 0.000 0.480 231 P HA 0.054 nan 4.420 nan 0.000 0.270 231 P C -2.315 175.028 177.300 0.071 0.000 1.223 231 P CA -1.270 61.879 63.100 0.081 0.000 0.785 231 P CB 0.599 32.333 31.700 0.056 0.000 0.923 232 P HA -0.154 nan 4.420 nan 0.000 0.216 232 P C 1.780 179.079 177.300 -0.002 0.000 1.154 232 P CA 1.876 64.992 63.100 0.026 0.000 0.865 232 P CB -0.259 31.450 31.700 0.014 0.000 0.789 233 M N -1.284 118.310 119.600 -0.009 0.000 2.229 233 M HA -0.111 4.369 4.480 0.000 0.000 0.264 233 M C 2.013 178.277 176.300 -0.060 0.000 1.063 233 M CA 1.573 56.854 55.300 -0.033 0.000 1.114 233 M CB -1.256 31.328 32.600 -0.026 0.000 1.387 233 M HN -0.129 nan 8.290 nan 0.000 0.420 234 K N 0.425 120.795 120.400 -0.051 0.000 2.103 234 K HA -0.045 4.275 4.320 0.000 0.000 0.204 234 K C 1.868 178.327 176.600 -0.236 0.000 1.052 234 K CA 0.762 56.975 56.287 -0.124 0.000 0.945 234 K CB -0.494 31.974 32.500 -0.053 0.000 0.722 234 K HN 0.108 nan 8.250 nan 0.000 0.443 235 V N 0.654 120.487 119.914 -0.135 0.000 2.407 235 V HA -0.185 3.935 4.120 0.000 0.000 0.248 235 V C 1.847 177.827 176.094 -0.191 0.000 1.055 235 V CA 1.618 63.818 62.300 -0.165 0.000 1.049 235 V CB -0.241 31.619 31.823 0.061 0.000 0.662 235 V HN 0.357 nan 8.190 nan 0.000 0.455 236 L N -0.796 120.352 121.223 -0.126 0.000 2.012 236 L HA -0.234 4.106 4.340 0.000 0.000 0.210 236 L C 2.666 179.436 176.870 -0.167 0.000 1.073 236 L CA 2.573 57.339 54.840 -0.124 0.000 0.748 236 L CB -0.573 41.431 42.059 -0.093 0.000 0.891 236 L HN 0.400 nan 8.230 nan 0.000 0.431 237 M N -0.234 119.256 119.600 -0.184 0.000 2.086 237 M HA -0.235 4.245 4.480 0.000 0.000 0.261 237 M C 2.296 178.442 176.300 -0.257 0.000 1.067 237 M CA 1.882 57.068 55.300 -0.191 0.000 1.116 237 M CB -0.033 32.462 32.600 -0.173 0.000 1.348 237 M HN 0.182 nan 8.290 nan 0.000 0.407 238 L N -0.860 120.114 121.223 -0.415 0.000 2.093 238 L HA -0.184 4.156 4.340 0.000 0.000 0.208 238 L C 2.303 178.894 176.870 -0.465 0.000 1.085 238 L CA 1.470 55.964 54.840 -0.577 0.000 0.755 238 L CB -0.990 40.406 42.059 -1.105 0.000 0.904 238 L HN 0.342 nan 8.230 nan 0.000 0.435 239 T N 0.168 114.489 114.554 -0.388 0.000 2.777 239 T HA -0.109 4.241 4.350 0.000 0.000 0.266 239 T C 1.953 176.608 174.700 -0.076 0.000 1.040 239 T CA 1.118 63.165 62.100 -0.087 0.000 1.141 239 T CB -0.182 68.698 68.868 0.020 0.000 0.868 239 T HN 0.185 nan 8.240 nan 0.000 0.444 240 L N 0.676 121.820 121.223 -0.131 0.000 2.217 240 L HA -0.020 4.320 4.340 0.000 0.000 0.211 240 L C 2.834 179.651 176.870 -0.089 0.000 1.107 240 L CA 1.081 55.851 54.840 -0.118 0.000 0.783 240 L CB -0.406 41.579 42.059 -0.123 0.000 0.919 240 L HN 0.302 nan 8.230 nan 0.000 0.442 241 Q N -0.184 119.557 119.800 -0.100 0.000 2.163 241 Q HA -0.017 4.323 4.340 0.000 0.000 0.198 241 Q C 0.464 176.437 176.000 -0.044 0.000 0.954 241 Q CA 0.527 56.283 55.803 -0.078 0.000 0.851 241 Q CB 0.513 29.190 28.738 -0.101 0.000 0.928 241 Q HN 0.458 nan 8.270 nan 0.000 0.459 242 N N 1.327 120.009 118.700 -0.030 0.000 2.482 242 N HA 0.109 4.849 4.740 0.000 0.000 0.279 242 N C -0.915 174.634 175.510 0.065 0.000 1.182 242 N CA -0.375 52.690 53.050 0.025 0.000 0.969 242 N CB 0.816 39.340 38.487 0.061 0.000 1.201 242 N HN 0.126 nan 8.380 nan 0.000 0.523 243 D N 1.049 121.491 120.400 0.070 0.000 2.378 243 D HA 0.130 4.770 4.640 0.000 0.000 0.238 243 D C -1.980 174.404 176.300 0.140 0.000 1.180 243 D CA -0.365 53.687 54.000 0.087 0.000 0.895 243 D CB -0.092 40.742 40.800 0.056 0.000 1.192 243 D HN 0.197 nan 8.370 nan 0.000 0.438 244 P HA 0.086 nan 4.420 nan 0.000 0.265 244 P C -2.273 175.059 177.300 0.053 0.000 1.187 244 P CA -0.636 62.580 63.100 0.194 0.000 0.766 244 P CB -0.239 31.528 31.700 0.112 0.000 0.820 245 P HA 0.083 nan 4.420 nan 0.000 0.274 245 P C -0.425 176.770 177.300 -0.175 0.000 1.231 245 P CA -0.088 62.959 63.100 -0.088 0.000 0.790 245 P CB 0.727 32.339 31.700 -0.147 0.000 0.951 246 S N 1.058 116.659 115.700 -0.165 0.000 2.786 246 S HA 0.298 4.768 4.470 0.000 0.000 0.307 246 S C 1.324 175.799 174.600 -0.208 0.000 1.121 246 S CA -0.877 57.208 58.200 -0.191 0.000 0.975 246 S CB 0.429 63.547 63.200 -0.136 0.000 1.220 246 S HN 0.352 nan 8.310 nan 0.000 0.550 247 L N 0.440 121.531 121.223 -0.219 0.000 2.043 247 L HA -0.133 4.207 4.340 0.000 0.000 0.212 247 L C 1.791 178.576 176.870 -0.143 0.000 1.075 247 L CA 1.859 56.571 54.840 -0.214 0.000 0.752 247 L CB -0.372 41.568 42.059 -0.198 0.000 0.891 247 L HN 0.784 nan 8.230 nan 0.000 0.432 248 E N -1.255 118.885 120.200 -0.100 0.000 2.463 248 E HA 0.051 4.401 4.350 0.000 0.000 0.193 248 E C 0.116 176.676 176.600 -0.067 0.000 1.041 248 E CA -0.085 56.278 56.400 -0.061 0.000 0.879 248 E CB 0.268 29.951 29.700 -0.028 0.000 0.997 248 E HN 0.244 nan 8.360 nan 0.000 0.478 249 T N 0.678 115.166 114.554 -0.111 0.000 2.817 249 T HA 0.297 4.647 4.350 0.000 0.000 0.295 249 T C 1.324 175.928 174.700 -0.160 0.000 0.958 249 T CA 0.791 62.807 62.100 -0.139 0.000 1.157 249 T CB 0.732 69.471 68.868 -0.216 0.000 0.898 249 T HN 0.442 nan 8.240 nan 0.000 0.536 250 G N 2.671 111.430 108.800 -0.068 0.000 2.205 250 G HA2 -0.260 3.700 3.960 0.000 0.000 0.261 250 G HA3 -0.260 3.700 3.960 0.000 0.000 0.261 250 G C 0.283 175.203 174.900 0.033 0.000 0.980 250 G CA -0.030 45.074 45.100 0.007 0.000 0.632 250 G HN 0.757 nan 8.290 nan 0.000 0.533 251 V N 1.641 121.565 119.914 0.017 0.000 2.614 251 V HA 0.267 4.387 4.120 0.000 0.000 0.291 251 V C 1.700 177.814 176.094 0.033 0.000 1.049 251 V CA 0.863 63.187 62.300 0.039 0.000 1.038 251 V CB 1.637 33.471 31.823 0.019 0.000 0.980 251 V HN 0.503 nan 8.190 nan 0.000 0.481 252 Q N 2.504 122.330 119.800 0.042 0.000 1.993 252 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 252 Q C 0.141 176.152 176.000 0.017 0.000 0.984 252 Q CA 1.395 57.214 55.803 0.026 0.000 0.837 252 Q CB 0.209 28.965 28.738 0.030 0.000 0.902 252 Q HN 0.790 nan 8.270 nan 0.000 0.423 253 D N 0.808 121.217 120.400 0.015 0.000 2.499 253 D HA 0.094 4.734 4.640 0.000 0.000 0.225 253 D C 0.085 176.389 176.300 0.008 0.000 1.124 253 D CA -0.033 53.970 54.000 0.005 0.000 0.938 253 D CB 1.170 41.965 40.800 -0.009 0.000 1.014 253 D HN 0.226 nan 8.370 nan 0.000 0.517 254 K N 0.879 121.285 120.400 0.009 0.000 2.155 254 K HA -0.073 4.247 4.320 0.000 0.000 0.203 254 K C 1.422 178.031 176.600 0.014 0.000 1.052 254 K CA 0.716 57.009 56.287 0.011 0.000 0.948 254 K CB 0.469 32.973 32.500 0.007 0.000 0.728 254 K HN 0.324 nan 8.250 nan 0.000 0.448 255 E N 0.853 121.059 120.200 0.010 0.000 2.153 255 E HA -0.105 4.245 4.350 0.000 0.000 0.194 255 E C 1.841 178.448 176.600 0.012 0.000 0.988 255 E CA 0.880 57.286 56.400 0.010 0.000 0.811 255 E CB -0.049 29.653 29.700 0.003 0.000 0.746 255 E HN 0.294 nan 8.360 nan 0.000 0.466 256 M N 0.289 119.894 119.600 0.009 0.000 2.549 256 M HA -0.065 4.415 4.480 0.000 0.000 0.260 256 M C 1.330 177.649 176.300 0.031 0.000 1.076 256 M CA 0.903 56.206 55.300 0.005 0.000 1.090 256 M CB 0.036 32.628 32.600 -0.013 0.000 1.418 256 M HN 0.105 nan 8.290 nan 0.000 0.486 257 L N -0.666 120.597 121.223 0.066 0.000 2.685 257 L HA 0.061 4.401 4.340 0.000 0.000 0.233 257 L C 1.856 178.822 176.870 0.160 0.000 1.173 257 L CA -0.028 54.905 54.840 0.155 0.000 0.961 257 L CB -0.302 41.855 42.059 0.164 0.000 1.217 257 L HN 0.153 nan 8.230 nan 0.000 0.478 258 K N 1.187 121.630 120.400 0.071 0.000 2.442 258 K HA -0.175 4.145 4.320 0.000 0.000 0.198 258 K C 2.118 178.734 176.600 0.028 0.000 1.042 258 K CA 0.704 57.022 56.287 0.051 0.000 0.958 258 K CB 0.153 32.666 32.500 0.021 0.000 0.766 258 K HN 0.234 nan 8.250 nan 0.000 0.474 259 K N 0.136 120.519 120.400 -0.030 0.000 2.063 259 K HA -0.165 4.155 4.320 0.000 0.000 0.208 259 K C -0.277 176.217 176.600 -0.177 0.000 1.048 259 K CA 1.051 57.240 56.287 -0.163 0.000 0.928 259 K CB -0.139 32.167 32.500 -0.323 0.000 0.713 259 K HN 0.030 nan 8.250 nan 0.000 0.442 260 Y N 1.338 121.662 120.300 0.040 0.000 2.496 260 Y HA 0.196 4.746 4.550 0.000 0.000 0.334 260 Y C 1.218 177.175 175.900 0.095 0.000 1.080 260 Y CA -0.056 58.095 58.100 0.085 0.000 1.355 260 Y CB 0.827 39.392 38.460 0.175 0.000 1.193 260 Y HN 0.136 nan 8.280 nan 0.000 0.523 261 G N 2.756 111.693 108.800 0.228 0.000 2.588 261 G HA2 0.116 4.076 3.960 0.000 0.000 0.278 261 G HA3 0.116 4.076 3.960 0.000 0.000 0.278 261 G C 0.695 175.692 174.900 0.161 0.000 1.307 261 G CA -0.583 44.612 45.100 0.159 0.000 1.016 261 G HN 0.802 nan 8.290 nan 0.000 0.503 262 K N -1.563 118.905 120.400 0.113 0.000 2.228 262 K HA -0.038 4.282 4.320 0.000 0.000 0.202 262 K C 2.331 178.991 176.600 0.099 0.000 1.051 262 K CA 1.646 57.981 56.287 0.080 0.000 0.960 262 K CB -0.198 32.336 32.500 0.057 0.000 0.743 262 K HN 0.393 nan 8.250 nan 0.000 0.458 263 S N 1.053 116.851 115.700 0.163 0.000 2.368 263 S HA -0.179 4.291 4.470 0.000 0.000 0.224 263 S C 1.930 176.659 174.600 0.214 0.000 1.029 263 S CA 0.560 58.906 58.200 0.243 0.000 0.988 263 S CB -0.836 62.535 63.200 0.285 0.000 0.838 263 S HN 0.475 nan 8.310 nan 0.000 0.462 264 F N 2.429 122.324 119.950 -0.092 0.000 2.146 264 F HA 0.034 4.561 4.527 0.000 0.000 0.298 264 F C 2.657 178.213 175.800 -0.407 0.000 1.096 264 F CA 1.041 58.695 58.000 -0.577 0.000 1.275 264 F CB -0.001 38.691 39.000 -0.514 0.000 1.008 264 F HN 0.095 nan 8.300 nan 0.000 0.480 265 R N 0.738 121.075 120.500 -0.271 0.000 2.092 265 R HA -0.144 4.196 4.340 0.000 0.000 0.231 265 R C 2.208 178.349 176.300 -0.266 0.000 1.119 265 R CA 1.780 57.684 56.100 -0.326 0.000 0.970 265 R CB -0.344 29.871 30.300 -0.142 0.000 0.864 265 R HN 0.392 nan 8.270 nan 0.000 0.440 266 K N 0.227 120.547 120.400 -0.134 0.000 2.228 266 K HA -0.035 4.285 4.320 0.000 0.000 0.202 266 K C 2.081 178.585 176.600 -0.161 0.000 1.051 266 K CA 0.856 57.101 56.287 -0.070 0.000 0.960 266 K CB -0.127 32.414 32.500 0.067 0.000 0.743 266 K HN 0.039 nan 8.250 nan 0.000 0.458 267 M N 1.999 121.400 119.600 -0.331 0.000 2.067 267 M HA -0.103 4.377 4.480 0.000 0.000 0.260 267 M C 2.032 178.102 176.300 -0.384 0.000 1.069 267 M CA 1.584 56.541 55.300 -0.571 0.000 1.117 267 M CB -0.369 31.834 32.600 -0.663 0.000 1.334 267 M HN 0.242 nan 8.290 nan 0.000 0.407 268 I N 0.414 120.679 120.570 -0.508 0.000 2.163 268 I HA -0.328 3.842 4.170 0.000 0.000 0.243 268 I C 2.476 178.390 176.117 -0.339 0.000 1.085 268 I CA 1.807 62.812 61.300 -0.491 0.000 1.347 268 I CB -0.474 37.111 38.000 -0.692 0.000 1.044 268 I HN 0.433 nan 8.210 nan 0.000 0.408 269 S N 0.543 116.078 115.700 -0.275 0.000 2.453 269 S HA -0.096 4.374 4.470 0.000 0.000 0.231 269 S C 1.916 176.446 174.600 -0.118 0.000 1.005 269 S CA 0.539 58.628 58.200 -0.185 0.000 0.949 269 S CB -0.408 62.711 63.200 -0.135 0.000 0.774 269 S HN 0.213 nan 8.310 nan 0.000 0.510 270 L N 1.679 122.839 121.223 -0.104 0.000 2.017 270 L HA 0.023 4.363 4.340 0.000 0.000 0.208 270 L C 2.829 179.686 176.870 -0.021 0.000 1.073 270 L CA 0.878 55.695 54.840 -0.039 0.000 0.745 270 L CB -1.421 40.623 42.059 -0.025 0.000 0.894 270 L HN 0.457 nan 8.230 nan 0.000 0.432 271 C N -1.071 118.197 119.300 -0.053 0.000 2.446 271 C HA -0.061 4.399 4.460 0.000 0.000 0.277 271 C C 1.656 176.588 174.990 -0.096 0.000 1.275 271 C CA -0.223 58.783 59.018 -0.021 0.000 1.727 271 C CB -0.790 26.950 27.740 -0.000 0.000 2.010 271 C HN 0.232 nan 8.230 nan 0.000 0.486 272 L N 2.145 123.206 121.223 -0.269 0.000 2.422 272 L HA 0.259 4.599 4.340 0.000 0.000 0.256 272 L C -0.320 176.501 176.870 -0.082 0.000 1.202 272 L CA 0.495 55.025 54.840 -0.516 0.000 1.119 272 L CB -0.654 40.947 42.059 -0.763 0.000 1.383 272 L HN 0.502 nan 8.230 nan 0.000 0.411 273 Q N 0.862 120.789 119.800 0.211 0.000 2.356 273 Q HA 0.317 4.657 4.340 0.000 0.000 0.270 273 Q C 0.202 176.425 176.000 0.371 0.000 1.058 273 Q CA -0.927 55.023 55.803 0.244 0.000 0.802 273 Q CB 2.879 31.690 28.738 0.122 0.000 1.303 273 Q HN 0.174 nan 8.270 nan 0.000 0.444 274 K N 0.715 121.266 120.400 0.251 0.000 2.097 274 K HA -0.108 4.212 4.320 0.000 0.000 0.206 274 K C 0.300 176.908 176.600 0.014 0.000 1.049 274 K CA 1.119 57.458 56.287 0.085 0.000 0.933 274 K CB -0.007 32.515 32.500 0.037 0.000 0.717 274 K HN 0.619 nan 8.250 nan 0.000 0.442 275 D N 1.492 121.915 120.400 0.038 0.000 2.336 275 D HA 0.036 4.676 4.640 0.000 0.000 0.249 275 D C -1.651 174.659 176.300 0.016 0.000 1.213 275 D CA -2.258 51.748 54.000 0.009 0.000 0.870 275 D CB 1.276 42.082 40.800 0.010 0.000 1.076 275 D HN -0.083 nan 8.370 nan 0.000 0.483 276 P HA -0.125 nan 4.420 nan 0.000 0.222 276 P C 0.705 177.970 177.300 -0.058 0.000 1.147 276 P CA 0.865 63.943 63.100 -0.037 0.000 0.790 276 P CB 0.434 32.081 31.700 -0.087 0.000 0.780 277 E N 0.183 120.357 120.200 -0.044 0.000 2.268 277 E HA -0.101 4.249 4.350 0.000 0.000 0.195 277 E C 1.913 178.511 176.600 -0.004 0.000 0.995 277 E CA 0.864 57.244 56.400 -0.034 0.000 0.836 277 E CB -0.230 29.456 29.700 -0.023 0.000 0.763 277 E HN 0.329 nan 8.360 nan 0.000 0.491 278 K N 0.399 120.806 120.400 0.011 0.000 2.305 278 K HA 0.054 4.374 4.320 0.000 0.000 0.199 278 K C 0.402 177.026 176.600 0.039 0.000 1.047 278 K CA 0.153 56.457 56.287 0.028 0.000 0.976 278 K CB 0.208 32.729 32.500 0.034 0.000 0.765 278 K HN -0.015 nan 8.250 nan 0.000 0.474 279 R N 2.163 122.687 120.500 0.039 0.000 2.543 279 R HA 0.077 4.417 4.340 0.000 0.000 0.277 279 R C -2.314 174.019 176.300 0.055 0.000 1.074 279 R CA -1.470 54.662 56.100 0.053 0.000 1.076 279 R CB 0.063 30.401 30.300 0.063 0.000 0.993 279 R HN 0.022 nan 8.270 nan 0.000 0.459 280 P HA 0.015 nan 4.420 nan 0.000 0.274 280 P C -0.317 177.053 177.300 0.118 0.000 1.246 280 P CA -0.386 62.768 63.100 0.090 0.000 0.795 280 P CB 0.642 32.398 31.700 0.093 0.000 1.006 281 T N -2.729 111.912 114.554 0.145 0.000 2.788 281 T HA 0.372 4.722 4.350 0.000 0.000 0.287 281 T C 1.538 176.294 174.700 0.094 0.000 1.007 281 T CA -0.024 62.196 62.100 0.200 0.000 1.005 281 T CB 0.165 69.138 68.868 0.176 0.000 1.012 281 T HN 0.398 nan 8.240 nan 0.000 0.530 282 A N 0.719 123.587 122.820 0.079 0.000 1.933 282 A HA 0.187 4.507 4.320 0.000 0.000 0.218 282 A C 2.632 180.160 177.584 -0.093 0.000 1.175 282 A CA 1.735 53.729 52.037 -0.071 0.000 0.628 282 A CB -1.550 17.390 19.000 -0.100 0.000 0.814 282 A HN 1.203 nan 8.150 nan 0.000 0.444 283 A N -0.171 122.623 122.820 -0.043 0.000 1.902 283 A HA -0.179 4.141 4.320 0.000 0.000 0.217 283 A C 1.922 179.504 177.584 -0.003 0.000 1.181 283 A CA 1.715 53.730 52.037 -0.035 0.000 0.623 283 A CB -0.524 18.462 19.000 -0.024 0.000 0.818 283 A HN 0.630 nan 8.150 nan 0.000 0.443 284 E N -0.263 119.954 120.200 0.029 0.000 2.051 284 E HA -0.147 4.203 4.350 0.000 0.000 0.192 284 E C 1.960 178.619 176.600 0.098 0.000 0.991 284 E CA 1.161 57.602 56.400 0.067 0.000 0.799 284 E CB -0.291 29.459 29.700 0.084 0.000 0.748 284 E HN 0.595 nan 8.360 nan 0.000 0.449 285 L N 0.650 121.914 121.223 0.068 0.000 2.079 285 L HA -0.216 4.124 4.340 0.000 0.000 0.210 285 L C 2.350 179.272 176.870 0.087 0.000 1.081 285 L CA 0.822 55.731 54.840 0.114 0.000 0.752 285 L CB -0.236 41.818 42.059 -0.009 0.000 0.896 285 L HN 0.196 nan 8.230 nan 0.000 0.433 286 L N -0.819 120.350 121.223 -0.090 0.000 2.353 286 L HA -0.186 4.154 4.340 0.000 0.000 0.220 286 L C 2.275 179.182 176.870 0.062 0.000 1.133 286 L CA 0.946 55.699 54.840 -0.145 0.000 0.798 286 L CB -0.254 41.716 42.059 -0.149 0.000 0.922 286 L HN 0.166 nan 8.230 nan 0.000 0.445 287 R N -2.020 118.557 120.500 0.129 0.000 2.317 287 R HA 0.033 4.373 4.340 0.000 0.000 0.208 287 R C 0.374 176.808 176.300 0.223 0.000 0.914 287 R CA -0.166 56.022 56.100 0.146 0.000 1.060 287 R CB -0.104 30.254 30.300 0.097 0.000 1.015 287 R HN 0.241 nan 8.270 nan 0.000 0.498 288 H N 0.528 119.765 119.070 0.277 0.000 2.707 288 H HA 0.004 4.560 4.556 0.000 0.000 0.359 288 H C 1.314 176.817 175.328 0.291 0.000 1.113 288 H CA 0.528 56.761 56.048 0.308 0.000 1.422 288 H CB 1.083 31.093 29.762 0.414 0.000 1.443 288 H HN -0.182 nan 8.280 nan 0.000 0.591 289 K N 3.759 124.034 120.400 -0.208 0.000 2.113 289 K HA -0.226 4.094 4.320 0.000 0.000 0.208 289 K C 1.790 178.468 176.600 0.129 0.000 1.047 289 K CA 1.708 57.966 56.287 -0.049 0.000 0.928 289 K CB -0.212 32.196 32.500 -0.153 0.000 0.716 289 K HN 0.681 nan 8.250 nan 0.000 0.446 290 F N 0.457 120.515 119.950 0.179 0.000 2.161 290 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 290 F C 1.184 176.921 175.800 -0.105 0.000 1.089 290 F CA 1.337 59.348 58.000 0.018 0.000 1.282 290 F CB -0.125 38.836 39.000 -0.065 0.000 1.010 290 F HN -0.034 nan 8.300 nan 0.000 0.485 291 F N 0.300 120.281 119.950 0.053 0.000 2.802 291 F HA -0.006 4.521 4.527 0.000 0.000 0.300 291 F C 1.968 177.701 175.800 -0.113 0.000 1.168 291 F CA 0.300 58.245 58.000 -0.091 0.000 1.433 291 F CB -0.804 38.267 39.000 0.119 0.000 1.115 291 F HN 0.020 nan 8.300 nan 0.000 0.582 292 Q N 0.442 120.247 119.800 0.007 0.000 2.435 292 Q HA -0.046 4.294 4.340 0.000 0.000 0.207 292 Q C 1.669 177.617 176.000 -0.087 0.000 0.956 292 Q CA 0.912 56.706 55.803 -0.015 0.000 0.917 292 Q CB -0.179 28.557 28.738 -0.003 0.000 0.997 292 Q HN 0.299 nan 8.270 nan 0.000 0.497 293 K N -0.382 119.889 120.400 -0.214 0.000 2.486 293 K HA 0.167 4.487 4.320 0.000 0.000 0.194 293 K C 0.305 176.803 176.600 -0.169 0.000 1.033 293 K CA 0.266 56.415 56.287 -0.230 0.000 1.004 293 K CB 0.184 32.451 32.500 -0.389 0.000 0.798 293 K HN 0.066 nan 8.250 nan 0.000 0.495 294 A N 2.357 125.104 122.820 -0.120 0.000 2.520 294 A HA 0.033 4.353 4.320 0.000 0.000 0.245 294 A C -0.001 177.566 177.584 -0.028 0.000 1.072 294 A CA 0.361 52.372 52.037 -0.043 0.000 0.761 294 A CB 0.169 19.186 19.000 0.029 0.000 1.004 294 A HN 0.151 nan 8.150 nan 0.000 0.499 295 K N 1.338 121.726 120.400 -0.022 0.000 2.400 295 K HA 0.263 4.583 4.320 0.000 0.000 0.249 295 K C 0.080 176.677 176.600 -0.005 0.000 1.069 295 K CA -0.927 55.350 56.287 -0.016 0.000 0.965 295 K CB 0.583 33.070 32.500 -0.021 0.000 1.365 295 K HN 0.781 nan 8.250 nan 0.000 0.539 296 N N 1.067 119.764 118.700 -0.005 0.000 2.395 296 N HA -0.078 4.662 4.740 0.000 0.000 0.246 296 N C -0.348 175.163 175.510 0.001 0.000 1.246 296 N CA 0.280 53.329 53.050 -0.002 0.000 0.879 296 N CB 0.487 38.972 38.487 -0.003 0.000 1.098 296 N HN 0.264 nan 8.380 nan 0.000 0.444 297 K N 2.035 122.437 120.400 0.003 0.000 3.319 297 K HA -0.002 4.318 4.320 0.000 0.000 0.296 297 K C -0.423 176.180 176.600 0.005 0.000 0.916 297 K CA 0.511 56.802 56.287 0.007 0.000 1.103 297 K CB -0.535 31.970 32.500 0.008 0.000 1.142 297 K HN 0.613 nan 8.250 nan 0.000 0.416 298 E N 0.000 120.201 120.200 0.002 0.000 2.725 298 E HA 0.000 4.350 4.350 0.000 0.000 0.291 298 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 298 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 298 E HN 0.000 nan 8.360 nan 0.000 0.440