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 2bfc_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPQFPGASAE FIDKLEFIQP NVISGIPIYR VMDRQGQIIN PSEDPHLPKE DATA SEQUENCE KVLKLYKSMT LLNTMDRILY ESQRQGRISF YMTNYGEEGT HVGSAAALDN DATA SEQUENCE TDLVFGQFRE AGVLMYRDYP LELFMAQCYG NISDLGKGRQ MPVHYGCKER DATA SEQUENCE HFVTISSPLA TQIPQAVGAA YAAKRANANR VVICYFGEGA ASEGDAHAGF DATA SEQUENCE NFAATLECPI IFFCRNNGYA ISTPTSEQYR GDGIAARGPG YGIMSIRVDG DATA SEQUENCE NDVFAVYNAT KEARRRAVAE NQPFLIEAMT YRIXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXDHP ISRLRHYLLS QGWWDEEQEK AWRKQSRRKV MEAFEQAERK DATA SEQUENCE PKPNPNLLFS DVYQEMPAQL RKQQESLARH LQTYGEHYPL DHFDK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.536 176.600 -0.107 0.000 0.988 6 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 6 K CB 0.000 32.607 32.500 0.178 0.000 1.064 7 P HA 0.092 nan 4.420 nan 0.000 0.269 7 P C -1.036 176.090 177.300 -0.290 0.000 1.209 7 P CA 0.377 63.159 63.100 -0.531 0.000 0.776 7 P CB 0.737 32.029 31.700 -0.679 0.000 0.876 8 Q N 1.128 120.676 119.800 -0.421 0.000 2.318 8 Q HA 0.288 4.629 4.340 0.001 0.000 0.371 8 Q C -1.088 174.685 176.000 -0.379 0.000 0.896 8 Q CA -0.230 55.375 55.803 -0.330 0.000 1.134 8 Q CB 0.048 28.625 28.738 -0.268 0.000 1.329 8 Q HN 0.408 nan 8.270 nan 0.000 0.413 9 F N 0.962 120.879 119.950 -0.055 0.000 2.415 9 F HA 0.309 4.836 4.527 0.001 0.000 0.348 9 F C -1.156 174.619 175.800 -0.042 0.000 1.119 9 F CA -2.267 55.710 58.000 -0.038 0.000 1.069 9 F CB 0.936 39.913 39.000 -0.039 0.000 1.124 9 F HN 0.085 nan 8.300 nan 0.000 0.472 10 P HA -0.081 nan 4.420 nan 0.000 0.220 10 P C 1.534 178.869 177.300 0.058 0.000 1.148 10 P CA 1.143 64.284 63.100 0.069 0.000 0.803 10 P CB 0.102 31.832 31.700 0.050 0.000 0.782 11 G N -0.521 108.325 108.800 0.075 0.000 2.484 11 G HA2 0.232 4.193 3.960 0.001 0.000 0.218 11 G HA3 0.232 4.193 3.960 0.001 0.000 0.218 11 G C 0.582 175.484 174.900 0.003 0.000 1.130 11 G CA 0.716 45.830 45.100 0.023 0.000 0.784 11 G HN 0.644 nan 8.290 nan 0.000 0.543 12 A N -1.143 121.688 122.820 0.018 0.000 2.606 12 A HA 0.694 5.014 4.320 0.001 0.000 0.293 12 A C -0.781 176.803 177.584 -0.001 0.000 1.082 12 A CA -0.269 51.763 52.037 -0.008 0.000 0.685 12 A CB 1.254 20.233 19.000 -0.036 0.000 1.284 12 A HN 0.388 nan 8.150 nan 0.000 0.408 13 S N 0.077 115.762 115.700 -0.024 0.000 2.498 13 S HA 0.768 5.239 4.470 0.001 0.000 0.324 13 S C -0.315 174.253 174.600 -0.053 0.000 1.071 13 S CA 0.411 58.589 58.200 -0.036 0.000 1.113 13 S CB 0.263 63.443 63.200 -0.033 0.000 0.976 13 S HN 2.283 nan 8.310 nan 0.000 0.462 14 A N 4.186 126.958 122.820 -0.080 0.000 2.586 14 A HA 0.728 5.049 4.320 0.001 0.000 0.290 14 A C -1.209 176.280 177.584 -0.158 0.000 1.086 14 A CA -0.845 51.134 52.037 -0.097 0.000 0.665 14 A CB 0.863 19.811 19.000 -0.087 0.000 1.279 14 A HN 0.618 nan 8.150 nan 0.000 0.423 15 E N -0.167 119.955 120.200 -0.131 0.000 2.292 15 E HA 0.572 4.923 4.350 0.001 0.000 0.258 15 E C -0.980 175.510 176.600 -0.183 0.000 1.115 15 E CA -0.271 56.037 56.400 -0.153 0.000 0.929 15 E CB 0.461 30.136 29.700 -0.043 0.000 1.161 15 E HN 0.417 nan 8.360 nan 0.000 0.453 16 F N 0.578 120.541 119.950 0.022 0.000 2.406 16 F HA 0.332 4.859 4.527 0.001 0.000 0.327 16 F C 0.761 176.561 175.800 -0.001 0.000 1.153 16 F CA -0.253 57.758 58.000 0.018 0.000 1.218 16 F CB 0.452 39.466 39.000 0.023 0.000 1.215 16 F HN 0.190 nan 8.300 nan 0.000 0.570 17 I N 1.496 122.201 120.570 0.224 0.000 2.647 17 I HA 0.252 4.423 4.170 0.001 0.000 0.295 17 I C -0.474 175.684 176.117 0.068 0.000 1.078 17 I CA -0.668 60.693 61.300 0.101 0.000 1.048 17 I CB 1.814 39.840 38.000 0.043 0.000 1.239 17 I HN 0.687 nan 8.210 nan 0.000 0.421 18 D N 6.157 126.578 120.400 0.034 0.000 2.342 18 D HA 0.058 4.699 4.640 0.001 0.000 0.221 18 D C -0.369 175.926 176.300 -0.008 0.000 1.101 18 D CA -0.060 53.941 54.000 0.002 0.000 0.837 18 D CB 0.194 40.989 40.800 -0.007 0.000 0.938 18 D HN 0.460 nan 8.370 nan 0.000 0.508 19 K N 0.247 120.642 120.400 -0.008 0.000 2.422 19 K HA 0.396 4.716 4.320 0.001 0.000 0.251 19 K C -0.856 175.723 176.600 -0.035 0.000 0.933 19 K CA -1.053 55.225 56.287 -0.015 0.000 0.798 19 K CB 2.331 34.827 32.500 -0.006 0.000 1.238 19 K HN 0.025 nan 8.250 nan 0.000 0.428 20 L N 2.362 123.560 121.223 -0.042 0.000 2.361 20 L HA 0.176 4.517 4.340 0.001 0.000 0.278 20 L C -0.827 175.999 176.870 -0.072 0.000 1.113 20 L CA 0.407 55.195 54.840 -0.087 0.000 0.849 20 L CB 0.277 42.301 42.059 -0.060 0.000 1.155 20 L HN 0.727 nan 8.230 nan 0.000 0.452 21 E N 5.237 125.352 120.200 -0.140 0.000 2.317 21 E HA 0.231 4.581 4.350 0.001 0.000 0.270 21 E C -1.388 175.130 176.600 -0.137 0.000 0.899 21 E CA -0.543 55.819 56.400 -0.062 0.000 0.814 21 E CB 1.469 31.153 29.700 -0.027 0.000 1.296 21 E HN 0.359 nan 8.360 nan 0.000 0.404 22 F N 2.264 122.212 119.950 -0.003 0.000 2.418 22 F HA 0.177 4.704 4.527 0.001 0.000 0.341 22 F C 0.800 176.596 175.800 -0.007 0.000 1.120 22 F CA -0.418 57.578 58.000 -0.007 0.000 1.232 22 F CB 0.576 39.571 39.000 -0.008 0.000 1.175 22 F HN 0.298 nan 8.300 nan 0.000 0.569 23 I N 2.651 123.320 120.570 0.165 0.000 2.352 23 I HA 0.116 4.287 4.170 0.001 0.000 0.290 23 I C -0.028 176.150 176.117 0.102 0.000 1.036 23 I CA -0.365 60.990 61.300 0.091 0.000 1.336 23 I CB 0.805 38.831 38.000 0.044 0.000 1.407 23 I HN 0.600 nan 8.210 nan 0.000 0.497 24 Q N 7.975 127.816 119.800 0.069 0.000 2.257 24 Q HA 0.476 4.817 4.340 0.001 0.000 0.255 24 Q C -2.350 173.667 176.000 0.030 0.000 0.920 24 Q CA -1.324 54.508 55.803 0.048 0.000 0.927 24 Q CB 1.217 29.979 28.738 0.041 0.000 1.229 24 Q HN 0.392 nan 8.270 nan 0.000 0.433 25 P HA 0.135 nan 4.420 nan 0.000 0.271 25 P C -1.270 176.039 177.300 0.016 0.000 1.216 25 P CA -0.353 62.757 63.100 0.016 0.000 0.776 25 P CB 0.587 32.297 31.700 0.015 0.000 0.881 26 N N 2.358 121.065 118.700 0.012 0.000 2.589 26 N HA 0.127 4.867 4.740 0.001 0.000 0.232 26 N C 0.198 175.718 175.510 0.016 0.000 1.015 26 N CA -0.157 52.901 53.050 0.014 0.000 0.931 26 N CB 0.315 38.808 38.487 0.011 0.000 1.150 26 N HN -0.004 nan 8.380 nan 0.000 0.512 27 V N 3.685 123.612 119.914 0.022 0.000 3.379 27 V HA -0.016 4.105 4.120 0.001 0.000 0.249 27 V C 1.939 178.051 176.094 0.031 0.000 1.184 27 V CA 0.565 62.884 62.300 0.031 0.000 1.106 27 V CB -0.453 31.395 31.823 0.042 0.000 0.826 27 V HN 0.740 nan 8.190 nan 0.000 0.465 28 I N -1.694 118.892 120.570 0.026 0.000 2.315 28 I HA 0.013 4.184 4.170 0.001 0.000 0.248 28 I C 1.351 177.482 176.117 0.024 0.000 1.117 28 I CA 1.563 62.878 61.300 0.025 0.000 1.404 28 I CB -0.270 37.742 38.000 0.020 0.000 1.071 28 I HN 0.083 nan 8.210 nan 0.000 0.419 29 S N 1.315 117.027 115.700 0.021 0.000 2.217 29 S HA 0.654 5.125 4.470 0.001 0.000 0.168 29 S C 0.352 174.962 174.600 0.017 0.000 1.526 29 S CA -0.511 57.700 58.200 0.019 0.000 1.150 29 S CB -0.259 62.951 63.200 0.016 0.000 1.158 29 S HN 0.628 nan 8.310 nan 0.000 0.473 30 G N 1.542 110.353 108.800 0.019 0.000 2.508 30 G HA2 0.485 4.445 3.960 0.001 0.000 0.278 30 G HA3 0.485 4.445 3.960 0.001 0.000 0.278 30 G C -0.000 174.905 174.900 0.009 0.000 1.389 30 G CA -0.793 44.315 45.100 0.013 0.000 1.050 30 G HN 0.609 nan 8.290 nan 0.000 0.522 31 I N 2.709 123.280 120.570 0.001 0.000 2.668 31 I HA 0.078 4.249 4.170 0.001 0.000 0.285 31 I C -1.322 174.799 176.117 0.007 0.000 1.168 31 I CA -1.013 60.286 61.300 -0.002 0.000 1.424 31 I CB 0.935 38.927 38.000 -0.014 0.000 1.377 31 I HN 0.281 nan 8.210 nan 0.000 0.560 32 P HA 0.201 nan 4.420 nan 0.000 0.274 32 P C -0.636 176.687 177.300 0.039 0.000 1.256 32 P CA -0.159 62.958 63.100 0.028 0.000 0.795 32 P CB 0.886 32.607 31.700 0.034 0.000 1.038 33 I N 1.307 121.905 120.570 0.046 0.000 2.307 33 I HA 0.142 4.312 4.170 0.001 0.000 0.289 33 I C 0.240 176.414 176.117 0.096 0.000 1.021 33 I CA -0.976 60.354 61.300 0.050 0.000 1.224 33 I CB 0.247 38.257 38.000 0.018 0.000 1.376 33 I HN 0.297 nan 8.210 nan 0.000 0.470 34 Y N 8.262 128.552 120.300 -0.017 0.000 2.442 34 Y HA 0.319 4.869 4.550 0.001 0.000 0.330 34 Y C -0.008 175.894 175.900 0.003 0.000 1.129 34 Y CA -0.219 57.877 58.100 -0.006 0.000 1.365 34 Y CB 0.362 38.817 38.460 -0.008 0.000 1.233 34 Y HN 0.528 nan 8.280 nan 0.000 0.529 35 R N 4.631 124.901 120.500 -0.383 0.000 2.673 35 R HA 0.572 4.913 4.340 0.001 0.000 0.281 35 R C -1.334 174.695 176.300 -0.451 0.000 0.991 35 R CA -0.591 55.291 56.100 -0.363 0.000 0.896 35 R CB 1.649 31.868 30.300 -0.134 0.000 1.201 35 R HN 0.665 nan 8.270 nan 0.000 0.457 36 V N 3.527 123.233 119.914 -0.347 0.000 3.013 36 V HA 0.184 4.304 4.120 0.001 0.000 0.238 36 V C 0.600 176.657 176.094 -0.062 0.000 1.161 36 V CA 0.668 62.849 62.300 -0.199 0.000 1.170 36 V CB 0.376 32.119 31.823 -0.133 0.000 0.917 36 V HN 0.744 nan 8.190 nan 0.000 0.478 37 M N 0.825 120.413 119.600 -0.020 0.000 2.465 37 M HA 0.657 5.138 4.480 0.001 0.000 0.316 37 M C -0.890 175.423 176.300 0.020 0.000 1.121 37 M CA -0.876 54.445 55.300 0.035 0.000 0.934 37 M CB 1.889 34.555 32.600 0.109 0.000 1.692 37 M HN 0.198 nan 8.290 nan 0.000 0.444 38 D N 2.053 122.472 120.400 0.032 0.000 2.414 38 D HA 0.197 4.838 4.640 0.001 0.000 0.259 38 D C 0.563 176.890 176.300 0.046 0.000 1.269 38 D CA -0.290 53.726 54.000 0.028 0.000 1.028 38 D CB 0.637 41.449 40.800 0.019 0.000 1.093 38 D HN 0.762 nan 8.370 nan 0.000 0.545 39 R N -1.436 119.089 120.500 0.042 0.000 2.193 39 R HA -0.068 4.273 4.340 0.001 0.000 0.229 39 R C 1.327 177.646 176.300 0.032 0.000 1.110 39 R CA 0.942 57.079 56.100 0.062 0.000 0.988 39 R CB -0.041 30.294 30.300 0.057 0.000 0.871 39 R HN 0.420 nan 8.270 nan 0.000 0.458 40 Q N -0.603 119.179 119.800 -0.031 0.000 2.322 40 Q HA 0.131 4.472 4.340 0.001 0.000 0.203 40 Q C 0.881 176.881 176.000 0.001 0.000 0.923 40 Q CA 0.691 56.410 55.803 -0.141 0.000 0.949 40 Q CB 0.825 29.491 28.738 -0.120 0.000 1.039 40 Q HN 0.483 nan 8.270 nan 0.000 0.496 41 G N 1.120 109.994 108.800 0.124 0.000 2.168 41 G HA2 -0.239 3.721 3.960 0.001 0.000 0.257 41 G HA3 -0.239 3.721 3.960 0.001 0.000 0.257 41 G C -0.039 174.990 174.900 0.215 0.000 0.997 41 G CA 0.061 45.292 45.100 0.218 0.000 0.708 41 G HN 0.241 nan 8.290 nan 0.000 0.520 42 Q N -0.014 119.857 119.800 0.118 0.000 2.243 42 Q HA 0.469 4.809 4.340 0.001 0.000 0.252 42 Q C 0.847 176.902 176.000 0.092 0.000 0.909 42 Q CA -0.779 55.082 55.803 0.096 0.000 0.922 42 Q CB 1.360 30.120 28.738 0.037 0.000 1.215 42 Q HN 0.312 nan 8.270 nan 0.000 0.427 43 I N 3.647 124.272 120.570 0.092 0.000 2.533 43 I HA -0.049 4.121 4.170 0.001 0.000 0.284 43 I C 1.596 177.723 176.117 0.018 0.000 1.109 43 I CA 0.368 61.691 61.300 0.038 0.000 1.412 43 I CB 0.127 38.129 38.000 0.004 0.000 1.396 43 I HN 0.662 nan 8.210 nan 0.000 0.543 44 I N 4.854 125.427 120.570 0.006 0.000 2.400 44 I HA -0.098 4.073 4.170 0.001 0.000 0.248 44 I C 0.809 176.932 176.117 0.011 0.000 1.109 44 I CA 0.881 62.185 61.300 0.007 0.000 1.425 44 I CB -0.007 37.994 38.000 0.001 0.000 1.094 44 I HN 0.581 nan 8.210 nan 0.000 0.425 45 N N 0.330 119.036 118.700 0.009 0.000 2.576 45 N HA 0.223 4.963 4.740 0.001 0.000 0.269 45 N C -2.144 173.376 175.510 0.016 0.000 1.058 45 N CA -2.070 50.993 53.050 0.022 0.000 0.860 45 N CB 1.553 40.065 38.487 0.042 0.000 1.249 45 N HN -0.239 nan 8.380 nan 0.000 0.525 46 P HA -0.160 nan 4.420 nan 0.000 0.217 46 P C 1.126 178.452 177.300 0.044 0.000 1.148 46 P CA 1.312 64.430 63.100 0.029 0.000 0.828 46 P CB 0.243 31.975 31.700 0.054 0.000 0.783 47 S N -1.028 114.701 115.700 0.047 0.000 2.469 47 S HA -0.128 4.343 4.470 0.001 0.000 0.238 47 S C 1.535 176.166 174.600 0.051 0.000 0.998 47 S CA 0.956 59.188 58.200 0.055 0.000 0.957 47 S CB -0.773 62.456 63.200 0.047 0.000 0.764 47 S HN 0.161 nan 8.310 nan 0.000 0.514 48 E N 1.168 121.393 120.200 0.041 0.000 2.474 48 E HA 0.155 4.505 4.350 0.001 0.000 0.195 48 E C -0.289 176.293 176.600 -0.030 0.000 1.039 48 E CA -0.020 56.416 56.400 0.060 0.000 0.881 48 E CB -0.152 29.629 29.700 0.135 0.000 0.970 48 E HN 0.542 nan 8.360 nan 0.000 0.486 49 D N 2.322 122.638 120.400 -0.141 0.000 2.371 49 D HA 0.008 4.648 4.640 0.001 0.000 0.256 49 D C -1.436 174.636 176.300 -0.381 0.000 1.193 49 D CA -1.881 51.881 54.000 -0.396 0.000 0.881 49 D CB 1.407 41.816 40.800 -0.652 0.000 1.143 49 D HN -0.096 nan 8.370 nan 0.000 0.473 50 P HA -0.059 nan 4.420 nan 0.000 0.241 50 P C -0.303 176.943 177.300 -0.090 0.000 1.191 50 P CA 0.193 63.214 63.100 -0.132 0.000 0.771 50 P CB 0.018 31.673 31.700 -0.076 0.000 0.929 51 H N -0.849 118.118 119.070 -0.172 0.000 2.604 51 H HA -0.127 4.430 4.556 0.001 0.000 0.321 51 H C 0.165 175.473 175.328 -0.033 0.000 1.132 51 H CA 0.176 56.181 56.048 -0.072 0.000 1.129 51 H CB -2.218 27.538 29.762 -0.009 0.000 1.526 51 H HN 0.292 nan 8.280 nan 0.000 0.415 52 L N 1.750 122.943 121.223 -0.051 0.000 2.461 52 L HA 0.138 4.479 4.340 0.001 0.000 0.272 52 L C -1.132 175.820 176.870 0.135 0.000 1.197 52 L CA -1.548 53.287 54.840 -0.009 0.000 0.836 52 L CB 0.195 42.185 42.059 -0.114 0.000 1.105 52 L HN 0.073 nan 8.230 nan 0.000 0.477 53 P HA 0.059 nan 4.420 nan 0.000 0.274 53 P C 0.101 177.311 177.300 -0.150 0.000 1.237 53 P CA -0.560 62.547 63.100 0.013 0.000 0.793 53 P CB 0.838 32.527 31.700 -0.019 0.000 0.977 54 K N 1.304 121.401 120.400 -0.504 0.000 2.032 54 K HA -0.235 4.085 4.320 0.001 0.000 0.209 54 K C 1.838 178.147 176.600 -0.485 0.000 1.048 54 K CA 1.937 57.578 56.287 -1.078 0.000 0.927 54 K CB -0.162 31.512 32.500 -1.376 0.000 0.712 54 K HN 0.537 nan 8.250 nan 0.000 0.441 55 E N 0.663 120.688 120.200 -0.292 0.000 2.110 55 E HA -0.259 4.092 4.350 0.001 0.000 0.193 55 E C 1.977 178.521 176.600 -0.094 0.000 0.988 55 E CA 1.394 57.692 56.400 -0.170 0.000 0.804 55 E CB 0.024 29.653 29.700 -0.117 0.000 0.745 55 E HN 0.249 nan 8.360 nan 0.000 0.458 56 K N 0.049 120.417 120.400 -0.053 0.000 2.057 56 K HA -0.087 4.234 4.320 0.001 0.000 0.206 56 K C 2.003 178.637 176.600 0.057 0.000 1.050 56 K CA 1.288 57.593 56.287 0.030 0.000 0.935 56 K CB 0.113 32.639 32.500 0.045 0.000 0.715 56 K HN 0.037 nan 8.250 nan 0.000 0.439 57 V N 1.423 121.373 119.914 0.059 0.000 2.453 57 V HA -0.195 3.925 4.120 0.001 0.000 0.247 57 V C 2.198 178.340 176.094 0.080 0.000 1.048 57 V CA 1.363 63.756 62.300 0.155 0.000 1.049 57 V CB -0.383 31.690 31.823 0.416 0.000 0.672 57 V HN 0.300 nan 8.190 nan 0.000 0.457 58 L N -0.018 121.193 121.223 -0.021 0.000 2.083 58 L HA -0.200 4.141 4.340 0.001 0.000 0.209 58 L C 2.600 179.409 176.870 -0.101 0.000 1.083 58 L CA 1.816 56.588 54.840 -0.113 0.000 0.752 58 L CB -0.579 41.386 42.059 -0.157 0.000 0.899 58 L HN 0.310 nan 8.230 nan 0.000 0.433 59 K N 0.628 121.001 120.400 -0.045 0.000 2.097 59 K HA -0.179 4.142 4.320 0.001 0.000 0.206 59 K C 2.118 178.771 176.600 0.090 0.000 1.049 59 K CA 1.197 57.480 56.287 -0.008 0.000 0.933 59 K CB -0.041 32.471 32.500 0.019 0.000 0.717 59 K HN 0.246 nan 8.250 nan 0.000 0.442 60 L N -0.213 121.089 121.223 0.133 0.000 2.017 60 L HA -0.211 4.130 4.340 0.001 0.000 0.208 60 L C 2.522 179.429 176.870 0.062 0.000 1.073 60 L CA 1.395 56.309 54.840 0.123 0.000 0.745 60 L CB -0.690 41.396 42.059 0.044 0.000 0.894 60 L HN 0.245 nan 8.230 nan 0.000 0.432 61 Y N 1.096 121.327 120.300 -0.115 0.000 2.163 61 Y HA -0.211 4.339 4.550 0.001 0.000 0.288 61 Y C 2.565 178.382 175.900 -0.137 0.000 1.136 61 Y CA 1.491 59.483 58.100 -0.181 0.000 1.147 61 Y CB -0.113 38.119 38.460 -0.381 0.000 0.987 61 Y HN -0.016 nan 8.280 nan 0.000 0.509 62 K N -0.667 119.588 120.400 -0.241 0.000 2.148 62 K HA -0.108 4.212 4.320 0.001 0.000 0.204 62 K C 2.237 178.879 176.600 0.071 0.000 1.050 62 K CA 1.370 57.507 56.287 -0.250 0.000 0.942 62 K CB -0.159 31.978 32.500 -0.606 0.000 0.724 62 K HN 0.188 nan 8.250 nan 0.000 0.446 63 S N 1.183 116.913 115.700 0.049 0.000 2.383 63 S HA -0.085 4.386 4.470 0.001 0.000 0.227 63 S C 1.891 176.539 174.600 0.079 0.000 1.026 63 S CA 1.258 59.528 58.200 0.117 0.000 0.981 63 S CB -0.080 63.233 63.200 0.188 0.000 0.818 63 S HN 0.242 nan 8.310 nan 0.000 0.472 64 M N 1.176 120.785 119.600 0.015 0.000 2.200 64 M HA -0.077 4.404 4.480 0.001 0.000 0.265 64 M C 2.439 178.727 176.300 -0.019 0.000 1.066 64 M CA 1.529 56.828 55.300 -0.002 0.000 1.127 64 M CB -0.847 31.738 32.600 -0.024 0.000 1.379 64 M HN 0.448 nan 8.290 nan 0.000 0.420 65 T N -0.909 113.597 114.554 -0.080 0.000 2.937 65 T HA -0.021 4.330 4.350 0.001 0.000 0.260 65 T C 1.686 176.403 174.700 0.029 0.000 1.051 65 T CA 0.503 62.577 62.100 -0.044 0.000 1.141 65 T CB -0.463 68.368 68.868 -0.062 0.000 0.879 65 T HN 0.205 nan 8.240 nan 0.000 0.459 66 L N 0.877 122.176 121.223 0.127 0.000 2.083 66 L HA 0.183 4.524 4.340 0.001 0.000 0.209 66 L C 2.258 179.117 176.870 -0.018 0.000 1.083 66 L CA 1.304 56.173 54.840 0.048 0.000 0.752 66 L CB -1.053 41.112 42.059 0.177 0.000 0.899 66 L HN 0.289 nan 8.230 nan 0.000 0.433 67 L N -0.108 121.110 121.223 -0.008 0.000 2.046 67 L HA -0.231 4.110 4.340 0.001 0.000 0.208 67 L C 2.354 179.208 176.870 -0.026 0.000 1.077 67 L CA 1.956 56.756 54.840 -0.066 0.000 0.747 67 L CB -1.068 40.961 42.059 -0.049 0.000 0.896 67 L HN 0.499 nan 8.230 nan 0.000 0.432 68 N N -1.206 117.514 118.700 0.033 0.000 2.120 68 N HA -0.193 4.547 4.740 0.001 0.000 0.188 68 N C 1.590 177.141 175.510 0.067 0.000 1.024 68 N CA 1.969 55.086 53.050 0.113 0.000 0.852 68 N CB -0.016 38.531 38.487 0.100 0.000 1.003 68 N HN 0.447 nan 8.380 nan 0.000 0.424 69 T N 1.488 116.029 114.554 -0.023 0.000 2.708 69 T HA -0.144 4.206 4.350 0.001 0.000 0.266 69 T C 1.934 176.591 174.700 -0.071 0.000 1.037 69 T CA 1.292 63.349 62.100 -0.071 0.000 1.146 69 T CB -0.166 68.616 68.868 -0.142 0.000 0.865 69 T HN 0.303 nan 8.240 nan 0.000 0.435 70 M N 0.958 120.511 119.600 -0.078 0.000 2.117 70 M HA -0.153 4.328 4.480 0.001 0.000 0.262 70 M C 1.656 177.907 176.300 -0.081 0.000 1.065 70 M CA 1.759 57.002 55.300 -0.094 0.000 1.114 70 M CB -0.192 32.322 32.600 -0.144 0.000 1.361 70 M HN 0.032 nan 8.290 nan 0.000 0.408 71 D N 0.229 120.622 120.400 -0.012 0.000 2.123 71 D HA -0.159 4.482 4.640 0.001 0.000 0.196 71 D C 2.031 178.365 176.300 0.057 0.000 0.992 71 D CA 1.326 55.358 54.000 0.052 0.000 0.833 71 D CB -0.286 40.483 40.800 -0.052 0.000 0.954 71 D HN 0.432 nan 8.370 nan 0.000 0.455 72 R N 0.001 120.559 120.500 0.096 0.000 2.081 72 R HA -0.037 4.304 4.340 0.001 0.000 0.235 72 R C 2.544 178.836 176.300 -0.013 0.000 1.131 72 R CA 0.785 56.940 56.100 0.092 0.000 0.960 72 R CB -0.221 30.098 30.300 0.032 0.000 0.856 72 R HN 0.245 nan 8.270 nan 0.000 0.436 73 I N 0.516 121.010 120.570 -0.126 0.000 2.286 73 I HA -0.249 3.921 4.170 0.001 0.000 0.245 73 I C 2.119 178.055 176.117 -0.301 0.000 1.104 73 I CA 1.157 62.303 61.300 -0.257 0.000 1.397 73 I CB -0.117 37.689 38.000 -0.324 0.000 1.072 73 I HN 0.141 nan 8.210 nan 0.000 0.417 74 L N -0.765 120.249 121.223 -0.348 0.000 2.156 74 L HA -0.216 4.125 4.340 0.001 0.000 0.208 74 L C 2.634 179.141 176.870 -0.606 0.000 1.095 74 L CA 1.148 55.656 54.840 -0.553 0.000 0.770 74 L CB -0.640 40.827 42.059 -0.986 0.000 0.914 74 L HN 0.260 nan 8.230 nan 0.000 0.439 75 Y N 1.431 121.415 120.300 -0.527 0.000 2.145 75 Y HA -0.328 4.223 4.550 0.001 0.000 0.286 75 Y C 2.608 178.434 175.900 -0.124 0.000 1.145 75 Y CA 2.093 60.076 58.100 -0.195 0.000 1.148 75 Y CB -0.030 38.427 38.460 -0.005 0.000 0.981 75 Y HN 0.161 nan 8.280 nan 0.000 0.507 76 E N -0.227 119.925 120.200 -0.081 0.000 2.085 76 E HA -0.212 4.139 4.350 0.001 0.000 0.194 76 E C 2.458 178.962 176.600 -0.160 0.000 0.994 76 E CA 1.622 57.943 56.400 -0.132 0.000 0.801 76 E CB -0.678 28.976 29.700 -0.077 0.000 0.743 76 E HN 0.364 nan 8.360 nan 0.000 0.453 77 S N -0.696 114.920 115.700 -0.140 0.000 2.382 77 S HA -0.201 4.270 4.470 0.001 0.000 0.228 77 S C 1.911 176.463 174.600 -0.079 0.000 1.027 77 S CA 1.484 59.678 58.200 -0.010 0.000 0.991 77 S CB -0.322 63.000 63.200 0.203 0.000 0.823 77 S HN 0.371 nan 8.310 nan 0.000 0.469 78 Q N 0.714 120.402 119.800 -0.187 0.000 2.123 78 Q HA -0.021 4.320 4.340 0.001 0.000 0.199 78 Q C 2.134 178.011 176.000 -0.205 0.000 0.966 78 Q CA 0.978 56.670 55.803 -0.186 0.000 0.845 78 Q CB -0.233 28.379 28.738 -0.210 0.000 0.907 78 Q HN 0.485 nan 8.270 nan 0.000 0.439 79 R N 0.275 120.595 120.500 -0.300 0.000 2.152 79 R HA -0.096 4.244 4.340 0.001 0.000 0.232 79 R C 1.902 178.131 176.300 -0.118 0.000 1.117 79 R CA 0.984 56.941 56.100 -0.238 0.000 0.981 79 R CB -0.124 30.020 30.300 -0.260 0.000 0.870 79 R HN 0.483 nan 8.270 nan 0.000 0.451 80 Q N -0.578 119.170 119.800 -0.087 0.000 2.403 80 Q HA 0.112 4.453 4.340 0.001 0.000 0.203 80 Q C 0.711 176.699 176.000 -0.020 0.000 0.932 80 Q CA 0.458 56.240 55.803 -0.035 0.000 0.945 80 Q CB 0.648 29.383 28.738 -0.005 0.000 1.045 80 Q HN 0.514 nan 8.270 nan 0.000 0.511 81 G N 1.599 110.379 108.800 -0.034 0.000 2.143 81 G HA2 -0.345 3.616 3.960 0.001 0.000 0.248 81 G HA3 -0.345 3.616 3.960 0.001 0.000 0.248 81 G C 0.765 175.660 174.900 -0.008 0.000 0.991 81 G CA 0.580 45.668 45.100 -0.020 0.000 0.689 81 G HN 0.336 nan 8.290 nan 0.000 0.522 82 R N -0.249 120.254 120.500 0.006 0.000 2.090 82 R HA 0.259 4.600 4.340 0.001 0.000 0.228 82 R C 1.722 177.976 176.300 -0.077 0.000 1.110 82 R CA 1.500 57.628 56.100 0.046 0.000 0.973 82 R CB -0.069 30.329 30.300 0.164 0.000 0.869 82 R HN 0.780 nan 8.270 nan 0.000 0.440 83 I N -3.075 117.394 120.570 -0.170 0.000 2.846 83 I HA 0.312 4.483 4.170 0.001 0.000 0.307 83 I C 0.891 176.948 176.117 -0.099 0.000 1.053 83 I CA -0.810 60.329 61.300 -0.269 0.000 1.050 83 I CB 2.246 40.001 38.000 -0.409 0.000 1.239 83 I HN -0.155 nan 8.210 nan 0.000 0.439 84 S N 2.162 117.835 115.700 -0.046 0.000 2.501 84 S HA 0.246 4.717 4.470 0.001 0.000 0.220 84 S C -0.022 174.665 174.600 0.145 0.000 0.997 84 S CA 0.119 58.337 58.200 0.029 0.000 0.919 84 S CB -0.260 62.951 63.200 0.018 0.000 0.778 84 S HN 0.708 nan 8.310 nan 0.000 0.523 85 F N -0.317 119.600 119.950 -0.054 0.000 2.725 85 F HA 0.641 5.168 4.527 0.001 0.000 0.309 85 F C -2.056 173.777 175.800 0.056 0.000 1.132 85 F CA -1.466 56.515 58.000 -0.033 0.000 0.957 85 F CB 0.978 39.939 39.000 -0.066 0.000 1.286 85 F HN 0.032 nan 8.300 nan 0.000 0.440 86 Y N 4.937 124.731 120.300 -0.844 0.000 2.604 86 Y HA 0.725 5.276 4.550 0.001 0.000 0.331 86 Y C -2.014 173.395 175.900 -0.817 0.000 1.158 86 Y CA -1.390 56.324 58.100 -0.643 0.000 1.056 86 Y CB 1.819 40.115 38.460 -0.273 0.000 1.330 86 Y HN 0.580 nan 8.280 nan 0.000 0.457 87 M N 4.662 123.454 119.600 -1.346 0.000 2.263 87 M HA 0.318 4.799 4.480 0.001 0.000 0.295 87 M C -0.370 175.378 176.300 -0.919 0.000 1.028 87 M CA -0.638 54.125 55.300 -0.896 0.000 0.921 87 M CB 1.887 34.050 32.600 -0.729 0.000 1.601 87 M HN 0.826 nan 8.290 nan 0.000 0.440 88 T N -1.002 113.229 114.554 -0.538 0.000 2.788 88 T HA 0.411 4.761 4.350 0.001 0.000 0.280 88 T C 0.610 175.045 174.700 -0.441 0.000 0.984 88 T CA -0.564 61.211 62.100 -0.543 0.000 0.972 88 T CB 1.173 69.508 68.868 -0.887 0.000 1.039 88 T HN 0.627 nan 8.240 nan 0.000 0.530 89 N N -0.345 118.083 118.700 -0.452 0.000 2.204 89 N HA 0.089 4.830 4.740 0.001 0.000 0.219 89 N C -0.835 174.643 175.510 -0.054 0.000 1.151 89 N CA -0.105 52.814 53.050 -0.218 0.000 0.867 89 N CB 0.176 38.562 38.487 -0.168 0.000 1.043 89 N HN 0.541 nan 8.380 nan 0.000 0.516 90 Y N 1.082 121.394 120.300 0.021 0.000 2.620 90 Y HA 0.171 4.722 4.550 0.001 0.000 0.330 90 Y C 1.867 177.804 175.900 0.061 0.000 1.186 90 Y CA 0.450 58.593 58.100 0.071 0.000 1.467 90 Y CB -0.075 38.414 38.460 0.049 0.000 1.262 90 Y HN 0.282 nan 8.280 nan 0.000 0.550 91 G N 2.131 111.050 108.800 0.198 0.000 2.225 91 G HA2 -0.271 3.689 3.960 0.001 0.000 0.254 91 G HA3 -0.271 3.689 3.960 0.001 0.000 0.254 91 G C 0.767 175.679 174.900 0.021 0.000 0.988 91 G CA 0.321 45.434 45.100 0.022 0.000 0.625 91 G HN 0.542 nan 8.290 nan 0.000 0.527 92 E N 0.028 120.281 120.200 0.088 0.000 2.548 92 E HA 0.230 4.581 4.350 0.001 0.000 0.206 92 E C 1.591 178.312 176.600 0.200 0.000 1.005 92 E CA 0.338 56.838 56.400 0.167 0.000 0.951 92 E CB 0.398 30.227 29.700 0.216 0.000 1.035 92 E HN 0.626 nan 8.360 nan 0.000 0.470 93 E N 0.364 120.624 120.200 0.100 0.000 2.107 93 E HA -0.072 4.279 4.350 0.001 0.000 0.191 93 E C 2.009 178.650 176.600 0.067 0.000 0.982 93 E CA 1.249 57.706 56.400 0.096 0.000 0.809 93 E CB -0.202 29.562 29.700 0.107 0.000 0.756 93 E HN 0.274 nan 8.360 nan 0.000 0.459 94 G N 0.459 109.270 108.800 0.019 0.000 2.408 94 G HA2 -0.221 3.740 3.960 0.001 0.000 0.215 94 G HA3 -0.221 3.740 3.960 0.001 0.000 0.215 94 G C 1.732 176.619 174.900 -0.022 0.000 1.156 94 G CA 1.190 46.279 45.100 -0.017 0.000 0.793 94 G HN 0.397 nan 8.290 nan 0.000 0.535 95 T N -1.059 113.484 114.554 -0.019 0.000 2.803 95 T HA -0.148 4.203 4.350 0.001 0.000 0.269 95 T C 2.031 176.498 174.700 -0.389 0.000 1.052 95 T CA 1.783 63.828 62.100 -0.092 0.000 1.136 95 T CB -0.422 68.407 68.868 -0.065 0.000 0.864 95 T HN 0.437 nan 8.240 nan 0.000 0.467 96 H N 0.686 119.684 119.070 -0.120 0.000 2.399 96 H HA 0.261 4.818 4.556 0.001 0.000 0.300 96 H C 2.616 177.867 175.328 -0.129 0.000 1.048 96 H CA 1.180 57.109 56.048 -0.198 0.000 1.370 96 H CB -0.214 29.417 29.762 -0.218 0.000 1.428 96 H HN 0.330 nan 8.280 nan 0.000 0.534 97 V N -1.160 118.765 119.914 0.019 0.000 2.427 97 V HA -0.035 4.085 4.120 0.001 0.000 0.248 97 V C 2.254 178.249 176.094 -0.165 0.000 1.051 97 V CA 1.992 64.264 62.300 -0.048 0.000 1.048 97 V CB -1.124 30.718 31.823 0.032 0.000 0.666 97 V HN 0.428 nan 8.190 nan 0.000 0.456 98 G N 0.894 109.645 108.800 -0.082 0.000 2.402 98 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 98 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 98 G C 1.844 176.759 174.900 0.025 0.000 1.162 98 G CA 1.490 46.588 45.100 -0.004 0.000 0.777 98 G HN 0.808 nan 8.290 nan 0.000 0.539 99 S N 1.093 116.757 115.700 -0.060 0.000 2.387 99 S HA 0.247 4.717 4.470 0.001 0.000 0.226 99 S C 2.598 177.150 174.600 -0.081 0.000 1.026 99 S CA 1.268 59.423 58.200 -0.075 0.000 0.972 99 S CB -0.376 62.676 63.200 -0.246 0.000 0.814 99 S HN 0.521 nan 8.310 nan 0.000 0.477 100 A N 2.160 124.912 122.820 -0.113 0.000 1.933 100 A HA 0.316 4.637 4.320 0.001 0.000 0.218 100 A C 2.472 179.886 177.584 -0.283 0.000 1.175 100 A CA 1.589 53.562 52.037 -0.107 0.000 0.628 100 A CB -1.398 17.580 19.000 -0.036 0.000 0.814 100 A HN 0.869 nan 8.150 nan 0.000 0.444 101 A N -0.553 121.930 122.820 -0.562 0.000 2.070 101 A HA 0.237 4.558 4.320 0.001 0.000 0.220 101 A C 2.160 179.807 177.584 0.104 0.000 1.159 101 A CA 1.705 53.499 52.037 -0.406 0.000 0.656 101 A CB -0.571 18.247 19.000 -0.303 0.000 0.800 101 A HN 1.041 nan 8.150 nan 0.000 0.453 102 A N -1.055 121.759 122.820 -0.010 0.000 2.238 102 A HA 0.509 4.829 4.320 0.001 0.000 0.210 102 A C 0.801 178.325 177.584 -0.101 0.000 1.179 102 A CA -0.173 51.742 52.037 -0.203 0.000 0.827 102 A CB -0.156 18.539 19.000 -0.508 0.000 0.856 102 A HN 0.409 nan 8.150 nan 0.000 0.488 103 L N -0.402 120.808 121.223 -0.023 0.000 2.416 103 L HA 0.334 4.674 4.340 0.001 0.000 0.262 103 L C 0.060 176.959 176.870 0.048 0.000 1.093 103 L CA -0.838 54.005 54.840 0.005 0.000 0.801 103 L CB 0.701 42.782 42.059 0.037 0.000 1.191 103 L HN 0.179 nan 8.230 nan 0.000 0.459 104 D N -0.100 120.316 120.400 0.027 0.000 2.362 104 D HA -0.004 4.637 4.640 0.001 0.000 0.242 104 D C 1.004 177.341 176.300 0.062 0.000 1.132 104 D CA -0.145 53.877 54.000 0.037 0.000 0.907 104 D CB 0.754 41.553 40.800 -0.002 0.000 1.195 104 D HN 0.377 nan 8.370 nan 0.000 0.429 105 N N 0.606 119.354 118.700 0.080 0.000 2.289 105 N HA -0.129 4.612 4.740 0.001 0.000 0.184 105 N C 1.216 176.775 175.510 0.082 0.000 1.016 105 N CA 1.287 54.405 53.050 0.113 0.000 0.872 105 N CB -0.152 38.401 38.487 0.111 0.000 0.973 105 N HN 0.590 nan 8.380 nan 0.000 0.433 106 T N -2.699 111.818 114.554 -0.062 0.000 3.122 106 T HA 0.137 4.488 4.350 0.001 0.000 0.250 106 T C 0.176 174.670 174.700 -0.343 0.000 1.067 106 T CA -0.502 61.357 62.100 -0.402 0.000 0.966 106 T CB 0.222 68.852 68.868 -0.398 0.000 1.002 106 T HN -0.179 nan 8.240 nan 0.000 0.542 107 D N 1.911 122.246 120.400 -0.108 0.000 2.414 107 D HA 0.276 4.917 4.640 0.001 0.000 0.242 107 D C -0.211 176.094 176.300 0.008 0.000 1.129 107 D CA -0.413 53.558 54.000 -0.050 0.000 0.885 107 D CB 1.060 41.857 40.800 -0.004 0.000 1.198 107 D HN 0.184 nan 8.370 nan 0.000 0.437 108 L N 2.874 124.116 121.223 0.032 0.000 2.326 108 L HA 0.260 4.600 4.340 0.001 0.000 0.278 108 L C -0.792 176.131 176.870 0.088 0.000 1.092 108 L CA -0.294 54.590 54.840 0.073 0.000 0.810 108 L CB 1.404 43.525 42.059 0.104 0.000 1.153 108 L HN 0.082 nan 8.230 nan 0.000 0.439 109 V N 5.620 125.530 119.914 -0.007 0.000 2.459 109 V HA 0.471 4.592 4.120 0.001 0.000 0.295 109 V C -0.520 175.387 176.094 -0.313 0.000 1.029 109 V CA -0.451 61.843 62.300 -0.010 0.000 0.874 109 V CB 1.384 33.224 31.823 0.028 0.000 0.985 109 V HN 0.509 nan 8.190 nan 0.000 0.438 110 F N 2.281 122.170 119.950 -0.103 0.000 2.522 110 F HA 0.916 5.444 4.527 0.001 0.000 0.324 110 F C 0.782 176.574 175.800 -0.014 0.000 1.077 110 F CA -0.102 57.819 58.000 -0.131 0.000 0.944 110 F CB 2.327 41.312 39.000 -0.024 0.000 1.175 110 F HN 0.681 nan 8.300 nan 0.000 0.468 111 G N 1.012 109.854 108.800 0.070 0.000 2.677 111 G HA2 0.497 4.458 3.960 0.001 0.000 0.283 111 G HA3 0.497 4.458 3.960 0.001 0.000 0.283 111 G C -1.404 173.530 174.900 0.057 0.000 1.221 111 G CA -0.160 45.032 45.100 0.154 0.000 0.851 111 G HN 0.502 nan 8.290 nan 0.000 0.504 112 Q N -1.839 117.976 119.800 0.025 0.000 2.937 112 Q HA 0.534 4.875 4.340 0.001 0.000 0.250 112 Q C 0.128 176.054 176.000 -0.122 0.000 1.077 112 Q CA -0.236 55.444 55.803 -0.206 0.000 0.495 112 Q CB -0.100 28.516 28.738 -0.202 0.000 4.812 112 Q HN 0.375 nan 8.270 nan 0.000 0.275 113 F N 0.216 120.171 119.950 0.008 0.000 2.678 113 F HA 0.370 4.898 4.527 0.001 0.000 0.305 113 F C 0.989 176.731 175.800 -0.096 0.000 1.090 113 F CA -0.303 57.662 58.000 -0.058 0.000 1.272 113 F CB 0.910 39.880 39.000 -0.050 0.000 1.060 113 F HN 0.026 nan 8.300 nan 0.000 0.576 114 R N 0.212 120.741 120.500 0.048 0.000 2.613 114 R HA 0.175 4.516 4.340 0.001 0.000 0.361 114 R C 0.064 175.999 176.300 -0.608 0.000 1.072 114 R CA 0.194 56.198 56.100 -0.161 0.000 1.089 114 R CB 0.003 30.280 30.300 -0.038 0.000 1.343 114 R HN 0.155 nan 8.270 nan 0.000 0.571 115 E N 0.087 120.079 120.200 -0.347 0.000 2.538 115 E HA 0.263 4.614 4.350 0.001 0.000 0.207 115 E C 1.293 177.810 176.600 -0.137 0.000 1.002 115 E CA 0.117 56.272 56.400 -0.410 0.000 0.952 115 E CB 0.733 30.423 29.700 -0.016 0.000 1.031 115 E HN 0.192 nan 8.360 nan 0.000 0.476 116 A N 0.467 123.226 122.820 -0.102 0.000 2.024 116 A HA -0.099 4.221 4.320 0.001 0.000 0.220 116 A C 2.235 179.774 177.584 -0.075 0.000 1.164 116 A CA 1.701 53.703 52.037 -0.060 0.000 0.643 116 A CB -0.879 18.072 19.000 -0.082 0.000 0.806 116 A HN 0.350 nan 8.150 nan 0.000 0.451 117 G N -0.660 108.069 108.800 -0.118 0.000 2.443 117 G HA2 -0.055 3.906 3.960 0.001 0.000 0.219 117 G HA3 -0.055 3.906 3.960 0.001 0.000 0.219 117 G C 1.425 176.379 174.900 0.090 0.000 1.131 117 G CA 1.098 46.201 45.100 0.005 0.000 0.775 117 G HN 0.327 nan 8.290 nan 0.000 0.547 118 V N 0.823 120.773 119.914 0.061 0.000 2.343 118 V HA -0.133 3.987 4.120 0.001 0.000 0.247 118 V C 2.864 179.025 176.094 0.111 0.000 1.051 118 V CA 1.347 63.734 62.300 0.146 0.000 1.036 118 V CB -0.453 31.510 31.823 0.234 0.000 0.654 118 V HN 0.342 nan 8.190 nan 0.000 0.451 119 L N -1.204 119.953 121.223 -0.109 0.000 2.046 119 L HA -0.237 4.103 4.340 0.001 0.000 0.208 119 L C 2.517 179.432 176.870 0.075 0.000 1.077 119 L CA 1.964 56.651 54.840 -0.254 0.000 0.747 119 L CB -0.426 41.196 42.059 -0.727 0.000 0.896 119 L HN 0.370 nan 8.230 nan 0.000 0.432 120 M N -1.112 118.645 119.600 0.261 0.000 2.117 120 M HA -0.280 4.200 4.480 0.001 0.000 0.262 120 M C 2.171 178.582 176.300 0.186 0.000 1.065 120 M CA 1.818 57.293 55.300 0.292 0.000 1.114 120 M CB -0.591 32.133 32.600 0.208 0.000 1.361 120 M HN 0.179 nan 8.290 nan 0.000 0.408 121 Y N 0.499 120.853 120.300 0.089 0.000 2.207 121 Y HA -0.139 4.412 4.550 0.001 0.000 0.287 121 Y C 1.633 177.578 175.900 0.076 0.000 1.156 121 Y CA 1.779 59.925 58.100 0.077 0.000 1.182 121 Y CB -0.106 38.400 38.460 0.077 0.000 0.979 121 Y HN 0.191 nan 8.280 nan 0.000 0.521 122 R N 0.798 121.356 120.500 0.097 0.000 2.328 122 R HA -0.043 4.298 4.340 0.001 0.000 0.206 122 R C -0.426 175.875 176.300 0.001 0.000 0.990 122 R CA 0.839 56.962 56.100 0.038 0.000 1.085 122 R CB -0.266 30.100 30.300 0.109 0.000 0.998 122 R HN 0.338 nan 8.270 nan 0.000 0.484 123 D N -0.705 119.691 120.400 -0.007 0.000 2.907 123 D HA -0.241 4.400 4.640 0.001 0.000 0.226 123 D C -0.784 175.533 176.300 0.027 0.000 1.141 123 D CA 0.889 54.890 54.000 0.001 0.000 0.779 123 D CB -1.513 39.264 40.800 -0.038 0.000 1.095 123 D HN 0.282 nan 8.370 nan 0.000 0.430 124 Y N 0.880 121.089 120.300 -0.153 0.000 2.632 124 Y HA 0.274 4.825 4.550 0.001 0.000 0.329 124 Y C -1.840 173.902 175.900 -0.263 0.000 1.174 124 Y CA -1.497 56.406 58.100 -0.329 0.000 1.469 124 Y CB 0.522 38.570 38.460 -0.687 0.000 1.242 124 Y HN -0.105 nan 8.280 nan 0.000 0.540 125 P HA 0.035 nan 4.420 nan 0.000 0.268 125 P C 0.701 177.837 177.300 -0.274 0.000 1.205 125 P CA 0.187 63.089 63.100 -0.330 0.000 0.771 125 P CB 0.749 32.239 31.700 -0.349 0.000 0.858 126 L N 1.845 123.078 121.223 0.017 0.000 2.079 126 L HA -0.225 4.116 4.340 0.001 0.000 0.210 126 L C 2.292 179.211 176.870 0.083 0.000 1.081 126 L CA 1.654 56.603 54.840 0.181 0.000 0.752 126 L CB -0.618 41.514 42.059 0.123 0.000 0.896 126 L HN 0.542 nan 8.230 nan 0.000 0.433 127 E N 0.708 120.885 120.200 -0.038 0.000 2.160 127 E HA -0.239 4.112 4.350 0.001 0.000 0.195 127 E C 2.219 178.767 176.600 -0.087 0.000 0.991 127 E CA 1.199 57.565 56.400 -0.057 0.000 0.810 127 E CB 0.009 29.656 29.700 -0.089 0.000 0.742 127 E HN 0.535 nan 8.360 nan 0.000 0.466 128 L N -0.537 120.522 121.223 -0.275 0.000 2.249 128 L HA -0.008 4.333 4.340 0.001 0.000 0.207 128 L C 2.153 178.972 176.870 -0.086 0.000 1.090 128 L CA 0.186 54.822 54.840 -0.340 0.000 0.802 128 L CB -0.280 41.267 42.059 -0.853 0.000 0.947 128 L HN 0.135 nan 8.230 nan 0.000 0.453 129 F N 0.389 120.292 119.950 -0.079 0.000 2.126 129 F HA -0.218 4.310 4.527 0.001 0.000 0.299 129 F C 2.528 178.493 175.800 0.274 0.000 1.096 129 F CA 1.539 59.605 58.000 0.111 0.000 1.255 129 F CB -0.479 38.517 39.000 -0.006 0.000 0.997 129 F HN 0.002 nan 8.300 nan 0.000 0.479 130 M N -0.911 118.921 119.600 0.386 0.000 2.349 130 M HA -0.017 4.464 4.480 0.001 0.000 0.266 130 M C 2.387 178.887 176.300 0.333 0.000 1.076 130 M CA 1.113 56.633 55.300 0.368 0.000 1.126 130 M CB -0.616 32.146 32.600 0.270 0.000 1.392 130 M HN 0.145 nan 8.290 nan 0.000 0.440 131 A N 0.149 123.093 122.820 0.207 0.000 1.933 131 A HA -0.184 4.137 4.320 0.001 0.000 0.218 131 A C 2.215 179.923 177.584 0.206 0.000 1.175 131 A CA 1.432 53.562 52.037 0.154 0.000 0.628 131 A CB -0.593 18.448 19.000 0.069 0.000 0.814 131 A HN 0.430 nan 8.150 nan 0.000 0.444 132 Q N -0.219 119.748 119.800 0.277 0.000 2.049 132 Q HA -0.148 4.193 4.340 0.001 0.000 0.198 132 Q C 2.254 178.386 176.000 0.221 0.000 0.971 132 Q CA 1.941 57.908 55.803 0.274 0.000 0.833 132 Q CB -0.628 28.359 28.738 0.415 0.000 0.896 132 Q HN 0.668 nan 8.270 nan 0.000 0.434 133 C N -0.051 119.414 119.300 0.275 0.000 2.413 133 C HA -0.142 4.319 4.460 0.001 0.000 0.277 133 C C 2.353 177.299 174.990 -0.074 0.000 1.265 133 C CA 0.512 59.603 59.018 0.121 0.000 1.752 133 C CB -1.326 26.500 27.740 0.143 0.000 1.998 133 C HN 0.500 nan 8.230 nan 0.000 0.489 134 Y N 0.271 120.606 120.300 0.058 0.000 2.523 134 Y HA 0.237 4.787 4.550 0.001 0.000 0.279 134 Y C 2.009 177.893 175.900 -0.026 0.000 1.139 134 Y CA 0.840 58.929 58.100 -0.018 0.000 1.296 134 Y CB -0.420 37.989 38.460 -0.085 0.000 1.045 134 Y HN 0.378 nan 8.280 nan 0.000 0.538 135 G N 1.752 110.623 108.800 0.119 0.000 2.273 135 G HA2 -0.360 3.600 3.960 0.001 0.000 0.280 135 G HA3 -0.360 3.600 3.960 0.001 0.000 0.280 135 G C -0.145 174.780 174.900 0.041 0.000 1.047 135 G CA 0.418 45.560 45.100 0.071 0.000 0.869 135 G HN 0.539 nan 8.290 nan 0.000 0.502 136 N N -0.605 118.127 118.700 0.052 0.000 2.476 136 N HA 0.544 5.285 4.740 0.001 0.000 0.287 136 N C 1.860 177.368 175.510 -0.002 0.000 1.262 136 N CA -0.595 52.448 53.050 -0.012 0.000 0.980 136 N CB 0.208 38.670 38.487 -0.041 0.000 1.163 136 N HN 0.580 nan 8.380 nan 0.000 0.592 137 I N -3.832 116.726 120.570 -0.020 0.000 2.756 137 I HA -0.061 4.109 4.170 0.001 0.000 0.262 137 I C 0.914 177.036 176.117 0.007 0.000 1.225 137 I CA 0.964 62.266 61.300 0.002 0.000 1.472 137 I CB -0.355 37.644 38.000 -0.001 0.000 1.094 137 I HN 0.300 nan 8.210 nan 0.000 0.454 138 S N -0.017 115.682 115.700 -0.002 0.000 2.527 138 S HA -0.025 4.446 4.470 0.001 0.000 0.222 138 S C 0.603 175.211 174.600 0.014 0.000 0.985 138 S CA 0.107 58.304 58.200 -0.005 0.000 0.921 138 S CB -0.560 62.624 63.200 -0.026 0.000 0.772 138 S HN 0.529 nan 8.310 nan 0.000 0.529 139 D N 1.494 121.918 120.400 0.040 0.000 2.382 139 D HA 0.084 4.725 4.640 0.001 0.000 0.259 139 D C 0.930 177.270 176.300 0.067 0.000 1.224 139 D CA 0.076 54.118 54.000 0.071 0.000 0.894 139 D CB 0.395 41.249 40.800 0.090 0.000 1.127 139 D HN 0.104 nan 8.370 nan 0.000 0.487 140 L N 3.150 124.418 121.223 0.074 0.000 2.376 140 L HA 0.067 4.408 4.340 0.001 0.000 0.219 140 L C 2.222 179.136 176.870 0.075 0.000 1.133 140 L CA 0.723 55.603 54.840 0.067 0.000 0.816 140 L CB -0.119 41.978 42.059 0.063 0.000 0.933 140 L HN 0.546 nan 8.230 nan 0.000 0.449 141 G N -0.500 108.357 108.800 0.094 0.000 2.848 141 G HA2 -0.092 3.868 3.960 0.001 0.000 0.208 141 G HA3 -0.092 3.868 3.960 0.001 0.000 0.208 141 G C 0.886 175.827 174.900 0.068 0.000 1.152 141 G CA -0.140 45.011 45.100 0.086 0.000 0.789 141 G HN 0.408 nan 8.290 nan 0.000 0.531 142 K N -1.689 118.751 120.400 0.067 0.000 3.281 142 K HA -0.203 4.118 4.320 0.001 0.000 0.295 142 K C 1.328 177.966 176.600 0.063 0.000 1.233 142 K CA 0.357 56.682 56.287 0.062 0.000 0.866 142 K CB -1.749 30.785 32.500 0.057 0.000 1.265 142 K HN 1.073 nan 8.250 nan 0.000 0.482 143 G N 0.131 108.970 108.800 0.064 0.000 2.168 143 G HA2 -0.384 3.576 3.960 0.001 0.000 0.257 143 G HA3 -0.384 3.576 3.960 0.001 0.000 0.257 143 G C 0.703 175.626 174.900 0.038 0.000 0.997 143 G CA 0.896 46.032 45.100 0.058 0.000 0.708 143 G HN 0.491 nan 8.290 nan 0.000 0.520 144 R N -0.687 119.828 120.500 0.024 0.000 2.173 144 R HA 0.154 4.495 4.340 0.001 0.000 0.208 144 R C 1.419 177.694 176.300 -0.042 0.000 1.035 144 R CA 0.686 56.782 56.100 -0.006 0.000 1.004 144 R CB 0.112 30.409 30.300 -0.006 0.000 0.917 144 R HN 0.528 nan 8.270 nan 0.000 0.462 145 Q N 0.206 119.979 119.800 -0.046 0.000 2.204 145 Q HA 0.280 4.621 4.340 0.001 0.000 0.254 145 Q C -0.278 175.596 176.000 -0.209 0.000 0.981 145 Q CA -0.628 55.086 55.803 -0.148 0.000 0.897 145 Q CB 1.922 30.596 28.738 -0.106 0.000 1.273 145 Q HN 0.043 nan 8.270 nan 0.000 0.464 146 M N 1.704 121.036 119.600 -0.446 0.000 2.240 146 M HA 0.086 4.567 4.480 0.001 0.000 0.317 146 M C -2.092 174.137 176.300 -0.118 0.000 1.087 146 M CA -1.172 53.913 55.300 -0.359 0.000 1.176 146 M CB 0.068 32.314 32.600 -0.591 0.000 1.439 146 M HN 0.259 nan 8.290 nan 0.000 0.452 147 P HA -0.058 nan 4.420 nan 0.000 0.269 147 P C 0.072 177.514 177.300 0.237 0.000 1.211 147 P CA 0.292 63.493 63.100 0.169 0.000 0.781 147 P CB 0.307 32.136 31.700 0.216 0.000 0.877 148 V N -1.305 118.522 119.914 -0.144 0.000 2.666 148 V HA -0.275 3.846 4.120 0.001 0.000 0.147 148 V C -0.078 175.645 176.094 -0.618 0.000 0.450 148 V CA 1.407 63.261 62.300 -0.744 0.000 1.232 148 V CB -3.061 28.502 31.823 -0.433 0.000 1.437 148 V HN 0.736 nan 8.190 nan 0.000 1.056 149 H N 0.641 119.519 119.070 -0.321 0.000 2.745 149 H HA 0.404 4.961 4.556 0.001 0.000 0.235 149 H C 0.135 175.464 175.328 0.002 0.000 1.815 149 H CA 0.053 56.084 56.048 -0.029 0.000 1.321 149 H CB -0.024 29.774 29.762 0.060 0.000 1.716 149 H HN 0.665 nan 8.280 nan 0.000 0.546 150 Y N 0.494 120.951 120.300 0.260 0.000 2.314 150 Y HA 0.415 4.966 4.550 0.001 0.000 0.334 150 Y C 1.242 177.247 175.900 0.176 0.000 1.266 150 Y CA -0.401 57.792 58.100 0.155 0.000 1.391 150 Y CB 1.227 39.682 38.460 -0.008 0.000 1.306 150 Y HN 0.470 nan 8.280 nan 0.000 0.558 151 G N -0.823 108.122 108.800 0.242 0.000 2.703 151 G HA2 0.473 4.434 3.960 0.001 0.000 0.294 151 G HA3 0.473 4.434 3.960 0.001 0.000 0.294 151 G C -2.244 172.676 174.900 0.033 0.000 1.451 151 G CA -0.713 44.518 45.100 0.219 0.000 0.869 151 G HN 0.834 nan 8.290 nan 0.000 0.516 152 C N 2.494 121.811 119.300 0.028 0.000 2.705 152 C HA 0.582 5.043 4.460 0.001 0.000 0.369 152 C C 1.224 176.197 174.990 -0.029 0.000 1.069 152 C CA -0.708 58.291 59.018 -0.031 0.000 1.260 152 C CB 0.853 28.475 27.740 -0.198 0.000 1.764 152 C HN 1.038 nan 8.230 nan 0.000 0.469 153 K N 2.781 123.158 120.400 -0.038 0.000 2.062 153 K HA -0.120 4.200 4.320 0.001 0.000 0.205 153 K C 1.800 178.260 176.600 -0.233 0.000 1.051 153 K CA 2.012 58.240 56.287 -0.098 0.000 0.941 153 K CB -0.071 32.398 32.500 -0.052 0.000 0.719 153 K HN 0.881 nan 8.250 nan 0.000 0.440 154 E N 0.592 120.696 120.200 -0.160 0.000 2.204 154 E HA -0.182 4.169 4.350 0.001 0.000 0.195 154 E C 0.999 177.433 176.600 -0.276 0.000 0.990 154 E CA 0.956 57.240 56.400 -0.193 0.000 0.821 154 E CB 0.212 29.870 29.700 -0.069 0.000 0.750 154 E HN 0.266 nan 8.360 nan 0.000 0.477 155 R N -0.526 119.859 120.500 -0.191 0.000 2.509 155 R HA 0.137 4.477 4.340 0.001 0.000 0.300 155 R C -0.450 175.872 176.300 0.038 0.000 0.985 155 R CA -0.036 56.034 56.100 -0.050 0.000 1.092 155 R CB 0.340 30.640 30.300 0.000 0.000 1.237 155 R HN 0.228 nan 8.270 nan 0.000 0.546 156 H N -0.597 118.508 119.070 0.058 0.000 2.756 156 H HA -0.226 4.331 4.556 0.001 0.000 0.315 156 H C -1.099 174.258 175.328 0.048 0.000 1.210 156 H CA 0.904 56.973 56.048 0.034 0.000 1.150 156 H CB -1.803 27.981 29.762 0.037 0.000 1.463 156 H HN 0.228 nan 8.280 nan 0.000 0.427 157 F N 0.733 120.629 119.950 -0.091 0.000 2.577 157 F HA 0.417 4.944 4.527 0.001 0.000 0.344 157 F C -0.394 175.296 175.800 -0.184 0.000 1.145 157 F CA -0.754 57.172 58.000 -0.124 0.000 0.996 157 F CB 0.875 39.787 39.000 -0.147 0.000 1.248 157 F HN -0.090 nan 8.300 nan 0.000 0.447 158 V N 4.583 124.188 119.914 -0.515 0.000 2.572 158 V HA 0.096 4.217 4.120 0.001 0.000 0.291 158 V C 0.638 176.593 176.094 -0.232 0.000 1.039 158 V CA -0.246 61.791 62.300 -0.439 0.000 1.055 158 V CB 0.936 32.186 31.823 -0.955 0.000 0.969 158 V HN 0.790 nan 8.190 nan 0.000 0.482 159 T N 6.806 121.339 114.554 -0.035 0.000 2.849 159 T HA 0.094 4.445 4.350 0.001 0.000 0.289 159 T C 0.224 174.961 174.700 0.063 0.000 1.010 159 T CA 0.360 62.511 62.100 0.085 0.000 1.161 159 T CB -0.295 68.624 68.868 0.085 0.000 0.989 159 T HN 0.361 nan 8.240 nan 0.000 0.523 160 I N 3.238 123.886 120.570 0.130 0.000 2.696 160 I HA 0.204 4.374 4.170 0.001 0.000 0.284 160 I C 0.940 177.109 176.117 0.088 0.000 1.129 160 I CA 0.019 61.351 61.300 0.053 0.000 1.410 160 I CB 0.685 38.710 38.000 0.042 0.000 1.399 160 I HN 0.680 nan 8.210 nan 0.000 0.579 161 S N 2.559 118.274 115.700 0.026 0.000 2.566 161 S HA 0.386 4.857 4.470 0.001 0.000 0.298 161 S C 0.456 175.070 174.600 0.022 0.000 1.083 161 S CA -0.730 57.536 58.200 0.109 0.000 0.978 161 S CB 1.871 65.113 63.200 0.071 0.000 1.073 161 S HN 0.544 nan 8.310 nan 0.000 0.491 162 S N 1.277 117.101 115.700 0.207 0.000 2.368 162 S HA 0.088 4.559 4.470 0.001 0.000 0.224 162 S C -1.945 172.679 174.600 0.040 0.000 1.029 162 S CA 0.583 58.912 58.200 0.215 0.000 0.988 162 S CB -1.546 61.867 63.200 0.355 0.000 0.838 162 S HN 0.656 nan 8.310 nan 0.000 0.462 163 P HA 0.140 nan 4.420 nan 0.000 0.266 163 P C -0.521 176.753 177.300 -0.042 0.000 1.215 163 P CA 0.184 63.285 63.100 0.001 0.000 0.763 163 P CB 0.210 31.909 31.700 -0.002 0.000 0.806 164 L N 2.672 123.874 121.223 -0.035 0.000 2.461 164 L HA 0.229 4.570 4.340 0.001 0.000 0.272 164 L C 1.444 178.279 176.870 -0.058 0.000 1.197 164 L CA 0.268 55.078 54.840 -0.051 0.000 0.836 164 L CB -0.154 41.903 42.059 -0.004 0.000 1.105 164 L HN 0.592 nan 8.230 nan 0.000 0.477 165 A N 0.602 123.384 122.820 -0.063 0.000 3.661 165 A HA -0.268 4.053 4.320 0.001 0.000 0.269 165 A C 1.687 179.193 177.584 -0.130 0.000 1.056 165 A CA 1.593 53.557 52.037 -0.121 0.000 1.159 165 A CB -2.404 16.490 19.000 -0.177 0.000 1.105 165 A HN 0.942 nan 8.150 nan 0.000 0.907 166 T N -0.827 113.675 114.554 -0.087 0.000 2.881 166 T HA -0.197 4.153 4.350 0.001 0.000 0.270 166 T C 1.753 176.405 174.700 -0.080 0.000 1.068 166 T CA 1.658 63.708 62.100 -0.084 0.000 1.131 166 T CB -0.460 68.378 68.868 -0.049 0.000 0.871 166 T HN 1.111 nan 8.240 nan 0.000 0.479 167 Q N 1.334 121.112 119.800 -0.036 0.000 2.436 167 Q HA 0.057 4.398 4.340 0.001 0.000 0.209 167 Q C 2.101 178.011 176.000 -0.149 0.000 0.965 167 Q CA 0.689 56.490 55.803 -0.003 0.000 0.910 167 Q CB -0.711 28.132 28.738 0.176 0.000 0.980 167 Q HN 0.608 nan 8.270 nan 0.000 0.491 168 I N 2.313 122.794 120.570 -0.150 0.000 2.133 168 I HA -0.146 4.025 4.170 0.001 0.000 0.238 168 I C -0.360 175.657 176.117 -0.167 0.000 1.074 168 I CA 1.161 62.371 61.300 -0.151 0.000 1.342 168 I CB -1.544 36.268 38.000 -0.313 0.000 1.053 168 I HN 0.141 nan 8.210 nan 0.000 0.404 169 P HA -0.147 nan 4.420 nan 0.000 0.221 169 P C 1.381 178.525 177.300 -0.260 0.000 1.150 169 P CA 1.417 64.353 63.100 -0.274 0.000 0.800 169 P CB -0.049 31.416 31.700 -0.391 0.000 0.787 170 Q N 0.090 119.722 119.800 -0.280 0.000 2.084 170 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 170 Q C 2.451 178.085 176.000 -0.610 0.000 0.978 170 Q CA 1.722 57.338 55.803 -0.312 0.000 0.844 170 Q CB -0.728 27.887 28.738 -0.206 0.000 0.898 170 Q HN 0.187 nan 8.270 nan 0.000 0.426 171 A N 0.399 122.613 122.820 -1.011 0.000 1.940 171 A HA -0.155 4.166 4.320 0.001 0.000 0.219 171 A C 2.313 179.635 177.584 -0.437 0.000 1.176 171 A CA 1.394 52.729 52.037 -1.171 0.000 0.631 171 A CB -0.656 17.835 19.000 -0.848 0.000 0.814 171 A HN 0.222 nan 8.150 nan 0.000 0.446 172 V N -0.240 119.529 119.914 -0.241 0.000 2.358 172 V HA -0.153 3.967 4.120 0.001 0.000 0.246 172 V C 2.796 178.887 176.094 -0.005 0.000 1.047 172 V CA 1.850 64.108 62.300 -0.070 0.000 1.035 172 V CB -1.390 30.458 31.823 0.040 0.000 0.658 172 V HN 0.608 nan 8.190 nan 0.000 0.452 173 G N -0.285 108.492 108.800 -0.038 0.000 2.418 173 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 173 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 173 G C 1.745 176.700 174.900 0.092 0.000 1.158 173 G CA 0.978 46.107 45.100 0.048 0.000 0.771 173 G HN 0.600 nan 8.290 nan 0.000 0.545 174 A N 0.971 123.813 122.820 0.037 0.000 1.969 174 A HA 0.334 4.654 4.320 0.001 0.000 0.218 174 A C 2.737 180.376 177.584 0.092 0.000 1.169 174 A CA 2.055 54.161 52.037 0.116 0.000 0.635 174 A CB -0.545 18.606 19.000 0.253 0.000 0.810 174 A HN 0.705 nan 8.150 nan 0.000 0.445 175 A N -1.747 121.100 122.820 0.045 0.000 1.929 175 A HA -0.023 4.297 4.320 0.001 0.000 0.216 175 A C 2.073 179.683 177.584 0.044 0.000 1.176 175 A CA 1.394 53.446 52.037 0.024 0.000 0.628 175 A CB -0.714 18.268 19.000 -0.031 0.000 0.816 175 A HN 0.648 nan 8.150 nan 0.000 0.444 176 Y N 0.721 121.019 120.300 -0.003 0.000 2.181 176 Y HA -0.129 4.422 4.550 0.001 0.000 0.288 176 Y C 2.598 178.507 175.900 0.015 0.000 1.146 176 Y CA 1.302 59.408 58.100 0.010 0.000 1.164 176 Y CB -0.339 38.136 38.460 0.025 0.000 0.982 176 Y HN 0.309 nan 8.280 nan 0.000 0.515 177 A N 0.068 122.953 122.820 0.108 0.000 1.930 177 A HA -0.038 4.283 4.320 0.001 0.000 0.217 177 A C 2.384 179.951 177.584 -0.028 0.000 1.175 177 A CA 1.489 53.558 52.037 0.053 0.000 0.627 177 A CB -1.354 17.712 19.000 0.109 0.000 0.815 177 A HN 0.557 nan 8.150 nan 0.000 0.443 178 A N 0.084 122.893 122.820 -0.017 0.000 1.933 178 A HA -0.176 4.145 4.320 0.001 0.000 0.218 178 A C 2.115 179.649 177.584 -0.082 0.000 1.175 178 A CA 2.007 54.024 52.037 -0.033 0.000 0.628 178 A CB -0.455 18.536 19.000 -0.014 0.000 0.814 178 A HN 0.567 nan 8.150 nan 0.000 0.444 179 K N -0.434 119.882 120.400 -0.140 0.000 2.057 179 K HA -0.148 4.173 4.320 0.001 0.000 0.207 179 K C 2.245 178.730 176.600 -0.192 0.000 1.049 179 K CA 1.413 57.592 56.287 -0.179 0.000 0.931 179 K CB -0.188 32.149 32.500 -0.272 0.000 0.714 179 K HN 0.414 nan 8.250 nan 0.000 0.440 180 R N -0.283 120.068 120.500 -0.249 0.000 2.115 180 R HA -0.043 4.298 4.340 0.001 0.000 0.230 180 R C 2.157 178.403 176.300 -0.090 0.000 1.111 180 R CA 1.059 57.052 56.100 -0.178 0.000 0.976 180 R CB -0.187 30.016 30.300 -0.161 0.000 0.870 180 R HN 0.235 nan 8.270 nan 0.000 0.445 181 A N 1.002 123.781 122.820 -0.068 0.000 2.209 181 A HA -0.053 4.268 4.320 0.001 0.000 0.212 181 A C 0.272 177.834 177.584 -0.036 0.000 1.158 181 A CA 0.444 52.460 52.037 -0.035 0.000 0.742 181 A CB -0.409 18.580 19.000 -0.018 0.000 0.790 181 A HN 0.460 nan 8.150 nan 0.000 0.472 182 N N -2.934 115.736 118.700 -0.051 0.000 1.673 182 N HA -0.220 4.521 4.740 0.001 0.000 0.120 182 N C 0.584 176.074 175.510 -0.035 0.000 0.843 182 N CA 2.412 55.436 53.050 -0.043 0.000 0.859 182 N CB -1.080 37.387 38.487 -0.033 0.000 0.883 182 N HN 1.639 nan 8.380 nan 0.000 0.676 183 A N -1.215 121.588 122.820 -0.028 0.000 3.021 183 A HA -0.273 4.048 4.320 0.001 0.000 0.257 183 A C 0.211 177.776 177.584 -0.031 0.000 1.277 183 A CA 1.399 53.420 52.037 -0.025 0.000 1.012 183 A CB -2.096 16.892 19.000 -0.021 0.000 1.147 183 A HN 1.241 nan 8.150 nan 0.000 0.861 184 N N -1.589 117.090 118.700 -0.035 0.000 2.671 184 N HA -0.184 4.557 4.740 0.001 0.000 0.261 184 N C -0.205 175.280 175.510 -0.041 0.000 1.053 184 N CA 1.913 54.941 53.050 -0.037 0.000 0.732 184 N CB -0.802 37.666 38.487 -0.031 0.000 0.887 184 N HN 1.095 nan 8.380 nan 0.000 0.546 185 R N -0.423 120.050 120.500 -0.044 0.000 2.807 185 R HA 0.720 5.061 4.340 0.001 0.000 0.276 185 R C -0.864 175.410 176.300 -0.043 0.000 0.979 185 R CA -0.707 55.364 56.100 -0.048 0.000 0.928 185 R CB 1.694 31.964 30.300 -0.050 0.000 1.191 185 R HN -0.024 nan 8.270 nan 0.000 0.471 186 V N 2.965 122.854 119.914 -0.043 0.000 2.769 186 V HA 0.483 4.604 4.120 0.001 0.000 0.312 186 V C -0.576 175.504 176.094 -0.024 0.000 1.061 186 V CA -0.843 61.430 62.300 -0.045 0.000 0.931 186 V CB 2.076 33.861 31.823 -0.063 0.000 1.010 186 V HN 0.511 nan 8.190 nan 0.000 0.433 187 V N 4.471 124.370 119.914 -0.025 0.000 2.532 187 V HA 0.537 4.658 4.120 0.001 0.000 0.295 187 V C -0.219 175.853 176.094 -0.035 0.000 1.041 187 V CA -0.471 61.843 62.300 0.024 0.000 0.926 187 V CB 1.785 33.630 31.823 0.038 0.000 0.992 187 V HN 0.732 nan 8.190 nan 0.000 0.457 188 I N 3.841 124.419 120.570 0.013 0.000 2.530 188 I HA 0.655 4.826 4.170 0.001 0.000 0.297 188 I C -0.975 175.146 176.117 0.008 0.000 1.011 188 I CA -0.291 60.960 61.300 -0.083 0.000 1.107 188 I CB 1.569 39.471 38.000 -0.162 0.000 1.285 188 I HN 0.763 nan 8.210 nan 0.000 0.436 189 C N 7.360 126.640 119.300 -0.033 0.000 2.381 189 C HA 0.568 5.028 4.460 0.001 0.000 0.328 189 C C -1.046 174.119 174.990 0.292 0.000 1.190 189 C CA -0.406 58.739 59.018 0.212 0.000 1.369 189 C CB -0.038 27.854 27.740 0.253 0.000 2.029 189 C HN 0.731 nan 8.230 nan 0.000 0.448 190 Y N 5.532 126.047 120.300 0.358 0.000 2.352 190 Y HA 0.787 5.337 4.550 0.001 0.000 0.326 190 Y C 0.273 176.413 175.900 0.399 0.000 1.166 190 Y CA -0.241 58.038 58.100 0.298 0.000 1.182 190 Y CB 1.070 39.662 38.460 0.220 0.000 1.216 190 Y HN 0.719 nan 8.280 nan 0.000 0.474 191 F N -1.451 118.737 119.950 0.396 0.000 2.744 191 F HA 0.779 5.306 4.527 0.001 0.000 0.311 191 F C -0.381 175.563 175.800 0.240 0.000 1.144 191 F CA -1.788 56.358 58.000 0.243 0.000 0.938 191 F CB 0.461 39.557 39.000 0.159 0.000 1.292 191 F HN 0.604 nan 8.300 nan 0.000 0.444 192 G N 0.106 109.082 108.800 0.293 0.000 2.522 192 G HA2 0.433 4.393 3.960 0.001 0.000 0.304 192 G HA3 0.433 4.393 3.960 0.001 0.000 0.304 192 G C 0.323 175.384 174.900 0.269 0.000 1.210 192 G CA -0.067 45.161 45.100 0.213 0.000 0.960 192 G HN 0.947 nan 8.290 nan 0.000 0.497 193 E N -0.097 120.229 120.200 0.210 0.000 2.208 193 E HA -0.034 4.316 4.350 0.001 0.000 0.193 193 E C 2.069 178.813 176.600 0.240 0.000 0.988 193 E CA 1.340 57.883 56.400 0.239 0.000 0.828 193 E CB -0.883 28.970 29.700 0.254 0.000 0.763 193 E HN 0.480 nan 8.360 nan 0.000 0.478 194 G N 1.500 110.418 108.800 0.197 0.000 2.404 194 G HA2 -0.180 3.781 3.960 0.001 0.000 0.215 194 G HA3 -0.180 3.781 3.960 0.001 0.000 0.215 194 G C 1.833 176.812 174.900 0.131 0.000 1.174 194 G CA 1.589 46.780 45.100 0.151 0.000 0.780 194 G HN 0.492 nan 8.290 nan 0.000 0.537 195 A N 1.053 123.966 122.820 0.156 0.000 2.024 195 A HA 0.253 4.574 4.320 0.001 0.000 0.220 195 A C 2.659 180.266 177.584 0.038 0.000 1.164 195 A CA 2.043 54.143 52.037 0.105 0.000 0.643 195 A CB -0.554 18.540 19.000 0.156 0.000 0.806 195 A HN 0.823 nan 8.150 nan 0.000 0.451 196 A N -0.839 122.056 122.820 0.124 0.000 2.172 196 A HA 0.067 4.388 4.320 0.001 0.000 0.216 196 A C 2.147 179.680 177.584 -0.085 0.000 1.154 196 A CA 1.461 53.484 52.037 -0.023 0.000 0.701 196 A CB -0.509 18.599 19.000 0.179 0.000 0.789 196 A HN 0.399 nan 8.150 nan 0.000 0.465 197 S N 0.229 115.925 115.700 -0.006 0.000 2.522 197 S HA 0.012 4.483 4.470 0.001 0.000 0.227 197 S C 0.643 175.203 174.600 -0.067 0.000 0.986 197 S CA 0.070 58.259 58.200 -0.019 0.000 0.929 197 S CB -0.078 63.138 63.200 0.027 0.000 0.769 197 S HN 0.567 nan 8.310 nan 0.000 0.529 198 E N 0.633 120.777 120.200 -0.093 0.000 2.404 198 E HA 0.122 4.472 4.350 0.001 0.000 0.261 198 E C 1.441 177.960 176.600 -0.135 0.000 1.074 198 E CA 0.076 56.415 56.400 -0.103 0.000 0.917 198 E CB 0.546 30.179 29.700 -0.111 0.000 0.965 198 E HN 0.280 nan 8.360 nan 0.000 0.433 199 G N 2.586 111.324 108.800 -0.102 0.000 2.469 199 G HA2 -0.280 3.680 3.960 0.001 0.000 0.220 199 G HA3 -0.280 3.680 3.960 0.001 0.000 0.220 199 G C 0.926 175.755 174.900 -0.118 0.000 1.136 199 G CA 0.561 45.611 45.100 -0.084 0.000 0.759 199 G HN 0.409 nan 8.290 nan 0.000 0.562 200 D N 0.637 120.936 120.400 -0.168 0.000 2.263 200 D HA 0.043 4.684 4.640 0.001 0.000 0.208 200 D C 2.664 178.753 176.300 -0.352 0.000 0.971 200 D CA 0.923 54.782 54.000 -0.236 0.000 0.867 200 D CB -0.175 40.498 40.800 -0.212 0.000 0.929 200 D HN 0.341 nan 8.370 nan 0.000 0.492 201 A N -0.057 122.508 122.820 -0.426 0.000 1.929 201 A HA -0.187 4.134 4.320 0.001 0.000 0.216 201 A C 2.010 179.112 177.584 -0.804 0.000 1.176 201 A CA 1.514 53.098 52.037 -0.755 0.000 0.628 201 A CB -0.675 17.834 19.000 -0.818 0.000 0.816 201 A HN 0.289 nan 8.150 nan 0.000 0.444 202 H N 0.201 118.946 119.070 -0.540 0.000 2.357 202 H HA 0.077 4.634 4.556 0.001 0.000 0.301 202 H C 2.123 177.296 175.328 -0.258 0.000 1.082 202 H CA 1.709 57.550 56.048 -0.344 0.000 1.342 202 H CB -0.275 29.421 29.762 -0.109 0.000 1.389 202 H HN 0.368 nan 8.280 nan 0.000 0.511 203 A N 0.137 122.802 122.820 -0.259 0.000 1.851 203 A HA -0.120 4.201 4.320 0.001 0.000 0.216 203 A C 2.740 180.111 177.584 -0.356 0.000 1.195 203 A CA 1.814 53.657 52.037 -0.324 0.000 0.622 203 A CB -1.537 17.222 19.000 -0.402 0.000 0.831 203 A HN 0.613 nan 8.150 nan 0.000 0.444 204 G N -1.279 107.293 108.800 -0.381 0.000 2.421 204 G HA2 -0.143 3.818 3.960 0.001 0.000 0.216 204 G HA3 -0.143 3.818 3.960 0.001 0.000 0.216 204 G C 1.354 176.241 174.900 -0.021 0.000 1.171 204 G CA 1.115 46.099 45.100 -0.194 0.000 0.775 204 G HN 0.343 nan 8.290 nan 0.000 0.543 205 F N 1.484 121.045 119.950 -0.649 0.000 2.095 205 F HA -0.075 4.452 4.527 0.001 0.000 0.298 205 F C 2.500 178.035 175.800 -0.442 0.000 1.104 205 F CA 1.064 58.567 58.000 -0.829 0.000 1.232 205 F CB -1.133 36.959 39.000 -1.513 0.000 0.987 205 F HN 0.172 nan 8.300 nan 0.000 0.475 206 N N -0.013 118.565 118.700 -0.204 0.000 2.142 206 N HA -0.182 4.559 4.740 0.001 0.000 0.186 206 N C 1.788 177.391 175.510 0.155 0.000 1.023 206 N CA 1.151 54.231 53.050 0.051 0.000 0.852 206 N CB -0.534 37.981 38.487 0.047 0.000 0.998 206 N HN 0.019 nan 8.380 nan 0.000 0.424 207 F N 0.992 120.899 119.950 -0.073 0.000 2.161 207 F HA 0.020 4.547 4.527 0.001 0.000 0.300 207 F C 2.396 178.205 175.800 0.016 0.000 1.089 207 F CA 0.965 58.942 58.000 -0.038 0.000 1.282 207 F CB -1.082 37.884 39.000 -0.057 0.000 1.010 207 F HN 0.098 nan 8.300 nan 0.000 0.485 208 A N -0.306 122.680 122.820 0.276 0.000 1.930 208 A HA 0.003 4.324 4.320 0.001 0.000 0.217 208 A C 2.424 180.087 177.584 0.131 0.000 1.175 208 A CA 1.662 53.826 52.037 0.213 0.000 0.627 208 A CB -1.153 18.042 19.000 0.324 0.000 0.815 208 A HN 0.294 nan 8.150 nan 0.000 0.443 209 A N -0.299 122.589 122.820 0.114 0.000 1.872 209 A HA -0.048 4.273 4.320 0.001 0.000 0.214 209 A C 2.456 180.061 177.584 0.034 0.000 1.187 209 A CA 2.343 54.416 52.037 0.060 0.000 0.614 209 A CB -1.307 17.735 19.000 0.070 0.000 0.826 209 A HN 0.745 nan 8.150 nan 0.000 0.442 210 T N -1.916 112.645 114.554 0.012 0.000 2.951 210 T HA 0.060 4.411 4.350 0.001 0.000 0.268 210 T C 1.440 176.124 174.700 -0.027 0.000 1.073 210 T CA 1.343 63.422 62.100 -0.035 0.000 1.134 210 T CB -0.346 68.456 68.868 -0.111 0.000 0.884 210 T HN 0.248 nan 8.240 nan 0.000 0.479 211 L N 0.470 121.695 121.223 0.003 0.000 2.607 211 L HA 0.337 4.677 4.340 0.001 0.000 0.228 211 L C 0.097 177.070 176.870 0.171 0.000 1.123 211 L CA -0.098 54.785 54.840 0.071 0.000 0.890 211 L CB -0.571 41.492 42.059 0.006 0.000 1.103 211 L HN 0.306 nan 8.230 nan 0.000 0.468 212 E N 0.048 120.308 120.200 0.099 0.000 2.302 212 E HA -0.203 4.148 4.350 0.001 0.000 0.186 212 E C -0.648 175.997 176.600 0.076 0.000 1.444 212 E CA -0.091 56.350 56.400 0.070 0.000 0.671 212 E CB -1.457 28.273 29.700 0.050 0.000 1.122 212 E HN 0.361 nan 8.360 nan 0.000 0.366 213 C N 1.878 121.223 119.300 0.075 0.000 2.376 213 C HA 0.426 4.887 4.460 0.001 0.000 0.335 213 C C -1.760 173.227 174.990 -0.004 0.000 1.229 213 C CA -1.486 57.564 59.018 0.053 0.000 1.867 213 C CB 0.868 28.657 27.740 0.080 0.000 2.319 213 C HN 0.320 nan 8.230 nan 0.000 0.515 214 P HA 0.312 nan 4.420 nan 0.000 0.247 214 P C -0.672 176.583 177.300 -0.075 0.000 1.756 214 P CA 0.583 63.666 63.100 -0.028 0.000 1.117 214 P CB 0.077 31.758 31.700 -0.033 0.000 1.869 215 I N 2.864 123.357 120.570 -0.129 0.000 2.686 215 I HA 0.433 4.604 4.170 0.001 0.000 0.295 215 I C -1.045 174.886 176.117 -0.311 0.000 1.114 215 I CA -1.771 59.360 61.300 -0.282 0.000 1.038 215 I CB 2.284 39.997 38.000 -0.480 0.000 1.238 215 I HN -0.042 nan 8.210 nan 0.000 0.420 216 I N 7.116 127.522 120.570 -0.274 0.000 2.339 216 I HA 0.287 4.458 4.170 0.001 0.000 0.290 216 I C -1.042 174.936 176.117 -0.232 0.000 0.994 216 I CA -0.449 60.747 61.300 -0.173 0.000 1.191 216 I CB 0.993 38.945 38.000 -0.081 0.000 1.343 216 I HN 0.347 nan 8.210 nan 0.000 0.458 217 F N 6.464 126.439 119.950 0.041 0.000 2.411 217 F HA 0.310 4.837 4.527 0.001 0.000 0.355 217 F C -0.168 175.650 175.800 0.030 0.000 1.117 217 F CA -0.431 57.670 58.000 0.168 0.000 1.139 217 F CB 0.665 39.758 39.000 0.156 0.000 1.120 217 F HN 0.254 nan 8.300 nan 0.000 0.493 218 F N 4.717 124.629 119.950 -0.063 0.000 2.430 218 F HA 0.416 4.944 4.527 0.001 0.000 0.362 218 F C -0.576 174.896 175.800 -0.547 0.000 1.103 218 F CA -1.243 56.581 58.000 -0.295 0.000 1.045 218 F CB 0.531 39.222 39.000 -0.514 0.000 1.276 218 F HN 0.486 nan 8.300 nan 0.000 0.444 219 C N 7.180 126.098 119.300 -0.637 0.000 2.307 219 C HA 0.663 5.123 4.460 0.001 0.000 0.340 219 C C 0.047 174.868 174.990 -0.282 0.000 1.275 219 C CA -0.636 57.949 59.018 -0.722 0.000 1.811 219 C CB -0.301 27.163 27.740 -0.459 0.000 2.372 219 C HN 0.883 nan 8.230 nan 0.000 0.531 220 R N 4.322 124.793 120.500 -0.049 0.000 2.221 220 R HA 0.351 4.692 4.340 0.001 0.000 0.327 220 R C -0.264 176.071 176.300 0.058 0.000 1.033 220 R CA -0.035 56.110 56.100 0.076 0.000 0.887 220 R CB 0.402 30.825 30.300 0.204 0.000 1.057 220 R HN 0.682 nan 8.270 nan 0.000 0.455 221 N N 2.607 121.329 118.700 0.037 0.000 2.511 221 N HA 0.059 4.799 4.740 0.001 0.000 0.249 221 N C -0.753 174.807 175.510 0.084 0.000 0.971 221 N CA -0.530 52.566 53.050 0.077 0.000 0.938 221 N CB 0.936 39.459 38.487 0.060 0.000 1.131 221 N HN 0.594 nan 8.380 nan 0.000 0.505 222 N N 2.680 121.458 118.700 0.130 0.000 2.234 222 N HA 0.183 4.924 4.740 0.001 0.000 0.227 222 N C 0.974 176.618 175.510 0.223 0.000 1.151 222 N CA 0.197 53.344 53.050 0.162 0.000 0.865 222 N CB 0.130 38.728 38.487 0.185 0.000 1.066 222 N HN 0.633 nan 8.380 nan 0.000 0.515 223 G N -0.972 107.909 108.800 0.136 0.000 2.179 223 G HA2 -0.284 3.676 3.960 0.001 0.000 0.260 223 G HA3 -0.284 3.676 3.960 0.001 0.000 0.260 223 G C -0.620 174.101 174.900 -0.298 0.000 0.977 223 G CA 0.519 45.608 45.100 -0.018 0.000 0.641 223 G HN 0.436 nan 8.290 nan 0.000 0.533 224 Y N -0.439 119.909 120.300 0.079 0.000 2.513 224 Y HA 0.619 5.170 4.550 0.001 0.000 0.340 224 Y C -0.015 175.933 175.900 0.080 0.000 1.055 224 Y CA -0.348 57.791 58.100 0.065 0.000 1.020 224 Y CB 2.260 40.760 38.460 0.067 0.000 1.301 224 Y HN 0.662 nan 8.280 nan 0.000 0.453 225 A N 4.465 127.412 122.820 0.211 0.000 2.363 225 A HA 0.770 5.090 4.320 0.001 0.000 0.296 225 A C 0.298 177.988 177.584 0.178 0.000 1.237 225 A CA -0.415 51.729 52.037 0.178 0.000 0.773 225 A CB -0.178 18.899 19.000 0.128 0.000 1.153 225 A HN 0.879 nan 8.150 nan 0.000 0.473 226 I N 0.770 121.443 120.570 0.173 0.000 4.904 226 I HA -0.463 3.708 4.170 0.001 0.000 0.038 226 I C 2.049 178.263 176.117 0.161 0.000 0.635 226 I CA 2.157 63.542 61.300 0.141 0.000 0.226 226 I CB -1.193 36.879 38.000 0.119 0.000 0.330 226 I HN 0.839 nan 8.210 nan 0.000 0.150 227 S N -0.489 115.300 115.700 0.148 0.000 2.540 227 S HA 0.168 4.639 4.470 0.001 0.000 0.218 227 S C 0.450 175.185 174.600 0.226 0.000 0.977 227 S CA 0.221 58.518 58.200 0.161 0.000 0.918 227 S CB 0.121 63.381 63.200 0.099 0.000 0.806 227 S HN 0.529 nan 8.310 nan 0.000 0.496 228 T N 6.057 120.725 114.554 0.191 0.000 2.728 228 T HA 0.435 4.785 4.350 0.001 0.000 0.296 228 T C -2.597 172.082 174.700 -0.035 0.000 0.940 228 T CA -1.320 60.828 62.100 0.080 0.000 1.013 228 T CB 1.430 70.323 68.868 0.041 0.000 0.912 228 T HN 0.306 nan 8.240 nan 0.000 0.484 229 P HA 0.163 nan 4.420 nan 0.000 0.276 229 P C 1.064 178.113 177.300 -0.418 0.000 1.252 229 P CA -0.434 62.318 63.100 -0.581 0.000 0.802 229 P CB 0.623 32.077 31.700 -0.411 0.000 1.035 230 T N -2.933 111.328 114.554 -0.488 0.000 3.007 230 T HA -0.134 4.216 4.350 0.001 0.000 0.270 230 T C 1.749 176.094 174.700 -0.591 0.000 1.107 230 T CA 1.487 63.248 62.100 -0.565 0.000 1.118 230 T CB -1.286 67.246 68.868 -0.560 0.000 0.889 230 T HN 0.513 nan 8.240 nan 0.000 0.506 231 S N 1.877 117.362 115.700 -0.358 0.000 2.440 231 S HA -0.113 4.358 4.470 0.001 0.000 0.238 231 S C 1.663 176.139 174.600 -0.207 0.000 1.010 231 S CA 0.931 58.982 58.200 -0.248 0.000 0.972 231 S CB -0.429 62.681 63.200 -0.149 0.000 0.774 231 S HN 0.724 nan 8.310 nan 0.000 0.501 232 E N -0.306 119.772 120.200 -0.204 0.000 2.481 232 E HA 0.149 4.500 4.350 0.001 0.000 0.198 232 E C 1.693 178.212 176.600 -0.135 0.000 1.027 232 E CA 0.039 56.360 56.400 -0.131 0.000 0.900 232 E CB 0.121 29.768 29.700 -0.087 0.000 0.993 232 E HN 0.444 nan 8.360 nan 0.000 0.482 233 Q N -0.020 119.638 119.800 -0.237 0.000 2.349 233 Q HA 0.034 4.375 4.340 0.001 0.000 0.209 233 Q C -0.557 175.408 176.000 -0.058 0.000 0.920 233 Q CA 0.688 56.395 55.803 -0.160 0.000 0.901 233 Q CB 0.464 29.084 28.738 -0.196 0.000 1.021 233 Q HN 0.249 nan 8.270 nan 0.000 0.519 234 Y N -4.797 115.491 120.300 -0.018 0.000 2.741 234 Y HA 0.632 5.183 4.550 0.001 0.000 0.339 234 Y C -0.355 175.535 175.900 -0.016 0.000 1.226 234 Y CA -1.208 56.884 58.100 -0.014 0.000 1.072 234 Y CB 0.384 38.843 38.460 -0.002 0.000 1.331 234 Y HN -0.355 nan 8.280 nan 0.000 0.453 235 R N 0.478 121.138 120.500 0.266 0.000 2.541 235 R HA 0.355 4.696 4.340 0.001 0.000 0.332 235 R C 0.376 176.776 176.300 0.167 0.000 0.951 235 R CA 0.220 56.418 56.100 0.162 0.000 1.136 235 R CB 1.212 31.549 30.300 0.061 0.000 1.449 235 R HN 1.017 nan 8.270 nan 0.000 0.531 236 G N 0.286 109.197 108.800 0.185 0.000 2.525 236 G HA2 0.016 3.977 3.960 0.001 0.000 0.287 236 G HA3 0.016 3.977 3.960 0.001 0.000 0.287 236 G C -0.582 174.355 174.900 0.063 0.000 1.350 236 G CA -0.251 44.892 45.100 0.072 0.000 1.039 236 G HN -0.001 nan 8.290 nan 0.000 0.513 237 D N -0.174 120.222 120.400 -0.007 0.000 2.608 237 D HA 0.423 5.064 4.640 0.001 0.000 0.224 237 D C 1.285 177.520 176.300 -0.109 0.000 1.123 237 D CA 1.117 55.109 54.000 -0.013 0.000 1.030 237 D CB -0.770 40.026 40.800 -0.007 0.000 1.093 237 D HN 0.871 nan 8.370 nan 0.000 0.497 238 G N 1.810 110.459 108.800 -0.252 0.000 2.601 238 G HA2 -0.336 3.625 3.960 0.001 0.000 0.261 238 G HA3 -0.336 3.625 3.960 0.001 0.000 0.261 238 G C 0.786 175.359 174.900 -0.545 0.000 1.289 238 G CA 0.055 44.813 45.100 -0.570 0.000 0.920 238 G HN 0.366 nan 8.290 nan 0.000 0.571 239 I N 1.323 121.701 120.570 -0.321 0.000 2.585 239 I HA 0.211 4.381 4.170 0.001 0.000 0.254 239 I C 3.174 179.277 176.117 -0.023 0.000 1.129 239 I CA 2.098 63.331 61.300 -0.112 0.000 1.455 239 I CB -0.945 37.069 38.000 0.024 0.000 1.111 239 I HN 0.827 nan 8.210 nan 0.000 0.433 240 A N 0.566 123.351 122.820 -0.058 0.000 1.940 240 A HA -0.164 4.157 4.320 0.001 0.000 0.219 240 A C 2.427 179.994 177.584 -0.029 0.000 1.176 240 A CA 1.886 53.895 52.037 -0.045 0.000 0.631 240 A CB -0.966 17.999 19.000 -0.059 0.000 0.814 240 A HN 0.378 nan 8.150 nan 0.000 0.446 241 A N -0.556 122.240 122.820 -0.040 0.000 2.168 241 A HA -0.042 4.279 4.320 0.001 0.000 0.215 241 A C 2.094 179.677 177.584 -0.002 0.000 1.152 241 A CA 1.033 53.053 52.037 -0.027 0.000 0.716 241 A CB -0.372 18.606 19.000 -0.037 0.000 0.794 241 A HN 0.590 nan 8.150 nan 0.000 0.465 242 R N -0.734 119.792 120.500 0.043 0.000 2.153 242 R HA -0.007 4.333 4.340 0.001 0.000 0.218 242 R C 2.329 178.752 176.300 0.206 0.000 1.072 242 R CA 0.742 56.920 56.100 0.130 0.000 0.990 242 R CB -0.419 30.045 30.300 0.273 0.000 0.889 242 R HN 0.479 nan 8.270 nan 0.000 0.452 243 G N 2.531 111.407 108.800 0.127 0.000 2.459 243 G HA2 -0.202 3.759 3.960 0.001 0.000 0.217 243 G HA3 -0.202 3.759 3.960 0.001 0.000 0.217 243 G C -0.890 174.050 174.900 0.066 0.000 1.183 243 G CA 0.581 45.714 45.100 0.056 0.000 0.776 243 G HN 0.237 nan 8.290 nan 0.000 0.552 244 P HA -0.031 nan 4.420 nan 0.000 0.219 244 P C 2.006 179.289 177.300 -0.029 0.000 1.146 244 P CA 1.590 64.676 63.100 -0.024 0.000 0.808 244 P CB -0.349 31.330 31.700 -0.035 0.000 0.779 245 G N -1.877 106.887 108.800 -0.061 0.000 2.471 245 G HA2 -0.229 3.731 3.960 0.001 0.000 0.219 245 G HA3 -0.229 3.731 3.960 0.001 0.000 0.219 245 G C 0.735 175.507 174.900 -0.214 0.000 1.125 245 G CA 0.462 45.463 45.100 -0.164 0.000 0.775 245 G HN 0.285 nan 8.290 nan 0.000 0.548 246 Y N -0.112 120.194 120.300 0.009 0.000 2.457 246 Y HA 0.354 4.905 4.550 0.001 0.000 0.263 246 Y C 2.000 177.883 175.900 -0.029 0.000 1.164 246 Y CA -0.177 57.928 58.100 0.008 0.000 1.274 246 Y CB 0.425 38.909 38.460 0.039 0.000 1.097 246 Y HN 0.240 nan 8.280 nan 0.000 0.523 247 G N 0.900 109.740 108.800 0.068 0.000 2.136 247 G HA2 -0.281 3.680 3.960 0.001 0.000 0.242 247 G HA3 -0.281 3.680 3.960 0.001 0.000 0.242 247 G C -0.079 174.794 174.900 -0.045 0.000 0.989 247 G CA -0.069 45.032 45.100 0.001 0.000 0.682 247 G HN 0.306 nan 8.290 nan 0.000 0.522 248 I N 1.920 122.462 120.570 -0.047 0.000 2.321 248 I HA 0.338 4.509 4.170 0.001 0.000 0.291 248 I C 1.008 176.991 176.117 -0.223 0.000 0.998 248 I CA -1.017 60.190 61.300 -0.155 0.000 1.227 248 I CB 1.115 39.022 38.000 -0.155 0.000 1.368 248 I HN -0.017 nan 8.210 nan 0.000 0.466 249 M N 4.845 124.206 119.600 -0.399 0.000 2.252 249 M HA 0.149 4.630 4.480 0.001 0.000 0.348 249 M C -0.057 176.106 176.300 -0.228 0.000 1.334 249 M CA 0.796 55.878 55.300 -0.365 0.000 1.071 249 M CB -0.017 32.169 32.600 -0.691 0.000 1.763 249 M HN 0.499 nan 8.290 nan 0.000 0.452 250 S N 3.494 119.134 115.700 -0.100 0.000 2.569 250 S HA 0.849 5.320 4.470 0.001 0.000 0.280 250 S C -0.791 173.787 174.600 -0.036 0.000 1.111 250 S CA -0.788 57.374 58.200 -0.063 0.000 0.887 250 S CB 2.856 66.012 63.200 -0.075 0.000 1.095 250 S HN 0.738 nan 8.310 nan 0.000 0.476 251 I N 1.071 121.615 120.570 -0.044 0.000 2.918 251 I HA 0.548 4.719 4.170 0.001 0.000 0.301 251 I C -1.408 174.669 176.117 -0.068 0.000 1.312 251 I CA -0.736 60.535 61.300 -0.050 0.000 1.007 251 I CB 2.004 39.973 38.000 -0.052 0.000 1.281 251 I HN 0.610 nan 8.210 nan 0.000 0.440 252 R N 5.519 125.994 120.500 -0.042 0.000 2.562 252 R HA 0.801 5.141 4.340 0.001 0.000 0.298 252 R C -1.700 174.607 176.300 0.012 0.000 0.961 252 R CA -0.527 55.547 56.100 -0.044 0.000 0.881 252 R CB 1.916 32.198 30.300 -0.030 0.000 1.159 252 R HN 0.489 nan 8.270 nan 0.000 0.450 253 V N -0.140 119.764 119.914 -0.017 0.000 3.040 253 V HA 0.441 4.562 4.120 0.001 0.000 0.312 253 V C -0.852 175.231 176.094 -0.018 0.000 1.115 253 V CA -1.099 61.226 62.300 0.043 0.000 0.998 253 V CB 1.932 33.803 31.823 0.081 0.000 1.042 253 V HN 0.771 nan 8.190 nan 0.000 0.433 254 D N 2.172 122.554 120.400 -0.031 0.000 2.344 254 D HA 0.328 4.969 4.640 0.001 0.000 0.253 254 D C 1.272 177.534 176.300 -0.064 0.000 1.255 254 D CA 0.786 54.746 54.000 -0.067 0.000 0.894 254 D CB 1.246 42.000 40.800 -0.077 0.000 1.067 254 D HN 0.915 nan 8.370 nan 0.000 0.492 255 G N 3.753 112.505 108.800 -0.080 0.000 2.559 255 G HA2 -0.213 3.747 3.960 0.001 0.000 0.216 255 G HA3 -0.213 3.747 3.960 0.001 0.000 0.216 255 G C 1.164 176.022 174.900 -0.070 0.000 1.126 255 G CA -0.072 45.001 45.100 -0.044 0.000 0.778 255 G HN 0.463 nan 8.290 nan 0.000 0.543 256 N N 0.763 119.400 118.700 -0.106 0.000 2.383 256 N HA 0.025 4.765 4.740 0.001 0.000 0.192 256 N C -0.488 174.983 175.510 -0.065 0.000 1.141 256 N CA 0.271 53.270 53.050 -0.086 0.000 0.851 256 N CB 0.560 39.014 38.487 -0.055 0.000 0.976 256 N HN 0.205 nan 8.380 nan 0.000 0.465 257 D N 0.811 121.167 120.400 -0.074 0.000 2.461 257 D HA 0.066 4.707 4.640 0.001 0.000 0.240 257 D C 1.455 177.685 176.300 -0.116 0.000 1.094 257 D CA -0.508 53.432 54.000 -0.099 0.000 0.868 257 D CB 1.300 42.046 40.800 -0.091 0.000 1.062 257 D HN -0.122 nan 8.370 nan 0.000 0.530 258 V N 2.106 121.886 119.914 -0.224 0.000 2.469 258 V HA -0.162 3.959 4.120 0.001 0.000 0.251 258 V C 1.785 177.816 176.094 -0.105 0.000 1.064 258 V CA 1.138 63.310 62.300 -0.214 0.000 1.066 258 V CB -1.057 30.553 31.823 -0.355 0.000 0.667 258 V HN 0.299 nan 8.190 nan 0.000 0.461 259 F N 1.714 121.626 119.950 -0.063 0.000 2.206 259 F HA 0.307 4.835 4.527 0.001 0.000 0.298 259 F C 2.690 178.501 175.800 0.018 0.000 1.090 259 F CA 0.668 58.638 58.000 -0.050 0.000 1.323 259 F CB -1.312 37.583 39.000 -0.174 0.000 1.028 259 F HN 0.231 nan 8.300 nan 0.000 0.492 260 A N 0.005 122.876 122.820 0.086 0.000 1.902 260 A HA -0.100 4.221 4.320 0.001 0.000 0.217 260 A C 2.406 180.096 177.584 0.176 0.000 1.181 260 A CA 1.855 53.878 52.037 -0.023 0.000 0.623 260 A CB -1.182 17.649 19.000 -0.282 0.000 0.818 260 A HN 0.158 nan 8.150 nan 0.000 0.443 261 V N -1.384 118.617 119.914 0.146 0.000 2.343 261 V HA -0.278 3.843 4.120 0.001 0.000 0.247 261 V C 2.355 178.575 176.094 0.210 0.000 1.051 261 V CA 2.099 64.516 62.300 0.195 0.000 1.036 261 V CB -1.038 30.890 31.823 0.176 0.000 0.654 261 V HN 0.723 nan 8.190 nan 0.000 0.451 262 Y N 1.795 122.155 120.300 0.100 0.000 2.145 262 Y HA -0.240 4.310 4.550 0.001 0.000 0.286 262 Y C 2.513 178.471 175.900 0.096 0.000 1.145 262 Y CA 2.099 60.250 58.100 0.085 0.000 1.148 262 Y CB -0.304 38.227 38.460 0.119 0.000 0.981 262 Y HN 0.280 nan 8.280 nan 0.000 0.507 263 N N 0.486 119.328 118.700 0.237 0.000 2.084 263 N HA -0.170 4.570 4.740 0.001 0.000 0.190 263 N C 1.972 177.491 175.510 0.014 0.000 1.030 263 N CA 1.617 54.751 53.050 0.140 0.000 0.849 263 N CB -0.842 37.837 38.487 0.320 0.000 1.012 263 N HN 0.532 nan 8.380 nan 0.000 0.423 264 A N 0.059 122.936 122.820 0.094 0.000 1.930 264 A HA -0.079 4.241 4.320 0.001 0.000 0.217 264 A C 2.314 179.855 177.584 -0.071 0.000 1.175 264 A CA 1.838 53.876 52.037 0.001 0.000 0.627 264 A CB -0.935 18.104 19.000 0.065 0.000 0.815 264 A HN 0.308 nan 8.150 nan 0.000 0.443 265 T N -0.500 114.023 114.554 -0.052 0.000 2.821 265 T HA -0.087 4.264 4.350 0.001 0.000 0.267 265 T C 2.012 176.582 174.700 -0.218 0.000 1.046 265 T CA 1.729 63.775 62.100 -0.091 0.000 1.139 265 T CB -0.115 68.729 68.868 -0.040 0.000 0.871 265 T HN 0.469 nan 8.240 nan 0.000 0.454 266 K N 1.154 121.355 120.400 -0.331 0.000 2.148 266 K HA -0.046 4.275 4.320 0.001 0.000 0.204 266 K C 2.183 178.629 176.600 -0.258 0.000 1.050 266 K CA 1.075 57.147 56.287 -0.358 0.000 0.942 266 K CB -0.058 32.105 32.500 -0.563 0.000 0.724 266 K HN 0.187 nan 8.250 nan 0.000 0.446 267 E N -0.151 119.904 120.200 -0.241 0.000 2.076 267 E HA 0.053 4.404 4.350 0.001 0.000 0.190 267 E C 1.683 178.028 176.600 -0.425 0.000 0.979 267 E CA 1.268 57.514 56.400 -0.256 0.000 0.807 267 E CB -0.346 29.236 29.700 -0.198 0.000 0.761 267 E HN 0.260 nan 8.360 nan 0.000 0.454 268 A N 1.443 123.982 122.820 -0.468 0.000 1.917 268 A HA -0.245 4.076 4.320 0.001 0.000 0.219 268 A C 2.313 179.526 177.584 -0.619 0.000 1.182 268 A CA 1.878 53.446 52.037 -0.783 0.000 0.633 268 A CB -0.672 18.102 19.000 -0.378 0.000 0.819 268 A HN 0.240 nan 8.150 nan 0.000 0.448 269 R N -0.542 119.752 120.500 -0.345 0.000 2.073 269 R HA -0.147 4.194 4.340 0.001 0.000 0.234 269 R C 2.484 178.644 176.300 -0.233 0.000 1.134 269 R CA 1.640 57.596 56.100 -0.239 0.000 0.952 269 R CB -0.380 29.817 30.300 -0.172 0.000 0.850 269 R HN 0.585 nan 8.270 nan 0.000 0.433 270 R N 0.400 120.757 120.500 -0.238 0.000 2.096 270 R HA -0.152 4.189 4.340 0.001 0.000 0.240 270 R C 2.304 178.493 176.300 -0.186 0.000 1.139 270 R CA 1.871 57.862 56.100 -0.181 0.000 0.952 270 R CB -0.083 30.121 30.300 -0.160 0.000 0.854 270 R HN 0.253 nan 8.270 nan 0.000 0.436 271 R N -0.496 119.821 120.500 -0.306 0.000 2.093 271 R HA 0.028 4.369 4.340 0.001 0.000 0.224 271 R C 2.364 178.612 176.300 -0.086 0.000 1.101 271 R CA 0.958 56.925 56.100 -0.222 0.000 0.979 271 R CB -0.240 29.863 30.300 -0.327 0.000 0.877 271 R HN 0.235 nan 8.270 nan 0.000 0.441 272 A N 0.936 123.638 122.820 -0.198 0.000 1.908 272 A HA -0.130 4.191 4.320 0.001 0.000 0.218 272 A C 2.336 179.927 177.584 0.011 0.000 1.181 272 A CA 1.489 53.565 52.037 0.064 0.000 0.627 272 A CB -0.540 18.472 19.000 0.020 0.000 0.818 272 A HN 0.105 nan 8.150 nan 0.000 0.445 273 V N -0.414 119.471 119.914 -0.049 0.000 2.379 273 V HA -0.172 3.948 4.120 0.001 0.000 0.245 273 V C 3.037 179.114 176.094 -0.028 0.000 1.044 273 V CA 1.807 64.082 62.300 -0.042 0.000 1.036 273 V CB -1.127 30.662 31.823 -0.057 0.000 0.664 273 V HN 0.610 nan 8.190 nan 0.000 0.453 274 A N -0.306 122.497 122.820 -0.029 0.000 1.930 274 A HA -0.201 4.120 4.320 0.001 0.000 0.217 274 A C 2.076 179.662 177.584 0.003 0.000 1.175 274 A CA 1.907 53.934 52.037 -0.016 0.000 0.627 274 A CB -0.284 18.704 19.000 -0.021 0.000 0.815 274 A HN 0.651 nan 8.150 nan 0.000 0.443 275 E N -1.499 118.718 120.200 0.029 0.000 2.473 275 E HA 0.105 4.456 4.350 0.001 0.000 0.204 275 E C -0.556 176.067 176.600 0.037 0.000 0.994 275 E CA -0.086 56.341 56.400 0.045 0.000 0.945 275 E CB 0.089 29.843 29.700 0.090 0.000 0.990 275 E HN 0.678 nan 8.360 nan 0.000 0.493 276 N N 2.439 121.159 118.700 0.033 0.000 2.696 276 N HA -0.218 4.523 4.740 0.001 0.000 0.256 276 N C -1.010 174.520 175.510 0.034 0.000 1.031 276 N CA 0.614 53.675 53.050 0.019 0.000 0.730 276 N CB -0.790 37.692 38.487 -0.009 0.000 0.894 276 N HN 0.337 nan 8.380 nan 0.000 0.544 277 Q N -1.397 118.445 119.800 0.070 0.000 2.379 277 Q HA 0.641 4.982 4.340 0.001 0.000 0.278 277 Q C -3.274 172.754 176.000 0.047 0.000 1.068 277 Q CA -2.016 53.803 55.803 0.026 0.000 0.816 277 Q CB 3.169 31.886 28.738 -0.035 0.000 1.387 277 Q HN -0.114 nan 8.270 nan 0.000 0.413 278 P HA 0.258 nan 4.420 nan 0.000 0.274 278 P C -1.250 175.920 177.300 -0.218 0.000 1.231 278 P CA -0.109 62.954 63.100 -0.061 0.000 0.790 278 P CB 0.497 32.188 31.700 -0.015 0.000 0.951 279 F N 0.910 120.804 119.950 -0.094 0.000 2.551 279 F HA 0.446 4.974 4.527 0.001 0.000 0.316 279 F C -0.005 175.776 175.800 -0.031 0.000 1.089 279 F CA -0.937 57.023 58.000 -0.066 0.000 0.915 279 F CB 1.905 40.853 39.000 -0.087 0.000 1.186 279 F HN 0.074 nan 8.300 nan 0.000 0.456 280 L N 4.721 125.979 121.223 0.058 0.000 2.333 280 L HA 0.698 5.039 4.340 0.001 0.000 0.280 280 L C -1.313 175.530 176.870 -0.046 0.000 1.004 280 L CA -0.359 54.488 54.840 0.012 0.000 0.820 280 L CB 1.059 43.025 42.059 -0.155 0.000 1.247 280 L HN 0.490 nan 8.230 nan 0.000 0.416 281 I N 4.372 124.859 120.570 -0.140 0.000 2.378 281 I HA 0.397 4.567 4.170 0.001 0.000 0.291 281 I C -0.386 175.448 176.117 -0.473 0.000 0.992 281 I CA -0.450 60.661 61.300 -0.316 0.000 1.154 281 I CB 1.807 39.526 38.000 -0.468 0.000 1.315 281 I HN 0.643 nan 8.210 nan 0.000 0.448 282 E N 5.938 125.937 120.200 -0.335 0.000 2.092 282 E HA 0.623 4.974 4.350 0.001 0.000 0.271 282 E C -1.032 175.388 176.600 -0.299 0.000 0.919 282 E CA -0.693 55.521 56.400 -0.310 0.000 0.760 282 E CB 1.384 30.989 29.700 -0.158 0.000 1.106 282 E HN 0.715 nan 8.360 nan 0.000 0.408 283 A N 5.991 128.594 122.820 -0.361 0.000 2.276 283 A HA 0.477 4.798 4.320 0.001 0.000 0.316 283 A C -0.288 177.237 177.584 -0.098 0.000 1.229 283 A CA -0.753 51.163 52.037 -0.201 0.000 0.851 283 A CB 0.594 19.520 19.000 -0.124 0.000 1.165 283 A HN 0.625 nan 8.150 nan 0.000 0.513 284 M N 2.984 122.532 119.600 -0.088 0.000 2.180 284 M HA 0.390 4.871 4.480 0.001 0.000 0.358 284 M C 0.442 176.653 176.300 -0.148 0.000 1.233 284 M CA 0.063 55.310 55.300 -0.089 0.000 1.114 284 M CB 0.287 32.834 32.600 -0.089 0.000 1.594 284 M HN 0.849 nan 8.290 nan 0.000 0.467 285 T N -0.350 114.123 114.554 -0.134 0.000 2.831 285 T HA 0.745 5.096 4.350 0.001 0.000 0.287 285 T C -0.930 173.647 174.700 -0.204 0.000 1.070 285 T CA -0.713 61.265 62.100 -0.203 0.000 1.010 285 T CB 1.294 70.141 68.868 -0.034 0.000 1.264 285 T HN 0.378 nan 8.240 nan 0.000 0.532 286 Y N 0.069 120.406 120.300 0.062 0.000 2.387 286 Y HA 0.579 5.129 4.550 0.001 0.000 0.330 286 Y C 0.956 176.912 175.900 0.093 0.000 1.133 286 Y CA -1.488 56.660 58.100 0.080 0.000 1.152 286 Y CB 1.077 39.572 38.460 0.059 0.000 1.215 286 Y HN 0.547 nan 8.280 nan 0.000 0.466 287 R N 3.673 124.351 120.500 0.298 0.000 2.248 287 R HA 0.451 4.792 4.340 0.001 0.000 0.328 287 R C -0.992 175.389 176.300 0.134 0.000 1.067 287 R CA 0.218 56.429 56.100 0.186 0.000 0.924 287 R CB -0.202 30.185 30.300 0.145 0.000 1.013 287 R HN 0.793 nan 8.270 nan 0.000 0.454 314 H N 1.810 120.975 119.070 0.157 0.000 2.930 314 H HA 0.374 4.931 4.556 0.001 0.000 0.371 314 H C -2.195 173.194 175.328 0.101 0.000 1.169 314 H CA -1.546 54.586 56.048 0.140 0.000 1.157 314 H CB 2.686 32.503 29.762 0.092 0.000 1.789 314 H HN -0.062 nan 8.280 nan 0.000 0.547 315 P HA -0.075 nan 4.420 nan 0.000 0.217 315 P C 1.652 179.059 177.300 0.179 0.000 1.150 315 P CA 0.989 64.095 63.100 0.010 0.000 0.832 315 P CB 0.750 32.391 31.700 -0.098 0.000 0.787 316 I N -0.369 120.481 120.570 0.467 0.000 2.233 316 I HA -0.184 3.986 4.170 0.001 0.000 0.243 316 I C 2.459 178.720 176.117 0.241 0.000 1.093 316 I CA 1.354 62.838 61.300 0.306 0.000 1.380 316 I CB -0.678 37.441 38.000 0.197 0.000 1.067 316 I HN -0.073 nan 8.210 nan 0.000 0.413 317 S N 0.248 116.068 115.700 0.200 0.000 2.368 317 S HA -0.214 4.257 4.470 0.001 0.000 0.225 317 S C 2.072 176.660 174.600 -0.019 0.000 1.030 317 S CA 1.294 59.515 58.200 0.036 0.000 0.999 317 S CB -0.332 62.931 63.200 0.105 0.000 0.844 317 S HN 0.331 nan 8.310 nan 0.000 0.459 318 R N 0.442 121.031 120.500 0.149 0.000 2.070 318 R HA -0.071 4.270 4.340 0.001 0.000 0.233 318 R C 2.310 178.677 176.300 0.112 0.000 1.137 318 R CA 1.298 57.514 56.100 0.192 0.000 0.945 318 R CB -0.464 29.914 30.300 0.130 0.000 0.845 318 R HN 0.311 nan 8.270 nan 0.000 0.430 319 L N 1.359 122.609 121.223 0.045 0.000 2.083 319 L HA -0.142 4.199 4.340 0.001 0.000 0.209 319 L C 2.412 179.267 176.870 -0.026 0.000 1.083 319 L CA 1.705 56.547 54.840 0.002 0.000 0.752 319 L CB -0.572 41.481 42.059 -0.009 0.000 0.899 319 L HN 0.128 nan 8.230 nan 0.000 0.433 320 R N -1.594 118.847 120.500 -0.099 0.000 2.091 320 R HA -0.201 4.139 4.340 0.001 0.000 0.238 320 R C 2.295 178.499 176.300 -0.159 0.000 1.136 320 R CA 1.629 57.552 56.100 -0.294 0.000 0.959 320 R CB -0.331 29.863 30.300 -0.178 0.000 0.856 320 R HN 0.547 nan 8.270 nan 0.000 0.437 321 H N -1.134 117.965 119.070 0.049 0.000 2.387 321 H HA -0.178 4.378 4.556 0.001 0.000 0.299 321 H C 1.771 177.119 175.328 0.033 0.000 1.090 321 H CA 1.633 57.708 56.048 0.046 0.000 1.332 321 H CB -0.631 29.168 29.762 0.061 0.000 1.386 321 H HN 0.333 nan 8.280 nan 0.000 0.516 322 Y N 1.758 122.103 120.300 0.075 0.000 2.128 322 Y HA -0.218 4.333 4.550 0.001 0.000 0.284 322 Y C 2.538 178.400 175.900 -0.063 0.000 1.154 322 Y CA 1.228 59.339 58.100 0.019 0.000 1.149 322 Y CB -0.628 37.883 38.460 0.085 0.000 0.976 322 Y HN -0.002 nan 8.280 nan 0.000 0.505 323 L N -0.517 120.700 121.223 -0.010 0.000 2.013 323 L HA -0.261 4.080 4.340 0.001 0.000 0.212 323 L C 1.956 178.772 176.870 -0.089 0.000 1.073 323 L CA 1.330 56.141 54.840 -0.049 0.000 0.753 323 L CB -0.735 41.282 42.059 -0.070 0.000 0.890 323 L HN 0.227 nan 8.230 nan 0.000 0.432 324 L N -0.971 120.239 121.223 -0.023 0.000 2.660 324 L HA 0.003 4.344 4.340 0.001 0.000 0.238 324 L C 1.791 178.619 176.870 -0.069 0.000 1.161 324 L CA 0.620 55.469 54.840 0.016 0.000 0.937 324 L CB -0.063 42.046 42.059 0.084 0.000 1.122 324 L HN 0.063 nan 8.230 nan 0.000 0.435 325 S N -1.796 113.779 115.700 -0.209 0.000 2.564 325 S HA 0.052 4.523 4.470 0.001 0.000 0.231 325 S C 1.633 175.997 174.600 -0.393 0.000 1.067 325 S CA -0.149 57.899 58.200 -0.252 0.000 0.908 325 S CB 0.246 63.293 63.200 -0.255 0.000 0.809 325 S HN 0.334 nan 8.310 nan 0.000 0.491 326 Q N 0.804 120.197 119.800 -0.678 0.000 2.435 326 Q HA 0.191 4.532 4.340 0.001 0.000 0.207 326 Q C 1.232 176.908 176.000 -0.541 0.000 0.956 326 Q CA 0.716 55.966 55.803 -0.922 0.000 0.917 326 Q CB -0.293 27.194 28.738 -2.084 0.000 0.997 326 Q HN 0.617 nan 8.270 nan 0.000 0.497 327 G N 0.076 108.728 108.800 -0.247 0.000 2.182 327 G HA2 -0.182 3.778 3.960 0.001 0.000 0.248 327 G HA3 -0.182 3.778 3.960 0.001 0.000 0.248 327 G C -0.026 175.042 174.900 0.280 0.000 1.042 327 G CA 0.222 45.335 45.100 0.021 0.000 0.775 327 G HN 0.301 nan 8.290 nan 0.000 0.501 328 W N -0.783 120.538 121.300 0.036 0.000 3.220 328 W HA 0.569 5.230 4.660 0.002 0.000 0.328 328 W C 0.965 177.643 176.519 0.265 0.000 1.205 328 W CA -1.136 56.267 57.345 0.096 0.000 1.773 328 W CB -0.212 29.279 29.460 0.052 0.000 1.086 328 W HN 0.376 nan 8.180 nan 0.000 0.622 329 W N 1.399 122.763 121.300 0.107 0.000 3.059 329 W HA 0.293 4.953 4.660 0.001 0.000 0.329 329 W C -1.569 174.954 176.519 0.006 0.000 1.246 329 W CA -0.629 56.726 57.345 0.018 0.000 1.190 329 W CB 1.494 30.908 29.460 -0.077 0.000 1.423 329 W HN -0.107 nan 8.180 nan 0.000 0.571 330 D N -0.305 119.926 120.400 -0.282 0.000 2.692 330 D HA 0.148 4.789 4.640 0.001 0.000 0.303 330 D C 0.198 176.315 176.300 -0.304 0.000 1.278 330 D CA -0.415 53.473 54.000 -0.186 0.000 0.852 330 D CB 0.688 41.412 40.800 -0.128 0.000 1.375 330 D HN 0.120 nan 8.370 nan 0.000 0.453 331 E N -0.194 119.919 120.200 -0.145 0.000 2.152 331 E HA -0.120 4.231 4.350 0.001 0.000 0.192 331 E C 1.300 177.815 176.600 -0.141 0.000 0.983 331 E CA 0.847 57.188 56.400 -0.098 0.000 0.818 331 E CB 0.090 29.769 29.700 -0.035 0.000 0.758 331 E HN 0.614 nan 8.360 nan 0.000 0.467 332 E N 0.380 120.477 120.200 -0.171 0.000 2.047 332 E HA -0.174 4.177 4.350 0.001 0.000 0.191 332 E C 2.032 178.491 176.600 -0.234 0.000 0.987 332 E CA 0.804 57.111 56.400 -0.155 0.000 0.799 332 E CB 0.121 29.746 29.700 -0.125 0.000 0.752 332 E HN 0.292 nan 8.360 nan 0.000 0.449 333 Q N 0.187 119.714 119.800 -0.456 0.000 2.124 333 Q HA -0.228 4.113 4.340 0.001 0.000 0.202 333 Q C 2.060 177.696 176.000 -0.608 0.000 0.977 333 Q CA 1.544 56.918 55.803 -0.716 0.000 0.850 333 Q CB -0.088 27.816 28.738 -1.390 0.000 0.901 333 Q HN 0.140 nan 8.270 nan 0.000 0.429 334 E N 1.360 121.237 120.200 -0.538 0.000 2.077 334 E HA -0.189 4.162 4.350 0.001 0.000 0.193 334 E C 1.565 178.285 176.600 0.199 0.000 0.989 334 E CA 1.470 57.971 56.400 0.168 0.000 0.800 334 E CB 0.098 29.954 29.700 0.260 0.000 0.746 334 E HN 0.164 nan 8.360 nan 0.000 0.452 335 K N -0.335 120.091 120.400 0.045 0.000 2.026 335 K HA -0.071 4.250 4.320 0.001 0.000 0.208 335 K C 2.161 178.797 176.600 0.060 0.000 1.048 335 K CA 1.239 57.552 56.287 0.043 0.000 0.929 335 K CB -0.239 32.261 32.500 -0.001 0.000 0.713 335 K HN 0.220 nan 8.250 nan 0.000 0.439 336 A N 0.984 123.837 122.820 0.055 0.000 1.930 336 A HA -0.179 4.142 4.320 0.001 0.000 0.217 336 A C 1.903 179.603 177.584 0.193 0.000 1.175 336 A CA 0.986 53.073 52.037 0.083 0.000 0.627 336 A CB -0.829 18.205 19.000 0.057 0.000 0.815 336 A HN 0.658 nan 8.150 nan 0.000 0.443 337 W N 0.557 121.915 121.300 0.097 0.000 2.418 337 W HA -0.100 4.561 4.660 0.001 0.000 0.292 337 W C 2.217 178.818 176.519 0.137 0.000 1.213 337 W CA 1.209 58.667 57.345 0.189 0.000 1.283 337 W CB -0.207 29.513 29.460 0.434 0.000 1.119 337 W HN 0.335 nan 8.180 nan 0.000 0.542 338 R N 1.269 121.772 120.500 0.006 0.000 2.091 338 R HA -0.238 4.103 4.340 0.001 0.000 0.238 338 R C 2.378 178.560 176.300 -0.196 0.000 1.136 338 R CA 2.127 58.134 56.100 -0.155 0.000 0.959 338 R CB -0.439 29.856 30.300 -0.008 0.000 0.856 338 R HN 0.117 nan 8.270 nan 0.000 0.437 339 K N 0.319 120.659 120.400 -0.100 0.000 2.025 339 K HA -0.208 4.113 4.320 0.001 0.000 0.207 339 K C 2.161 178.686 176.600 -0.124 0.000 1.049 339 K CA 1.664 57.898 56.287 -0.089 0.000 0.933 339 K CB -0.111 32.369 32.500 -0.033 0.000 0.714 339 K HN 0.163 nan 8.250 nan 0.000 0.438 340 Q N 0.161 119.888 119.800 -0.120 0.000 2.084 340 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 340 Q C 1.848 177.680 176.000 -0.280 0.000 0.978 340 Q CA 2.003 57.737 55.803 -0.116 0.000 0.844 340 Q CB 0.029 28.789 28.738 0.038 0.000 0.898 340 Q HN 0.324 nan 8.270 nan 0.000 0.426 341 S N 0.561 115.900 115.700 -0.602 0.000 2.368 341 S HA -0.157 4.314 4.470 0.001 0.000 0.225 341 S C 1.805 176.207 174.600 -0.331 0.000 1.030 341 S CA 1.223 59.034 58.200 -0.648 0.000 0.999 341 S CB -0.326 62.309 63.200 -0.940 0.000 0.844 341 S HN 0.381 nan 8.310 nan 0.000 0.459 342 R N 1.545 121.880 120.500 -0.275 0.000 2.073 342 R HA -0.084 4.256 4.340 0.001 0.000 0.234 342 R C 2.573 178.795 176.300 -0.130 0.000 1.134 342 R CA 1.428 57.420 56.100 -0.179 0.000 0.952 342 R CB -0.262 29.948 30.300 -0.150 0.000 0.850 342 R HN 0.364 nan 8.270 nan 0.000 0.433 343 R N 1.000 121.430 120.500 -0.115 0.000 2.083 343 R HA -0.175 4.166 4.340 0.001 0.000 0.237 343 R C 1.900 178.167 176.300 -0.055 0.000 1.137 343 R CA 2.067 58.124 56.100 -0.071 0.000 0.951 343 R CB -0.162 30.106 30.300 -0.053 0.000 0.851 343 R HN 0.186 nan 8.270 nan 0.000 0.434 344 K N -0.022 120.335 120.400 -0.071 0.000 2.057 344 K HA -0.071 4.250 4.320 0.001 0.000 0.207 344 K C 2.081 178.667 176.600 -0.023 0.000 1.049 344 K CA 1.542 57.806 56.287 -0.037 0.000 0.931 344 K CB -0.010 32.470 32.500 -0.034 0.000 0.714 344 K HN 0.057 nan 8.250 nan 0.000 0.440 345 V N 1.275 121.159 119.914 -0.050 0.000 2.358 345 V HA -0.226 3.895 4.120 0.001 0.000 0.246 345 V C 2.259 178.368 176.094 0.026 0.000 1.047 345 V CA 1.372 63.662 62.300 -0.018 0.000 1.035 345 V CB -0.306 31.477 31.823 -0.067 0.000 0.658 345 V HN 0.343 nan 8.190 nan 0.000 0.452 346 M N -0.350 119.244 119.600 -0.011 0.000 2.229 346 M HA -0.129 4.352 4.480 0.001 0.000 0.264 346 M C 2.175 178.524 176.300 0.081 0.000 1.063 346 M CA 1.492 56.809 55.300 0.027 0.000 1.114 346 M CB -1.121 31.460 32.600 -0.031 0.000 1.387 346 M HN 0.553 nan 8.290 nan 0.000 0.420 347 E N 0.247 120.468 120.200 0.035 0.000 2.077 347 E HA -0.160 4.191 4.350 0.001 0.000 0.193 347 E C 1.916 178.533 176.600 0.027 0.000 0.989 347 E CA 1.460 57.874 56.400 0.023 0.000 0.800 347 E CB 0.111 29.814 29.700 0.004 0.000 0.746 347 E HN 0.403 nan 8.360 nan 0.000 0.452 348 A N 0.524 123.371 122.820 0.045 0.000 1.930 348 A HA -0.126 4.195 4.320 0.001 0.000 0.217 348 A C 1.979 179.588 177.584 0.042 0.000 1.175 348 A CA 1.075 53.134 52.037 0.037 0.000 0.627 348 A CB -0.839 18.197 19.000 0.060 0.000 0.815 348 A HN 0.497 nan 8.150 nan 0.000 0.443 349 F N 1.041 120.960 119.950 -0.051 0.000 2.102 349 F HA -0.165 4.363 4.527 0.001 0.000 0.298 349 F C 2.215 177.928 175.800 -0.145 0.000 1.105 349 F CA 2.268 60.228 58.000 -0.068 0.000 1.239 349 F CB -0.270 38.707 39.000 -0.038 0.000 0.991 349 F HN 0.357 nan 8.300 nan 0.000 0.474 350 E N -0.368 119.841 120.200 0.016 0.000 2.077 350 E HA -0.306 4.045 4.350 0.001 0.000 0.193 350 E C 2.199 178.671 176.600 -0.213 0.000 0.989 350 E CA 1.340 57.679 56.400 -0.103 0.000 0.800 350 E CB -0.415 29.294 29.700 0.014 0.000 0.746 350 E HN 0.594 nan 8.360 nan 0.000 0.452 351 Q N 0.731 120.437 119.800 -0.156 0.000 2.124 351 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 351 Q C 2.089 177.938 176.000 -0.251 0.000 0.977 351 Q CA 1.482 57.188 55.803 -0.160 0.000 0.850 351 Q CB -0.113 28.566 28.738 -0.099 0.000 0.901 351 Q HN 0.234 nan 8.270 nan 0.000 0.429 352 A N 0.796 123.410 122.820 -0.344 0.000 1.969 352 A HA -0.151 4.170 4.320 0.001 0.000 0.218 352 A C 1.755 178.886 177.584 -0.755 0.000 1.169 352 A CA 1.318 53.081 52.037 -0.457 0.000 0.635 352 A CB -0.351 18.398 19.000 -0.419 0.000 0.810 352 A HN 0.516 nan 8.150 nan 0.000 0.445 353 E N -0.427 119.211 120.200 -0.937 0.000 2.208 353 E HA -0.177 4.174 4.350 0.001 0.000 0.193 353 E C 2.210 178.502 176.600 -0.513 0.000 0.988 353 E CA 1.095 56.946 56.400 -0.915 0.000 0.828 353 E CB -0.115 29.099 29.700 -0.809 0.000 0.763 353 E HN 0.817 nan 8.360 nan 0.000 0.478 354 R N 1.391 121.665 120.500 -0.375 0.000 2.153 354 R HA 0.053 4.394 4.340 0.001 0.000 0.218 354 R C 0.694 176.879 176.300 -0.192 0.000 1.072 354 R CA 0.383 56.341 56.100 -0.238 0.000 0.990 354 R CB -0.148 30.059 30.300 -0.155 0.000 0.889 354 R HN -0.164 nan 8.270 nan 0.000 0.452 355 K N 2.566 122.843 120.400 -0.205 0.000 2.355 355 K HA 0.149 4.470 4.320 0.001 0.000 0.270 355 K C -2.159 174.367 176.600 -0.123 0.000 1.003 355 K CA -1.826 54.382 56.287 -0.132 0.000 0.957 355 K CB 0.481 32.905 32.500 -0.126 0.000 0.939 355 K HN 0.083 nan 8.250 nan 0.000 0.482 356 P HA 0.058 nan 4.420 nan 0.000 0.274 356 P C -0.796 176.426 177.300 -0.131 0.000 1.256 356 P CA -0.280 62.792 63.100 -0.047 0.000 0.795 356 P CB 0.593 32.299 31.700 0.011 0.000 1.038 357 K N 0.553 120.790 120.400 -0.273 0.000 2.098 357 K HA 0.465 4.785 4.320 0.001 0.000 0.244 357 K C -2.165 174.372 176.600 -0.104 0.000 1.014 357 K CA -2.178 53.913 56.287 -0.327 0.000 0.917 357 K CB -0.977 30.987 32.500 -0.893 0.000 1.072 357 K HN 0.297 nan 8.250 nan 0.000 0.477 358 P HA 0.048 nan 4.420 nan 0.000 0.274 358 P C -0.244 177.208 177.300 0.253 0.000 1.256 358 P CA -0.500 62.672 63.100 0.120 0.000 0.795 358 P CB 0.335 32.101 31.700 0.110 0.000 1.038 359 N N 1.522 120.336 118.700 0.189 0.000 2.454 359 N HA -0.009 4.732 4.740 0.001 0.000 0.260 359 N C -1.556 174.069 175.510 0.193 0.000 1.218 359 N CA -1.124 52.043 53.050 0.195 0.000 0.904 359 N CB -0.024 38.538 38.487 0.126 0.000 1.065 359 N HN 0.149 nan 8.380 nan 0.000 0.462 360 P HA -0.069 nan 4.420 nan 0.000 0.223 360 P C 0.722 178.098 177.300 0.127 0.000 1.144 360 P CA 0.815 63.950 63.100 0.058 0.000 0.783 360 P CB 0.287 31.935 31.700 -0.086 0.000 0.771 361 N N -0.605 118.194 118.700 0.166 0.000 2.348 361 N HA -0.087 4.653 4.740 0.001 0.000 0.185 361 N C 1.430 177.095 175.510 0.258 0.000 1.019 361 N CA 0.859 54.059 53.050 0.250 0.000 0.880 361 N CB -0.612 37.963 38.487 0.147 0.000 0.965 361 N HN 0.258 nan 8.380 nan 0.000 0.437 362 L N 0.487 121.804 121.223 0.157 0.000 2.622 362 L HA -0.010 4.331 4.340 0.001 0.000 0.233 362 L C 2.101 179.002 176.870 0.052 0.000 1.156 362 L CA 0.035 54.943 54.840 0.114 0.000 0.866 362 L CB -0.272 41.844 42.059 0.096 0.000 0.980 362 L HN 0.155 nan 8.230 nan 0.000 0.448 363 L N -0.816 120.396 121.223 -0.018 0.000 2.127 363 L HA -0.221 4.120 4.340 0.001 0.000 0.211 363 L C 1.809 178.455 176.870 -0.373 0.000 1.089 363 L CA 1.696 56.368 54.840 -0.280 0.000 0.757 363 L CB -0.033 41.689 42.059 -0.561 0.000 0.899 363 L HN 0.150 nan 8.230 nan 0.000 0.434 364 F N -1.636 118.328 119.950 0.023 0.000 2.717 364 F HA 0.157 4.684 4.527 0.001 0.000 0.297 364 F C 1.621 177.444 175.800 0.039 0.000 1.113 364 F CA -0.033 57.984 58.000 0.028 0.000 1.319 364 F CB -0.140 38.875 39.000 0.025 0.000 1.097 364 F HN 0.005 nan 8.300 nan 0.000 0.595 365 S N -0.456 115.362 115.700 0.197 0.000 2.617 365 S HA 0.237 4.708 4.470 0.001 0.000 0.269 365 S C 0.235 174.888 174.600 0.088 0.000 1.292 365 S CA -0.419 57.864 58.200 0.139 0.000 1.010 365 S CB 1.150 64.418 63.200 0.113 0.000 0.944 365 S HN 0.342 nan 8.310 nan 0.000 0.536 366 D N -0.824 119.627 120.400 0.083 0.000 3.028 366 D HA -0.141 4.500 4.640 0.001 0.000 0.207 366 D C 0.952 177.258 176.300 0.010 0.000 1.100 366 D CA 0.957 54.987 54.000 0.051 0.000 0.995 366 D CB -1.942 38.880 40.800 0.036 0.000 1.108 366 D HN 0.346 nan 8.370 nan 0.000 0.421 367 V N -0.841 119.081 119.914 0.013 0.000 2.295 367 V HA -0.166 3.955 4.120 0.001 0.000 0.246 367 V C 1.211 177.111 176.094 -0.323 0.000 1.049 367 V CA 1.751 63.981 62.300 -0.117 0.000 1.024 367 V CB -0.280 31.523 31.823 -0.034 0.000 0.648 367 V HN 0.228 nan 8.190 nan 0.000 0.447 368 Y N -1.610 118.715 120.300 0.042 0.000 2.650 368 Y HA 0.326 4.877 4.550 0.001 0.000 0.331 368 Y C 1.378 177.301 175.900 0.037 0.000 1.082 368 Y CA -0.592 57.530 58.100 0.036 0.000 1.171 368 Y CB 1.069 39.549 38.460 0.035 0.000 1.326 368 Y HN -0.195 nan 8.280 nan 0.000 0.513 369 Q N 0.476 120.397 119.800 0.201 0.000 1.993 369 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 369 Q C 0.524 176.595 176.000 0.120 0.000 0.984 369 Q CA 1.457 57.334 55.803 0.123 0.000 0.837 369 Q CB -0.053 28.743 28.738 0.096 0.000 0.902 369 Q HN 0.750 nan 8.270 nan 0.000 0.423 370 E N 0.274 120.548 120.200 0.122 0.000 2.405 370 E HA 0.039 4.389 4.350 0.001 0.000 0.253 370 E C -0.548 176.124 176.600 0.120 0.000 1.257 370 E CA -0.237 56.217 56.400 0.090 0.000 0.960 370 E CB 0.477 30.208 29.700 0.050 0.000 1.077 370 E HN 0.269 nan 8.360 nan 0.000 0.512 371 M N 1.393 121.041 119.600 0.080 0.000 2.066 371 M HA 0.315 4.795 4.480 0.001 0.000 0.340 371 M C -2.423 173.896 176.300 0.033 0.000 1.053 371 M CA -2.142 53.212 55.300 0.089 0.000 0.983 371 M CB 1.630 34.275 32.600 0.076 0.000 1.520 371 M HN 0.196 nan 8.290 nan 0.000 0.428 372 P HA 0.062 nan 4.420 nan 0.000 0.267 372 P C -0.179 177.106 177.300 -0.024 0.000 1.200 372 P CA 0.128 63.194 63.100 -0.058 0.000 0.772 372 P CB 0.702 32.328 31.700 -0.123 0.000 0.855 373 A N 2.717 125.515 122.820 -0.036 0.000 1.972 373 A HA -0.225 4.096 4.320 0.001 0.000 0.219 373 A C 1.907 179.475 177.584 -0.027 0.000 1.169 373 A CA 1.430 53.449 52.037 -0.030 0.000 0.635 373 A CB -0.907 18.075 19.000 -0.030 0.000 0.810 373 A HN 0.517 nan 8.150 nan 0.000 0.446 374 Q N -1.207 118.581 119.800 -0.020 0.000 2.230 374 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 374 Q C 1.951 177.956 176.000 0.008 0.000 0.963 374 Q CA 0.957 56.756 55.803 -0.008 0.000 0.866 374 Q CB -0.290 28.447 28.738 -0.001 0.000 0.931 374 Q HN 0.603 nan 8.270 nan 0.000 0.452 375 L N 0.575 121.816 121.223 0.030 0.000 2.131 375 L HA -0.045 4.295 4.340 0.001 0.000 0.206 375 L C 2.436 179.285 176.870 -0.035 0.000 1.087 375 L CA 1.463 56.350 54.840 0.077 0.000 0.767 375 L CB -0.363 41.796 42.059 0.168 0.000 0.917 375 L HN 0.003 nan 8.230 nan 0.000 0.441 376 R N -0.266 120.199 120.500 -0.059 0.000 2.105 376 R HA -0.236 4.105 4.340 0.001 0.000 0.239 376 R C 2.404 178.601 176.300 -0.172 0.000 1.135 376 R CA 1.871 57.892 56.100 -0.132 0.000 0.967 376 R CB -0.206 30.050 30.300 -0.073 0.000 0.861 376 R HN 0.354 nan 8.270 nan 0.000 0.442 377 K N 0.299 120.634 120.400 -0.108 0.000 2.057 377 K HA -0.214 4.107 4.320 0.001 0.000 0.207 377 K C 2.015 178.536 176.600 -0.131 0.000 1.049 377 K CA 1.813 58.043 56.287 -0.096 0.000 0.931 377 K CB 0.022 32.492 32.500 -0.050 0.000 0.714 377 K HN 0.312 nan 8.250 nan 0.000 0.440 378 Q N 0.173 119.894 119.800 -0.133 0.000 2.124 378 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 378 Q C 2.216 177.959 176.000 -0.429 0.000 0.977 378 Q CA 1.628 57.360 55.803 -0.119 0.000 0.850 378 Q CB -0.002 28.792 28.738 0.094 0.000 0.901 378 Q HN 0.441 nan 8.270 nan 0.000 0.429 379 Q N 0.859 120.098 119.800 -0.935 0.000 2.084 379 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 379 Q C 1.518 177.213 176.000 -0.508 0.000 0.978 379 Q CA 1.343 56.341 55.803 -1.342 0.000 0.844 379 Q CB 0.166 28.191 28.738 -1.189 0.000 0.898 379 Q HN 0.407 nan 8.270 nan 0.000 0.426 380 E N -0.257 119.756 120.200 -0.312 0.000 2.106 380 E HA -0.156 4.194 4.350 0.001 0.000 0.192 380 E C 2.030 178.571 176.600 -0.100 0.000 0.984 380 E CA 1.058 57.365 56.400 -0.156 0.000 0.806 380 E CB -0.086 29.547 29.700 -0.112 0.000 0.750 380 E HN 0.206 nan 8.360 nan 0.000 0.458 381 S N 0.760 116.401 115.700 -0.098 0.000 2.356 381 S HA -0.167 4.304 4.470 0.001 0.000 0.223 381 S C 1.987 176.593 174.600 0.010 0.000 1.032 381 S CA 0.958 59.140 58.200 -0.029 0.000 1.005 381 S CB -0.169 63.016 63.200 -0.024 0.000 0.867 381 S HN 0.207 nan 8.310 nan 0.000 0.449 382 L N 1.881 123.096 121.223 -0.014 0.000 2.046 382 L HA 0.087 4.428 4.340 0.001 0.000 0.208 382 L C 2.487 179.378 176.870 0.035 0.000 1.077 382 L CA 2.159 57.024 54.840 0.041 0.000 0.747 382 L CB -1.272 40.863 42.059 0.126 0.000 0.896 382 L HN 0.333 nan 8.230 nan 0.000 0.432 383 A N -0.424 122.388 122.820 -0.014 0.000 1.908 383 A HA -0.230 4.091 4.320 0.001 0.000 0.218 383 A C 2.446 180.033 177.584 0.004 0.000 1.181 383 A CA 1.878 53.907 52.037 -0.015 0.000 0.627 383 A CB -0.571 18.406 19.000 -0.038 0.000 0.818 383 A HN 0.510 nan 8.150 nan 0.000 0.445 384 R N -1.911 118.601 120.500 0.020 0.000 2.096 384 R HA -0.154 4.187 4.340 0.001 0.000 0.235 384 R C 2.245 178.593 176.300 0.079 0.000 1.127 384 R CA 1.598 57.719 56.100 0.036 0.000 0.968 384 R CB -0.504 29.822 30.300 0.044 0.000 0.861 384 R HN 0.805 nan 8.270 nan 0.000 0.440 385 H N 0.851 119.939 119.070 0.031 0.000 2.353 385 H HA -0.043 4.513 4.556 0.001 0.000 0.300 385 H C 1.859 177.246 175.328 0.098 0.000 1.090 385 H CA 1.591 57.704 56.048 0.108 0.000 1.327 385 H CB -0.105 29.670 29.762 0.021 0.000 1.383 385 H HN 0.058 nan 8.280 nan 0.000 0.508 386 L N -0.083 121.127 121.223 -0.021 0.000 2.217 386 L HA -0.139 4.201 4.340 0.001 0.000 0.211 386 L C 2.452 179.279 176.870 -0.071 0.000 1.107 386 L CA 0.972 55.748 54.840 -0.107 0.000 0.783 386 L CB -0.391 41.602 42.059 -0.110 0.000 0.919 386 L HN 0.435 nan 8.230 nan 0.000 0.442 387 Q N -0.609 119.157 119.800 -0.057 0.000 2.124 387 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 387 Q C 2.048 177.978 176.000 -0.117 0.000 0.977 387 Q CA 1.994 57.757 55.803 -0.067 0.000 0.850 387 Q CB -0.040 28.667 28.738 -0.051 0.000 0.901 387 Q HN 0.471 nan 8.270 nan 0.000 0.429 388 T N -1.008 113.437 114.554 -0.183 0.000 2.939 388 T HA -0.022 4.329 4.350 0.001 0.000 0.254 388 T C 0.582 174.982 174.700 -0.500 0.000 1.041 388 T CA 0.782 62.650 62.100 -0.386 0.000 1.142 388 T CB 0.030 68.572 68.868 -0.544 0.000 0.874 388 T HN 0.256 nan 8.240 nan 0.000 0.452 389 Y N 0.519 120.734 120.300 -0.140 0.000 2.584 389 Y HA 0.436 4.987 4.550 0.001 0.000 0.254 389 Y C 2.137 178.142 175.900 0.175 0.000 1.177 389 Y CA -0.938 57.182 58.100 0.035 0.000 1.216 389 Y CB -0.110 38.306 38.460 -0.074 0.000 1.172 389 Y HN 0.201 nan 8.280 nan 0.000 0.529 390 G N 0.942 109.820 108.800 0.129 0.000 2.462 390 G HA2 -0.310 3.651 3.960 0.001 0.000 0.220 390 G HA3 -0.310 3.651 3.960 0.001 0.000 0.220 390 G C 1.503 176.504 174.900 0.167 0.000 1.121 390 G CA 1.183 46.382 45.100 0.165 0.000 0.758 390 G HN 0.639 nan 8.290 nan 0.000 0.559 391 E N -0.059 120.130 120.200 -0.018 0.000 2.331 391 E HA -0.195 4.155 4.350 0.001 0.000 0.199 391 E C 1.305 177.788 176.600 -0.194 0.000 1.008 391 E CA 0.971 57.277 56.400 -0.157 0.000 0.843 391 E CB -0.421 29.097 29.700 -0.303 0.000 0.761 391 E HN 0.538 nan 8.360 nan 0.000 0.507 392 H N -0.910 118.237 119.070 0.128 0.000 2.526 392 H HA 0.170 4.727 4.556 0.001 0.000 0.274 392 H C -0.516 174.578 175.328 -0.391 0.000 0.999 392 H CA 0.222 56.209 56.048 -0.102 0.000 1.157 392 H CB -0.093 29.579 29.762 -0.149 0.000 1.407 392 H HN 0.186 nan 8.280 nan 0.000 0.568 393 Y N 0.846 121.211 120.300 0.108 0.000 2.485 393 Y HA 0.293 4.843 4.550 0.001 0.000 0.345 393 Y C -1.893 174.041 175.900 0.057 0.000 0.998 393 Y CA -3.026 55.117 58.100 0.071 0.000 1.059 393 Y CB 1.486 39.973 38.460 0.045 0.000 1.234 393 Y HN -0.094 nan 8.280 nan 0.000 0.461 394 P HA 0.139 nan 4.420 nan 0.000 0.226 394 P C 0.320 177.792 177.300 0.286 0.000 1.783 394 P CA 0.396 63.627 63.100 0.219 0.000 0.980 394 P CB -0.155 31.709 31.700 0.273 0.000 1.967 395 L N -0.266 121.077 121.223 0.201 0.000 2.376 395 L HA -0.083 4.257 4.340 0.001 0.000 0.219 395 L C 1.669 178.672 176.870 0.220 0.000 1.133 395 L CA 0.961 55.911 54.840 0.185 0.000 0.816 395 L CB -0.367 41.754 42.059 0.104 0.000 0.933 395 L HN 0.067 nan 8.230 nan 0.000 0.449 396 D N -1.327 119.166 120.400 0.156 0.000 2.234 396 D HA -0.089 4.551 4.640 0.001 0.000 0.205 396 D C 1.558 177.808 176.300 -0.082 0.000 0.962 396 D CA 1.014 55.020 54.000 0.010 0.000 0.855 396 D CB 0.173 40.930 40.800 -0.072 0.000 0.951 396 D HN 0.236 nan 8.370 nan 0.000 0.500 397 H N -1.060 118.089 119.070 0.131 0.000 2.487 397 H HA 0.167 4.723 4.556 0.001 0.000 0.290 397 H C -0.469 174.781 175.328 -0.130 0.000 1.081 397 H CA -0.150 55.891 56.048 -0.013 0.000 1.116 397 H CB -0.175 29.535 29.762 -0.087 0.000 1.560 397 H HN 0.031 nan 8.280 nan 0.000 0.548 398 F N 0.864 120.877 119.950 0.105 0.000 2.443 398 F HA 0.148 4.676 4.527 0.001 0.000 0.335 398 F C 0.905 176.740 175.800 0.058 0.000 1.104 398 F CA -1.068 56.982 58.000 0.083 0.000 1.013 398 F CB 1.130 40.177 39.000 0.078 0.000 1.136 398 F HN -0.002 nan 8.300 nan 0.000 0.470 399 D N 3.243 123.760 120.400 0.194 0.000 2.400 399 D HA 0.060 4.700 4.640 0.001 0.000 0.238 399 D C 0.251 176.631 176.300 0.134 0.000 1.157 399 D CA 0.226 54.301 54.000 0.126 0.000 0.889 399 D CB 0.596 41.451 40.800 0.092 0.000 1.199 399 D HN 0.550 nan 8.370 nan 0.000 0.436 400 K N 0.000 120.451 120.400 0.086 0.000 2.780 400 K HA 0.000 4.321 4.320 0.001 0.000 0.191 400 K CA 0.000 56.326 56.287 0.065 0.000 0.838 400 K CB 0.000 32.531 32.500 0.052 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543