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 3o8u_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSXX XGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDYGXXXX XXXXXXXXXA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.385 176.300 0.141 0.000 0.893 5 R CA 0.000 56.183 56.100 0.139 0.000 0.921 5 R CB 0.000 30.385 30.300 0.142 0.000 0.687 6 P HA 0.143 nan 4.420 nan 0.000 0.272 6 P C -0.751 176.637 177.300 0.148 0.000 1.240 6 P CA -0.360 62.768 63.100 0.046 0.000 0.791 6 P CB 0.650 32.258 31.700 -0.152 0.000 0.978 7 T N -1.091 113.496 114.554 0.056 0.000 2.832 7 T HA 0.438 4.908 4.350 0.199 0.000 0.296 7 T C -0.453 174.298 174.700 0.085 0.000 0.968 7 T CA -0.484 61.699 62.100 0.139 0.000 1.107 7 T CB -0.290 68.633 68.868 0.092 0.000 0.916 7 T HN 0.064 nan 8.240 nan 0.000 0.517 8 F N 3.804 123.763 119.950 0.015 0.000 2.421 8 F HA 0.503 5.149 4.527 0.199 0.000 0.337 8 F C 0.012 175.852 175.800 0.067 0.000 1.105 8 F CA -1.218 56.768 58.000 -0.023 0.000 1.049 8 F CB 1.208 40.184 39.000 -0.040 0.000 1.139 8 F HN 0.730 nan 8.300 nan 0.000 0.479 9 Y N 0.443 120.814 120.300 0.117 0.000 2.446 9 Y HA 0.863 5.533 4.550 0.199 0.000 0.338 9 Y C -0.755 175.230 175.900 0.142 0.000 1.055 9 Y CA -1.656 56.506 58.100 0.104 0.000 1.101 9 Y CB 0.960 39.448 38.460 0.046 0.000 1.221 9 Y HN 0.474 nan 8.280 nan 0.000 0.460 10 R N 2.196 122.868 120.500 0.287 0.000 2.536 10 R HA 0.570 5.029 4.340 0.199 0.000 0.279 10 R C -0.907 175.564 176.300 0.286 0.000 1.001 10 R CA -0.696 55.537 56.100 0.222 0.000 1.027 10 R CB 1.497 31.907 30.300 0.183 0.000 1.096 10 R HN 0.889 nan 8.270 nan 0.000 0.502 11 Q N 0.092 120.046 119.800 0.257 0.000 2.630 11 Q HA 0.310 4.769 4.340 0.199 0.000 0.295 11 Q C -1.567 174.576 176.000 0.237 0.000 0.944 11 Q CA -0.694 55.255 55.803 0.245 0.000 0.766 11 Q CB 2.465 31.363 28.738 0.267 0.000 1.471 11 Q HN 0.570 nan 8.270 nan 0.000 0.416 12 E N 1.616 121.924 120.200 0.179 0.000 2.218 12 E HA 0.479 4.949 4.350 0.199 0.000 0.263 12 E C -1.693 174.980 176.600 0.122 0.000 0.879 12 E CA -0.331 56.175 56.400 0.177 0.000 0.762 12 E CB 1.207 30.983 29.700 0.128 0.000 1.166 12 E HN 0.428 nan 8.360 nan 0.000 0.415 13 L N 4.398 125.711 121.223 0.151 0.000 2.406 13 L HA 0.381 4.840 4.340 0.199 0.000 0.270 13 L C -0.663 176.273 176.870 0.109 0.000 0.982 13 L CA -0.837 54.029 54.840 0.044 0.000 0.843 13 L CB 1.441 43.397 42.059 -0.172 0.000 1.225 13 L HN 0.555 nan 8.230 nan 0.000 0.412 14 N N 3.639 122.381 118.700 0.070 0.000 2.696 14 N HA -0.201 4.658 4.740 0.199 0.000 0.256 14 N C 0.441 176.008 175.510 0.095 0.000 1.031 14 N CA 0.719 53.812 53.050 0.073 0.000 0.730 14 N CB -0.717 37.810 38.487 0.066 0.000 0.894 14 N HN 0.685 nan 8.380 nan 0.000 0.544 15 K N -3.901 116.553 120.400 0.091 0.000 3.495 15 K HA -0.213 4.227 4.320 0.199 0.000 0.315 15 K C -0.301 176.365 176.600 0.111 0.000 1.301 15 K CA 1.884 58.223 56.287 0.086 0.000 0.985 15 K CB -1.836 30.700 32.500 0.059 0.000 1.244 15 K HN 0.615 nan 8.250 nan 0.000 0.433 16 T N 1.142 115.798 114.554 0.170 0.000 2.882 16 T HA 0.418 4.887 4.350 0.199 0.000 0.287 16 T C 0.384 175.262 174.700 0.296 0.000 0.992 16 T CA -0.704 61.517 62.100 0.202 0.000 1.076 16 T CB 1.987 71.018 68.868 0.271 0.000 0.961 16 T HN 0.122 nan 8.240 nan 0.000 0.490 17 I N 2.738 123.411 120.570 0.171 0.000 2.331 17 I HA 0.394 4.683 4.170 0.199 0.000 0.292 17 I C -1.595 174.629 176.117 0.178 0.000 0.998 17 I CA -1.066 60.353 61.300 0.198 0.000 1.267 17 I CB 0.733 38.800 38.000 0.112 0.000 1.386 17 I HN 0.753 nan 8.210 nan 0.000 0.476 18 W N 7.301 128.690 121.300 0.148 0.000 2.463 18 W HA 0.407 5.186 4.660 0.198 0.000 0.316 18 W C -0.456 176.109 176.519 0.077 0.000 1.004 18 W CA -0.580 56.877 57.345 0.186 0.000 1.309 18 W CB 1.038 30.579 29.460 0.135 0.000 1.288 18 W HN 0.397 nan 8.180 nan 0.000 0.423 19 E N 2.731 123.085 120.200 0.256 0.000 2.114 19 E HA 0.542 5.011 4.350 0.199 0.000 0.266 19 E C -0.491 176.123 176.600 0.024 0.000 0.896 19 E CA -0.915 55.563 56.400 0.130 0.000 0.750 19 E CB 1.534 31.363 29.700 0.215 0.000 1.121 19 E HN 0.211 nan 8.360 nan 0.000 0.413 20 V N -0.593 119.158 119.914 -0.271 0.000 3.001 20 V HA 0.624 4.864 4.120 0.199 0.000 0.314 20 V C -2.882 172.625 176.094 -0.979 0.000 1.099 20 V CA -3.223 58.733 62.300 -0.574 0.000 0.989 20 V CB 1.678 33.287 31.823 -0.357 0.000 1.040 20 V HN 0.377 nan 8.190 nan 0.000 0.434 21 P HA 0.156 nan 4.420 nan 0.000 0.267 21 P C 0.599 177.622 177.300 -0.462 0.000 1.200 21 P CA 0.201 62.614 63.100 -1.145 0.000 0.772 21 P CB 0.348 31.413 31.700 -1.059 0.000 0.855 22 E N 3.007 123.086 120.200 -0.203 0.000 2.267 22 E HA -0.274 4.196 4.350 0.199 0.000 0.197 22 E C 1.798 178.359 176.600 -0.066 0.000 0.998 22 E CA 0.593 57.040 56.400 0.079 0.000 0.830 22 E CB -0.508 29.210 29.700 0.030 0.000 0.751 22 E HN 0.321 nan 8.360 nan 0.000 0.491 23 R N 0.814 121.129 120.500 -0.308 0.000 2.140 23 R HA -0.187 4.272 4.340 0.199 0.000 0.250 23 R C -0.029 175.988 176.300 -0.473 0.000 1.150 23 R CA 1.375 57.179 56.100 -0.492 0.000 0.966 23 R CB -0.288 29.514 30.300 -0.829 0.000 0.869 23 R HN 0.279 nan 8.270 nan 0.000 0.445 24 Y N 0.564 120.847 120.300 -0.029 0.000 2.326 24 Y HA 0.333 5.003 4.550 0.200 0.000 0.337 24 Y C 0.082 176.086 175.900 0.173 0.000 1.023 24 Y CA -0.796 57.328 58.100 0.040 0.000 1.143 24 Y CB 1.587 40.042 38.460 -0.008 0.000 1.183 24 Y HN 0.121 nan 8.280 nan 0.000 0.485 25 Q N 0.768 120.752 119.800 0.307 0.000 2.528 25 Q HA 0.403 4.862 4.340 0.199 0.000 0.289 25 Q C -0.699 175.419 176.000 0.196 0.000 1.091 25 Q CA -1.110 54.838 55.803 0.241 0.000 0.797 25 Q CB 1.707 30.529 28.738 0.139 0.000 1.466 25 Q HN 0.709 nan 8.270 nan 0.000 0.436 26 N N -0.257 118.507 118.700 0.108 0.000 2.754 26 N HA -0.216 4.643 4.740 0.199 0.000 0.248 26 N C -1.235 174.299 175.510 0.040 0.000 1.093 26 N CA -0.204 52.878 53.050 0.052 0.000 0.699 26 N CB -1.171 37.336 38.487 0.033 0.000 1.016 26 N HN 0.229 nan 8.380 nan 0.000 0.552 27 L N 1.298 122.543 121.223 0.036 0.000 2.534 27 L HA 0.101 4.560 4.340 0.199 0.000 0.271 27 L C 0.690 177.485 176.870 -0.124 0.000 1.178 27 L CA 0.872 55.672 54.840 -0.066 0.000 0.907 27 L CB 0.601 42.586 42.059 -0.124 0.000 1.164 27 L HN 0.328 nan 8.230 nan 0.000 0.482 28 S N 4.566 120.183 115.700 -0.138 0.000 2.647 28 S HA 0.703 5.293 4.470 0.199 0.000 0.300 28 S C -2.735 171.770 174.600 -0.159 0.000 1.129 28 S CA -1.670 56.452 58.200 -0.129 0.000 1.029 28 S CB 1.887 65.044 63.200 -0.071 0.000 1.007 28 S HN 0.243 nan 8.310 nan 0.000 0.484 29 P HA 0.123 nan 4.420 nan 0.000 0.265 29 P C 0.236 177.478 177.300 -0.097 0.000 1.187 29 P CA -0.251 62.760 63.100 -0.149 0.000 0.766 29 P CB 0.813 32.452 31.700 -0.101 0.000 0.820 30 V N 1.585 121.447 119.914 -0.087 0.000 3.251 30 V HA 0.395 4.634 4.120 0.199 0.000 0.239 30 V C 0.831 176.863 176.094 -0.103 0.000 1.332 30 V CA 0.892 63.139 62.300 -0.089 0.000 1.224 30 V CB 0.383 32.151 31.823 -0.093 0.000 1.004 30 V HN 0.720 nan 8.190 nan 0.000 0.464 31 G N -1.001 107.751 108.800 -0.080 0.000 2.706 31 G HA2 0.674 4.753 3.960 0.199 0.000 0.297 31 G HA3 0.674 4.753 3.960 0.199 0.000 0.297 31 G C -1.234 173.656 174.900 -0.017 0.000 1.403 31 G CA -0.069 44.977 45.100 -0.090 0.000 0.954 31 G HN 0.043 nan 8.290 nan 0.000 0.500 37 S N -0.682 115.030 115.700 0.020 0.000 2.501 37 S HA 0.821 5.411 4.470 0.199 0.000 0.301 37 S C -0.499 174.303 174.600 0.337 0.000 1.096 37 S CA -0.890 57.415 58.200 0.175 0.000 1.063 37 S CB 2.178 65.551 63.200 0.288 0.000 1.042 37 S HN 0.948 nan 8.310 nan 0.000 0.494 38 V N 1.509 121.567 119.914 0.240 0.000 2.495 38 V HA 0.480 4.720 4.120 0.199 0.000 0.298 38 V C -0.275 175.854 176.094 0.059 0.000 1.031 38 V CA -0.627 61.794 62.300 0.201 0.000 0.871 38 V CB 1.225 33.088 31.823 0.068 0.000 0.988 38 V HN 1.148 nan 8.190 nan 0.000 0.432 39 C N 3.372 122.649 119.300 -0.038 0.000 2.529 39 C HA 0.872 5.452 4.460 0.199 0.000 0.329 39 C C 0.778 175.707 174.990 -0.101 0.000 1.194 39 C CA -0.718 58.166 59.018 -0.224 0.000 1.779 39 C CB 1.390 28.781 27.740 -0.581 0.000 2.322 39 C HN 1.014 nan 8.230 nan 0.000 0.500 40 A N 1.728 124.494 122.820 -0.090 0.000 2.302 40 A HA 0.872 5.311 4.320 0.199 0.000 0.285 40 A C -0.089 177.479 177.584 -0.027 0.000 1.105 40 A CA 0.101 52.113 52.037 -0.041 0.000 0.816 40 A CB 0.440 19.424 19.000 -0.027 0.000 1.067 40 A HN 1.582 nan 8.150 nan 0.000 0.489 41 A N 0.324 123.162 122.820 0.030 0.000 2.609 41 A HA 0.652 5.092 4.320 0.199 0.000 0.291 41 A C -1.384 176.312 177.584 0.188 0.000 1.096 41 A CA -0.468 51.632 52.037 0.105 0.000 0.684 41 A CB 0.723 19.790 19.000 0.113 0.000 1.282 41 A HN 1.434 nan 8.150 nan 0.000 0.412 42 F N 1.496 121.498 119.950 0.087 0.000 2.404 42 F HA 0.497 5.143 4.527 0.199 0.000 0.354 42 F C -0.139 175.739 175.800 0.131 0.000 1.122 42 F CA -0.475 57.575 58.000 0.083 0.000 1.080 42 F CB 1.111 40.136 39.000 0.041 0.000 1.131 42 F HN 0.545 nan 8.300 nan 0.000 0.471 43 D N 4.174 124.350 120.400 -0.372 0.000 2.352 43 D HA 0.063 4.823 4.640 0.199 0.000 0.245 43 D C 1.242 177.246 176.300 -0.493 0.000 1.224 43 D CA 0.137 53.993 54.000 -0.239 0.000 0.879 43 D CB 1.336 42.088 40.800 -0.080 0.000 1.057 43 D HN 0.723 nan 8.370 nan 0.000 0.491 44 T N 1.190 115.600 114.554 -0.241 0.000 2.995 44 T HA -0.082 4.387 4.350 0.199 0.000 0.269 44 T C 1.637 176.266 174.700 -0.117 0.000 1.091 44 T CA 0.718 62.769 62.100 -0.083 0.000 1.128 44 T CB 0.092 68.977 68.868 0.029 0.000 0.891 44 T HN 0.284 nan 8.240 nan 0.000 0.492 45 K N 1.041 121.336 120.400 -0.176 0.000 2.057 45 K HA -0.056 4.384 4.320 0.199 0.000 0.206 45 K C 2.465 179.006 176.600 -0.098 0.000 1.050 45 K CA 1.818 58.031 56.287 -0.124 0.000 0.935 45 K CB -0.125 32.296 32.500 -0.131 0.000 0.715 45 K HN 0.662 nan 8.250 nan 0.000 0.439 46 T N -4.659 109.813 114.554 -0.136 0.000 2.985 46 T HA 0.201 4.670 4.350 0.199 0.000 0.254 46 T C 1.218 175.836 174.700 -0.136 0.000 1.021 46 T CA 0.424 62.465 62.100 -0.099 0.000 0.957 46 T CB 0.925 69.758 68.868 -0.059 0.000 1.047 46 T HN 0.271 nan 8.240 nan 0.000 0.511 47 G N 1.520 110.136 108.800 -0.306 0.000 2.153 47 G HA2 -0.209 3.870 3.960 0.199 0.000 0.252 47 G HA3 -0.209 3.870 3.960 0.199 0.000 0.252 47 G C -0.146 174.539 174.900 -0.358 0.000 0.994 47 G CA 0.545 45.426 45.100 -0.363 0.000 0.698 47 G HN 0.660 nan 8.290 nan 0.000 0.521 48 L N -1.026 119.982 121.223 -0.358 0.000 2.332 48 L HA 0.717 5.176 4.340 0.199 0.000 0.269 48 L C 1.010 177.774 176.870 -0.177 0.000 1.016 48 L CA -1.361 53.404 54.840 -0.125 0.000 0.809 48 L CB 1.080 43.172 42.059 0.055 0.000 1.280 48 L HN 0.034 nan 8.230 nan 0.000 0.447 49 R N 0.639 121.117 120.500 -0.036 0.000 2.390 49 R HA 0.512 4.972 4.340 0.199 0.000 0.291 49 R C -0.684 175.563 176.300 -0.087 0.000 1.070 49 R CA -0.461 55.630 56.100 -0.015 0.000 1.014 49 R CB 1.192 31.499 30.300 0.013 0.000 1.007 49 R HN 0.494 nan 8.270 nan 0.000 0.466 50 V N -0.992 118.907 119.914 -0.025 0.000 3.113 50 V HA 0.919 5.158 4.120 0.199 0.000 0.316 50 V C -0.450 175.630 176.094 -0.023 0.000 1.125 50 V CA -1.246 61.040 62.300 -0.024 0.000 1.026 50 V CB 1.965 33.802 31.823 0.023 0.000 1.080 50 V HN 0.795 nan 8.190 nan 0.000 0.444 51 A N 1.621 124.433 122.820 -0.013 0.000 2.303 51 A HA 0.828 5.268 4.320 0.199 0.000 0.320 51 A C -0.684 176.911 177.584 0.018 0.000 1.192 51 A CA -0.626 51.420 52.037 0.016 0.000 0.821 51 A CB 1.333 20.370 19.000 0.061 0.000 1.188 51 A HN 1.290 nan 8.150 nan 0.000 0.492 52 V N 3.179 123.122 119.914 0.049 0.000 2.384 52 V HA 0.393 4.632 4.120 0.199 0.000 0.287 52 V C 0.174 176.441 176.094 0.289 0.000 1.020 52 V CA -0.659 61.718 62.300 0.127 0.000 0.850 52 V CB 1.380 33.313 31.823 0.183 0.000 0.987 52 V HN 0.879 nan 8.190 nan 0.000 0.436 53 K N 4.611 125.117 120.400 0.177 0.000 2.213 53 K HA 0.413 4.852 4.320 0.199 0.000 0.270 53 K C -0.370 176.207 176.600 -0.038 0.000 1.002 53 K CA -0.677 55.696 56.287 0.143 0.000 0.868 53 K CB 1.156 33.688 32.500 0.054 0.000 1.093 53 K HN 0.662 nan 8.250 nan 0.000 0.454 54 K N 5.578 125.850 120.400 -0.214 0.000 2.248 54 K HA 0.139 4.579 4.320 0.199 0.000 0.281 54 K C -0.586 175.693 176.600 -0.535 0.000 1.054 54 K CA -0.712 55.133 56.287 -0.737 0.000 0.903 54 K CB 0.593 32.293 32.500 -1.333 0.000 1.077 54 K HN 0.411 nan 8.250 nan 0.000 0.474 55 L N 3.185 124.075 121.223 -0.554 0.000 2.455 55 L HA 0.067 4.526 4.340 0.199 0.000 0.272 55 L C 0.071 176.682 176.870 -0.431 0.000 1.174 55 L CA 0.735 55.316 54.840 -0.432 0.000 0.869 55 L CB 1.179 42.980 42.059 -0.430 0.000 1.130 55 L HN 0.572 nan 8.230 nan 0.000 0.474 56 S N 5.528 121.027 115.700 -0.336 0.000 2.448 56 S HA 0.261 4.850 4.470 0.199 0.000 0.279 56 S C -0.094 174.345 174.600 -0.269 0.000 1.195 56 S CA -0.631 57.405 58.200 -0.273 0.000 1.051 56 S CB 0.130 63.211 63.200 -0.199 0.000 0.948 56 S HN 0.491 nan 8.310 nan 0.000 0.493 57 R N 1.946 122.307 120.500 -0.232 0.000 2.965 57 R HA -0.143 4.317 4.340 0.199 0.000 0.245 57 R C -2.323 173.846 176.300 -0.218 0.000 0.861 57 R CA 0.197 56.197 56.100 -0.165 0.000 0.614 57 R CB -1.643 28.638 30.300 -0.032 0.000 1.229 57 R HN 0.519 nan 8.270 nan 0.000 0.503 58 P HA -0.089 nan 4.420 nan 0.000 0.222 58 P C 0.450 177.344 177.300 -0.676 0.000 1.153 58 P CA 1.115 63.779 63.100 -0.726 0.000 0.798 58 P CB 0.118 31.124 31.700 -1.156 0.000 0.796 59 F N -0.523 119.384 119.950 -0.072 0.000 2.908 59 F HA 0.393 5.040 4.527 0.199 0.000 0.328 59 F C 2.055 177.849 175.800 -0.011 0.000 1.211 59 F CA -0.680 57.299 58.000 -0.034 0.000 1.291 59 F CB -0.519 38.428 39.000 -0.089 0.000 0.962 59 F HN -0.133 nan 8.300 nan 0.000 0.505 60 Q N 0.704 120.572 119.800 0.113 0.000 2.137 60 Q HA -0.022 4.437 4.340 0.199 0.000 0.198 60 Q C 0.813 176.792 176.000 -0.034 0.000 0.960 60 Q CA 1.135 56.953 55.803 0.025 0.000 0.847 60 Q CB 0.444 29.175 28.738 -0.012 0.000 0.915 60 Q HN 0.491 nan 8.270 nan 0.000 0.448 61 S N -2.214 113.450 115.700 -0.060 0.000 2.740 61 S HA 0.350 4.940 4.470 0.199 0.000 0.300 61 S C 0.869 175.503 174.600 0.058 0.000 1.147 61 S CA -0.836 57.332 58.200 -0.055 0.000 0.871 61 S CB 0.295 63.382 63.200 -0.187 0.000 1.173 61 S HN 0.222 nan 8.310 nan 0.000 0.510 62 I N 0.554 121.169 120.570 0.076 0.000 2.315 62 I HA -0.104 4.186 4.170 0.199 0.000 0.248 62 I C 1.873 178.038 176.117 0.079 0.000 1.117 62 I CA 1.202 62.600 61.300 0.163 0.000 1.404 62 I CB -0.323 37.791 38.000 0.190 0.000 1.071 62 I HN 0.591 nan 8.210 nan 0.000 0.419 63 I N -0.295 120.301 120.570 0.043 0.000 2.353 63 I HA -0.262 4.027 4.170 0.199 0.000 0.248 63 I C 2.523 178.691 176.117 0.085 0.000 1.119 63 I CA 1.074 62.393 61.300 0.032 0.000 1.417 63 I CB -0.535 37.490 38.000 0.041 0.000 1.078 63 I HN 0.250 nan 8.210 nan 0.000 0.421 64 H N 0.949 119.986 119.070 -0.055 0.000 2.326 64 H HA -0.035 4.640 4.556 0.198 0.000 0.301 64 H C 2.333 177.605 175.328 -0.092 0.000 1.081 64 H CA 1.382 57.381 56.048 -0.082 0.000 1.334 64 H CB -0.466 29.247 29.762 -0.081 0.000 1.385 64 H HN 0.280 nan 8.280 nan 0.000 0.504 65 A N 0.795 123.691 122.820 0.127 0.000 1.908 65 A HA -0.212 4.227 4.320 0.199 0.000 0.218 65 A C 2.305 179.817 177.584 -0.120 0.000 1.181 65 A CA 1.936 54.091 52.037 0.197 0.000 0.627 65 A CB -0.440 18.779 19.000 0.365 0.000 0.818 65 A HN 0.402 nan 8.150 nan 0.000 0.445 66 K N -0.591 119.475 120.400 -0.557 0.000 2.097 66 K HA -0.121 4.319 4.320 0.199 0.000 0.205 66 K C 2.308 178.689 176.600 -0.365 0.000 1.050 66 K CA 1.247 56.910 56.287 -1.039 0.000 0.938 66 K CB -0.167 31.686 32.500 -1.078 0.000 0.718 66 K HN 0.442 nan 8.250 nan 0.000 0.442 67 R N 0.035 120.423 120.500 -0.187 0.000 2.092 67 R HA -0.092 4.367 4.340 0.199 0.000 0.231 67 R C 1.828 178.068 176.300 -0.100 0.000 1.119 67 R CA 1.934 57.973 56.100 -0.101 0.000 0.970 67 R CB -0.242 29.999 30.300 -0.098 0.000 0.864 67 R HN 0.174 nan 8.270 nan 0.000 0.440 68 T N 0.005 114.495 114.554 -0.107 0.000 2.674 68 T HA -0.225 4.245 4.350 0.199 0.000 0.265 68 T C 1.398 176.105 174.700 0.011 0.000 1.039 68 T CA 1.699 63.742 62.100 -0.095 0.000 1.150 68 T CB -0.532 68.226 68.868 -0.184 0.000 0.864 68 T HN 0.410 nan 8.240 nan 0.000 0.427 69 Y N 2.081 122.346 120.300 -0.058 0.000 2.165 69 Y HA -0.210 4.459 4.550 0.198 0.000 0.286 69 Y C 2.784 178.550 175.900 -0.223 0.000 1.155 69 Y CA 1.772 59.820 58.100 -0.086 0.000 1.164 69 Y CB -0.128 38.287 38.460 -0.074 0.000 0.978 69 Y HN -0.012 nan 8.280 nan 0.000 0.513 70 R N 0.381 120.759 120.500 -0.204 0.000 2.096 70 R HA -0.277 4.183 4.340 0.199 0.000 0.240 70 R C 2.231 178.481 176.300 -0.084 0.000 1.139 70 R CA 2.125 58.167 56.100 -0.097 0.000 0.952 70 R CB -0.414 29.994 30.300 0.179 0.000 0.854 70 R HN 0.461 nan 8.270 nan 0.000 0.436 71 E N 0.693 120.841 120.200 -0.088 0.000 2.031 71 E HA -0.182 4.288 4.350 0.199 0.000 0.193 71 E C 2.050 178.592 176.600 -0.097 0.000 0.994 71 E CA 1.424 57.773 56.400 -0.086 0.000 0.800 71 E CB -0.419 29.219 29.700 -0.103 0.000 0.752 71 E HN 0.407 nan 8.360 nan 0.000 0.447 72 L N 0.057 121.210 121.223 -0.117 0.000 1.989 72 L HA -0.202 4.258 4.340 0.199 0.000 0.211 72 L C 2.643 179.450 176.870 -0.105 0.000 1.071 72 L CA 1.470 56.252 54.840 -0.096 0.000 0.749 72 L CB -0.305 41.719 42.059 -0.058 0.000 0.890 72 L HN 0.209 nan 8.230 nan 0.000 0.431 73 R N -0.177 120.174 120.500 -0.247 0.000 2.096 73 R HA -0.197 4.263 4.340 0.199 0.000 0.240 73 R C 2.178 178.507 176.300 0.048 0.000 1.139 73 R CA 1.329 57.319 56.100 -0.183 0.000 0.952 73 R CB -1.034 28.958 30.300 -0.513 0.000 0.854 73 R HN 0.408 nan 8.270 nan 0.000 0.436 74 L N 0.572 121.807 121.223 0.020 0.000 1.955 74 L HA -0.225 4.234 4.340 0.199 0.000 0.213 74 L C 2.528 179.372 176.870 -0.043 0.000 1.072 74 L CA 1.458 56.264 54.840 -0.056 0.000 0.755 74 L CB -0.461 41.573 42.059 -0.041 0.000 0.888 74 L HN 0.177 nan 8.230 nan 0.000 0.432 75 L N -0.611 120.600 121.223 -0.021 0.000 2.079 75 L HA -0.268 4.192 4.340 0.199 0.000 0.210 75 L C 2.526 179.439 176.870 0.072 0.000 1.081 75 L CA 1.393 56.235 54.840 0.004 0.000 0.752 75 L CB -0.498 41.548 42.059 -0.022 0.000 0.896 75 L HN 0.260 nan 8.230 nan 0.000 0.433 76 K N -1.224 119.241 120.400 0.108 0.000 2.283 76 K HA -0.199 4.240 4.320 0.199 0.000 0.202 76 K C 1.920 178.622 176.600 0.170 0.000 1.048 76 K CA 0.994 57.395 56.287 0.190 0.000 0.948 76 K CB -0.096 32.531 32.500 0.211 0.000 0.742 76 K HN 0.291 nan 8.250 nan 0.000 0.458 77 H N -0.242 118.844 119.070 0.026 0.000 2.465 77 H HA 0.152 4.828 4.556 0.199 0.000 0.289 77 H C 0.151 175.512 175.328 0.055 0.000 1.022 77 H CA 0.291 56.344 56.048 0.007 0.000 1.340 77 H CB 0.380 30.047 29.762 -0.158 0.000 1.437 77 H HN -0.104 nan 8.280 nan 0.000 0.539 78 M N 1.854 121.503 119.600 0.083 0.000 2.364 78 M HA 0.074 4.674 4.480 0.199 0.000 0.342 78 M C -0.566 175.749 176.300 0.025 0.000 1.601 78 M CA 0.891 56.263 55.300 0.120 0.000 1.156 78 M CB -0.041 32.600 32.600 0.068 0.000 1.912 78 M HN 0.181 nan 8.290 nan 0.000 0.460 79 K N 3.043 123.433 120.400 -0.016 0.000 2.920 79 K HA 0.346 4.785 4.320 0.199 0.000 0.175 79 K C -1.152 175.254 176.600 -0.324 0.000 1.099 79 K CA -0.326 55.893 56.287 -0.113 0.000 0.939 79 K CB 1.061 33.530 32.500 -0.051 0.000 1.148 79 K HN 0.661 nan 8.250 nan 0.000 0.613 80 H N -0.637 118.121 119.070 -0.521 0.000 3.046 80 H HA 0.145 4.822 4.556 0.200 0.000 0.363 80 H C 0.286 175.407 175.328 -0.344 0.000 1.203 80 H CA -0.480 55.196 56.048 -0.619 0.000 1.169 80 H CB 1.571 30.614 29.762 -1.198 0.000 1.851 80 H HN 0.259 nan 8.280 nan 0.000 0.546 81 E N 1.848 121.724 120.200 -0.540 0.000 2.160 81 E HA -0.162 4.307 4.350 0.199 0.000 0.195 81 E C 0.258 176.823 176.600 -0.058 0.000 0.991 81 E CA 1.348 57.591 56.400 -0.261 0.000 0.810 81 E CB 0.057 29.577 29.700 -0.299 0.000 0.742 81 E HN 0.568 nan 8.360 nan 0.000 0.466 82 N N -0.140 118.679 118.700 0.199 0.000 2.235 82 N HA 0.081 4.941 4.740 0.199 0.000 0.209 82 N C -1.167 174.336 175.510 -0.012 0.000 1.122 82 N CA -0.229 52.866 53.050 0.075 0.000 0.845 82 N CB 1.231 39.736 38.487 0.031 0.000 1.004 82 N HN -0.156 nan 8.380 nan 0.000 0.499 83 V N 1.092 121.001 119.914 -0.009 0.000 2.709 83 V HA 0.287 4.527 4.120 0.199 0.000 0.308 83 V C 0.159 176.220 176.094 -0.056 0.000 1.062 83 V CA -1.248 61.010 62.300 -0.071 0.000 0.901 83 V CB 2.512 34.268 31.823 -0.111 0.000 1.003 83 V HN 0.135 nan 8.190 nan 0.000 0.425 84 I N 2.983 123.519 120.570 -0.056 0.000 2.996 84 I HA 0.264 4.554 4.170 0.199 0.000 0.311 84 I C 0.769 176.870 176.117 -0.027 0.000 1.219 84 I CA 1.036 62.309 61.300 -0.046 0.000 1.452 84 I CB 0.361 38.315 38.000 -0.077 0.000 1.319 84 I HN 0.823 nan 8.210 nan 0.000 0.564 85 G N 7.662 116.459 108.800 -0.004 0.000 2.452 85 G HA2 0.472 4.551 3.960 0.199 0.000 0.324 85 G HA3 0.472 4.551 3.960 0.199 0.000 0.324 85 G C -0.960 173.974 174.900 0.056 0.000 1.214 85 G CA -0.819 44.292 45.100 0.019 0.000 0.947 85 G HN 0.622 nan 8.290 nan 0.000 0.478 86 L N 2.343 123.627 121.223 0.102 0.000 2.361 86 L HA 0.121 4.580 4.340 0.199 0.000 0.278 86 L C 0.888 177.907 176.870 0.249 0.000 1.113 86 L CA -0.674 54.247 54.840 0.136 0.000 0.849 86 L CB 1.294 43.462 42.059 0.181 0.000 1.155 86 L HN 0.436 nan 8.230 nan 0.000 0.452 87 L N 2.759 124.088 121.223 0.176 0.000 2.202 87 L HA 0.237 4.696 4.340 0.199 0.000 0.205 87 L C 0.267 177.326 176.870 0.316 0.000 1.083 87 L CA 1.247 56.231 54.840 0.241 0.000 0.790 87 L CB -0.180 41.983 42.059 0.174 0.000 0.942 87 L HN 0.609 nan 8.230 nan 0.000 0.452 88 D N -2.545 117.889 120.400 0.057 0.000 2.663 88 D HA 0.393 5.153 4.640 0.199 0.000 0.233 88 D C -1.629 174.433 176.300 -0.397 0.000 1.240 88 D CA -0.178 53.763 54.000 -0.099 0.000 0.774 88 D CB 2.207 43.168 40.800 0.268 0.000 1.443 88 D HN -0.273 nan 8.370 nan 0.000 0.441 89 V N 3.282 122.886 119.914 -0.517 0.000 2.733 89 V HA 0.891 5.130 4.120 0.199 0.000 0.306 89 V C -1.644 174.429 176.094 -0.035 0.000 1.084 89 V CA -0.484 61.597 62.300 -0.365 0.000 0.905 89 V CB 1.146 32.693 31.823 -0.459 0.000 1.010 89 V HN 0.510 nan 8.190 nan 0.000 0.424 90 F N 2.700 122.705 119.950 0.092 0.000 2.643 90 F HA 0.914 5.561 4.527 0.200 0.000 0.314 90 F C -0.611 175.406 175.800 0.361 0.000 1.096 90 F CA -0.714 57.420 58.000 0.222 0.000 0.953 90 F CB 1.759 40.930 39.000 0.286 0.000 1.345 90 F HN 0.541 nan 8.300 nan 0.000 0.468 91 T N 0.622 115.534 114.554 0.598 0.000 2.906 91 T HA 0.549 5.019 4.350 0.199 0.000 0.295 91 T C -2.410 172.452 174.700 0.269 0.000 1.061 91 T CA -2.061 60.366 62.100 0.545 0.000 1.000 91 T CB 1.890 71.079 68.868 0.535 0.000 1.103 91 T HN 0.507 nan 8.240 nan 0.000 0.486 92 P HA 0.257 nan 4.420 nan 0.000 0.241 92 P C 0.011 177.130 177.300 -0.302 0.000 1.191 92 P CA 0.020 62.781 63.100 -0.564 0.000 0.771 92 P CB -0.095 31.487 31.700 -0.197 0.000 0.929 93 A N 0.369 123.192 122.820 0.005 0.000 2.407 93 A HA 0.235 4.675 4.320 0.199 0.000 0.248 93 A C 1.396 179.007 177.584 0.044 0.000 1.082 93 A CA -0.115 51.962 52.037 0.068 0.000 0.785 93 A CB 0.372 19.508 19.000 0.227 0.000 1.020 93 A HN -0.127 nan 8.150 nan 0.000 0.489 94 R N 0.020 120.538 120.500 0.030 0.000 2.282 94 R HA 0.101 4.560 4.340 0.199 0.000 0.195 94 R C 0.416 176.763 176.300 0.078 0.000 0.909 94 R CA 1.147 57.278 56.100 0.051 0.000 1.039 94 R CB -0.066 30.247 30.300 0.022 0.000 1.015 94 R HN 0.898 nan 8.270 nan 0.000 0.513 95 S N -1.283 114.420 115.700 0.005 0.000 2.667 95 S HA 0.229 4.819 4.470 0.199 0.000 0.292 95 S C 0.792 175.136 174.600 -0.426 0.000 1.126 95 S CA -0.845 57.292 58.200 -0.105 0.000 0.881 95 S CB 1.233 64.390 63.200 -0.072 0.000 1.132 95 S HN -0.012 nan 8.310 nan 0.000 0.492 96 L N 0.516 121.344 121.223 -0.658 0.000 2.275 96 L HA 0.004 4.463 4.340 0.199 0.000 0.215 96 L C 1.768 178.470 176.870 -0.279 0.000 1.119 96 L CA 1.986 56.360 54.840 -0.777 0.000 0.790 96 L CB -1.190 40.541 42.059 -0.546 0.000 0.919 96 L HN 0.825 nan 8.230 nan 0.000 0.443 97 E N 0.363 120.457 120.200 -0.176 0.000 2.072 97 E HA -0.168 4.301 4.350 0.199 0.000 0.190 97 E C 1.922 178.497 176.600 -0.041 0.000 0.982 97 E CA 1.176 57.523 56.400 -0.088 0.000 0.803 97 E CB -0.049 29.611 29.700 -0.066 0.000 0.755 97 E HN 0.522 nan 8.360 nan 0.000 0.453 98 E N -0.311 119.877 120.200 -0.021 0.000 2.481 98 E HA -0.022 4.448 4.350 0.199 0.000 0.195 98 E C -0.263 176.400 176.600 0.105 0.000 1.047 98 E CA -0.323 56.094 56.400 0.028 0.000 0.867 98 E CB 0.018 29.734 29.700 0.026 0.000 0.858 98 E HN 0.099 nan 8.360 nan 0.000 0.513 99 F N 1.865 121.762 119.950 -0.088 0.000 2.519 99 F HA 0.037 4.684 4.527 0.199 0.000 0.375 99 F C 0.766 176.638 175.800 0.119 0.000 1.084 99 F CA 0.137 58.135 58.000 -0.003 0.000 1.147 99 F CB 0.093 39.017 39.000 -0.127 0.000 1.088 99 F HN -0.152 nan 8.300 nan 0.000 0.555 100 N N 2.950 121.627 118.700 -0.038 0.000 2.008 100 N HA 0.014 4.873 4.740 0.199 0.000 0.228 100 N C -1.087 174.296 175.510 -0.211 0.000 1.375 100 N CA 0.083 53.069 53.050 -0.105 0.000 0.856 100 N CB 0.716 39.189 38.487 -0.023 0.000 1.096 100 N HN 0.523 nan 8.380 nan 0.000 0.489 101 D N 0.660 120.983 120.400 -0.129 0.000 2.457 101 D HA 0.406 5.165 4.640 0.199 0.000 0.240 101 D C -0.525 175.703 176.300 -0.119 0.000 1.041 101 D CA -0.319 53.547 54.000 -0.224 0.000 0.861 101 D CB 3.377 44.070 40.800 -0.178 0.000 1.394 101 D HN -0.303 nan 8.370 nan 0.000 0.473 102 V N 2.145 121.835 119.914 -0.373 0.000 2.588 102 V HA 0.358 4.598 4.120 0.199 0.000 0.304 102 V C -1.249 174.504 176.094 -0.570 0.000 1.042 102 V CA -0.727 61.432 62.300 -0.236 0.000 0.877 102 V CB 1.409 33.139 31.823 -0.155 0.000 0.996 102 V HN 0.428 nan 8.190 nan 0.000 0.425 103 Y N 4.591 124.634 120.300 -0.428 0.000 2.409 103 Y HA 0.748 5.418 4.550 0.200 0.000 0.343 103 Y C -0.205 175.303 175.900 -0.653 0.000 0.973 103 Y CA -0.778 56.919 58.100 -0.671 0.000 1.064 103 Y CB 1.914 39.590 38.460 -1.307 0.000 1.207 103 Y HN 0.420 nan 8.280 nan 0.000 0.452 104 L N 4.073 125.128 121.223 -0.280 0.000 2.362 104 L HA 0.749 5.209 4.340 0.199 0.000 0.275 104 L C -1.062 175.716 176.870 -0.152 0.000 0.998 104 L CA -1.070 53.635 54.840 -0.225 0.000 0.820 104 L CB 1.756 43.720 42.059 -0.159 0.000 1.270 104 L HN 0.306 nan 8.230 nan 0.000 0.415 105 V N 1.424 121.255 119.914 -0.139 0.000 2.459 105 V HA 0.687 4.927 4.120 0.199 0.000 0.295 105 V C -0.026 176.060 176.094 -0.013 0.000 1.029 105 V CA -0.338 61.914 62.300 -0.080 0.000 0.874 105 V CB 1.793 33.561 31.823 -0.091 0.000 0.985 105 V HN 0.838 nan 8.190 nan 0.000 0.438 106 T N 1.496 116.057 114.554 0.012 0.000 2.841 106 T HA 0.359 4.828 4.350 0.199 0.000 0.296 106 T C -0.874 173.877 174.700 0.084 0.000 1.166 106 T CA -0.499 61.635 62.100 0.056 0.000 1.007 106 T CB 1.437 70.326 68.868 0.035 0.000 1.253 106 T HN 0.866 nan 8.240 nan 0.000 0.511 107 H N 2.624 121.708 119.070 0.023 0.000 2.886 107 H HA 0.212 4.888 4.556 0.199 0.000 0.329 107 H C -0.462 174.884 175.328 0.029 0.000 1.044 107 H CA -0.193 55.870 56.048 0.025 0.000 1.456 107 H CB 0.661 30.433 29.762 0.017 0.000 1.464 107 H HN 0.335 nan 8.280 nan 0.000 0.573 108 L N 7.150 128.094 121.223 -0.465 0.000 2.407 108 L HA 0.091 4.551 4.340 0.199 0.000 0.282 108 L C -0.270 176.393 176.870 -0.345 0.000 1.110 108 L CA 0.026 54.688 54.840 -0.297 0.000 0.863 108 L CB 0.083 42.026 42.059 -0.193 0.000 1.207 108 L HN 0.581 nan 8.230 nan 0.000 0.454 109 M N 3.848 123.396 119.600 -0.087 0.000 2.216 109 M HA 0.225 4.824 4.480 0.199 0.000 0.356 109 M C 1.535 177.839 176.300 0.008 0.000 1.205 109 M CA 0.048 55.354 55.300 0.011 0.000 1.122 109 M CB 0.976 33.619 32.600 0.071 0.000 1.571 109 M HN 0.714 nan 8.290 nan 0.000 0.464 110 G N 2.571 111.381 108.800 0.016 0.000 2.485 110 G HA2 0.094 4.173 3.960 0.199 0.000 0.221 110 G HA3 0.094 4.173 3.960 0.199 0.000 0.221 110 G C 0.466 175.378 174.900 0.020 0.000 1.115 110 G CA 1.081 46.189 45.100 0.014 0.000 0.751 110 G HN 0.842 nan 8.290 nan 0.000 0.567 111 A N -0.620 122.220 122.820 0.032 0.000 2.588 111 A HA 0.594 5.034 4.320 0.199 0.000 0.290 111 A C -1.550 176.064 177.584 0.050 0.000 1.136 111 A CA -0.123 51.934 52.037 0.032 0.000 0.681 111 A CB 0.996 20.009 19.000 0.023 0.000 1.282 111 A HN 0.213 nan 8.150 nan 0.000 0.421 112 D N -0.510 119.920 120.400 0.050 0.000 2.326 112 D HA 0.381 5.140 4.640 0.199 0.000 0.251 112 D C 0.775 177.089 176.300 0.024 0.000 1.023 112 D CA -0.747 53.290 54.000 0.061 0.000 0.966 112 D CB 0.750 41.609 40.800 0.098 0.000 1.156 112 D HN 0.330 nan 8.370 nan 0.000 0.494 113 L N 0.533 121.758 121.223 0.004 0.000 2.201 113 L HA -0.172 4.288 4.340 0.199 0.000 0.212 113 L C 1.715 178.581 176.870 -0.006 0.000 1.105 113 L CA 1.261 56.092 54.840 -0.015 0.000 0.775 113 L CB -0.494 41.537 42.059 -0.046 0.000 0.913 113 L HN 0.536 nan 8.230 nan 0.000 0.440 114 N N -0.309 118.392 118.700 0.002 0.000 2.142 114 N HA -0.261 4.599 4.740 0.199 0.000 0.186 114 N C 1.111 176.636 175.510 0.025 0.000 1.023 114 N CA 1.746 54.810 53.050 0.023 0.000 0.852 114 N CB -1.137 37.372 38.487 0.036 0.000 0.998 114 N HN 0.447 nan 8.380 nan 0.000 0.424 115 N N -0.031 118.679 118.700 0.017 0.000 2.571 115 N HA 0.086 4.946 4.740 0.199 0.000 0.189 115 N C 0.960 176.476 175.510 0.009 0.000 1.154 115 N CA -0.011 53.046 53.050 0.013 0.000 0.907 115 N CB 0.244 38.735 38.487 0.007 0.000 0.977 115 N HN 0.222 nan 8.380 nan 0.000 0.449 116 I N -0.195 120.378 120.570 0.006 0.000 2.810 116 I HA -0.032 4.258 4.170 0.199 0.000 0.262 116 I C 1.756 177.866 176.117 -0.012 0.000 1.131 116 I CA 0.805 62.102 61.300 -0.004 0.000 1.453 116 I CB -0.493 37.503 38.000 -0.007 0.000 1.161 116 I HN -0.057 nan 8.210 nan 0.000 0.444 117 V N 2.186 122.098 119.914 -0.003 0.000 3.217 117 V HA -0.142 4.097 4.120 0.199 0.000 0.264 117 V C 2.145 178.245 176.094 0.010 0.000 1.135 117 V CA 0.941 63.240 62.300 -0.002 0.000 1.142 117 V CB -1.096 30.735 31.823 0.012 0.000 0.754 117 V HN 0.435 nan 8.190 nan 0.000 0.484 118 K N 1.485 121.895 120.400 0.016 0.000 2.442 118 K HA -0.093 4.346 4.320 0.199 0.000 0.198 118 K C 1.506 178.114 176.600 0.013 0.000 1.042 118 K CA 1.689 57.989 56.287 0.023 0.000 0.958 118 K CB -0.942 31.574 32.500 0.027 0.000 0.766 118 K HN 0.685 nan 8.250 nan 0.000 0.474 119 C N -3.282 116.020 119.300 0.003 0.000 3.209 119 C HA 0.239 4.818 4.460 0.199 0.000 0.503 119 C C 0.230 175.214 174.990 -0.010 0.000 1.288 119 C CA -0.637 58.380 59.018 -0.001 0.000 2.491 119 C CB -0.349 27.391 27.740 0.000 0.000 3.186 119 C HN 0.265 nan 8.230 nan 0.000 0.484 120 Q N 3.623 123.410 119.800 -0.022 0.000 2.239 120 Q HA 0.164 4.623 4.340 0.199 0.000 0.286 120 Q C -0.044 175.927 176.000 -0.048 0.000 1.102 120 Q CA 0.811 56.588 55.803 -0.044 0.000 0.936 120 Q CB 0.501 29.192 28.738 -0.078 0.000 1.127 120 Q HN 0.698 nan 8.270 nan 0.000 0.380 121 K N 3.207 123.587 120.400 -0.035 0.000 2.349 121 K HA 0.221 4.660 4.320 0.199 0.000 0.289 121 K C -0.805 175.767 176.600 -0.045 0.000 1.064 121 K CA -0.281 55.991 56.287 -0.024 0.000 0.947 121 K CB 0.488 32.988 32.500 -0.001 0.000 1.007 121 K HN 0.400 nan 8.250 nan 0.000 0.478 122 L N 3.048 124.241 121.223 -0.050 0.000 2.371 122 L HA 0.150 4.609 4.340 0.199 0.000 0.272 122 L C 0.549 177.483 176.870 0.107 0.000 1.124 122 L CA -0.460 54.344 54.840 -0.060 0.000 0.816 122 L CB 1.139 43.178 42.059 -0.034 0.000 1.129 122 L HN 0.731 nan 8.230 nan 0.000 0.448 123 T N -0.057 114.680 114.554 0.305 0.000 2.816 123 T HA -0.014 4.456 4.350 0.199 0.000 0.282 123 T C 0.791 175.624 174.700 0.222 0.000 0.993 123 T CA -0.434 61.821 62.100 0.258 0.000 0.994 123 T CB 1.176 70.205 68.868 0.267 0.000 1.025 123 T HN 0.665 nan 8.240 nan 0.000 0.529 124 D N 0.229 120.723 120.400 0.156 0.000 2.149 124 D HA -0.135 4.624 4.640 0.199 0.000 0.198 124 D C 1.738 178.120 176.300 0.138 0.000 0.990 124 D CA 1.319 55.418 54.000 0.164 0.000 0.839 124 D CB -0.109 40.779 40.800 0.148 0.000 0.948 124 D HN 0.675 nan 8.370 nan 0.000 0.460 125 D N -1.379 119.070 120.400 0.082 0.000 2.144 125 D HA -0.200 4.559 4.640 0.199 0.000 0.199 125 D C 1.895 178.232 176.300 0.062 0.000 0.984 125 D CA 1.152 55.182 54.000 0.049 0.000 0.834 125 D CB -0.007 40.774 40.800 -0.032 0.000 0.955 125 D HN 0.334 nan 8.370 nan 0.000 0.465 126 H N -0.390 118.755 119.070 0.125 0.000 2.290 126 H HA -0.092 4.584 4.556 0.199 0.000 0.298 126 H C 2.395 177.797 175.328 0.124 0.000 1.087 126 H CA 1.557 57.687 56.048 0.136 0.000 1.291 126 H CB -0.472 29.352 29.762 0.103 0.000 1.369 126 H HN 0.139 nan 8.280 nan 0.000 0.492 127 V N 1.449 121.515 119.914 0.255 0.000 2.287 127 V HA -0.286 3.954 4.120 0.199 0.000 0.248 127 V C 2.517 178.753 176.094 0.237 0.000 1.053 127 V CA 1.802 64.238 62.300 0.226 0.000 1.027 127 V CB -0.654 31.317 31.823 0.246 0.000 0.646 127 V HN 0.398 nan 8.190 nan 0.000 0.447 128 Q N -0.996 118.877 119.800 0.122 0.000 2.045 128 Q HA -0.254 4.205 4.340 0.199 0.000 0.206 128 Q C 2.201 178.258 176.000 0.095 0.000 0.991 128 Q CA 2.366 58.158 55.803 -0.018 0.000 0.851 128 Q CB -0.354 28.293 28.738 -0.152 0.000 0.911 128 Q HN 0.636 nan 8.270 nan 0.000 0.418 129 F N 0.918 120.653 119.950 -0.360 0.000 2.113 129 F HA -0.109 4.539 4.527 0.200 0.000 0.297 129 F C 1.776 177.474 175.800 -0.170 0.000 1.103 129 F CA 1.119 58.750 58.000 -0.615 0.000 1.248 129 F CB -0.280 38.346 39.000 -0.622 0.000 0.999 129 F HN -0.033 nan 8.300 nan 0.000 0.475 130 L N -0.276 120.848 121.223 -0.164 0.000 2.017 130 L HA -0.245 4.214 4.340 0.199 0.000 0.208 130 L C 2.448 179.234 176.870 -0.139 0.000 1.073 130 L CA 0.787 55.503 54.840 -0.207 0.000 0.745 130 L CB -0.679 41.352 42.059 -0.046 0.000 0.894 130 L HN 0.112 nan 8.230 nan 0.000 0.432 131 I N -1.017 119.568 120.570 0.026 0.000 2.315 131 I HA -0.302 3.988 4.170 0.199 0.000 0.248 131 I C 2.496 178.534 176.117 -0.132 0.000 1.117 131 I CA 1.490 62.829 61.300 0.065 0.000 1.404 131 I CB -1.173 37.018 38.000 0.318 0.000 1.071 131 I HN 0.274 nan 8.210 nan 0.000 0.419 132 Y N 2.305 122.406 120.300 -0.331 0.000 2.165 132 Y HA -0.278 4.392 4.550 0.200 0.000 0.286 132 Y C 2.710 178.371 175.900 -0.398 0.000 1.155 132 Y CA 1.895 59.611 58.100 -0.640 0.000 1.164 132 Y CB -0.342 37.884 38.460 -0.391 0.000 0.978 132 Y HN 0.225 nan 8.280 nan 0.000 0.513 133 Q N -0.057 119.498 119.800 -0.407 0.000 2.084 133 Q HA -0.162 4.298 4.340 0.199 0.000 0.202 133 Q C 2.350 178.136 176.000 -0.357 0.000 0.978 133 Q CA 2.019 57.571 55.803 -0.419 0.000 0.844 133 Q CB -0.183 28.299 28.738 -0.427 0.000 0.898 133 Q HN 0.577 nan 8.270 nan 0.000 0.426 134 I N 0.605 120.993 120.570 -0.303 0.000 2.179 134 I HA -0.303 3.987 4.170 0.199 0.000 0.242 134 I C 2.162 178.109 176.117 -0.284 0.000 1.088 134 I CA 1.162 62.311 61.300 -0.250 0.000 1.357 134 I CB -0.278 37.609 38.000 -0.189 0.000 1.051 134 I HN 0.195 nan 8.210 nan 0.000 0.409 135 L N 0.166 121.190 121.223 -0.332 0.000 2.141 135 L HA -0.185 4.275 4.340 0.199 0.000 0.209 135 L C 2.757 179.410 176.870 -0.363 0.000 1.094 135 L CA 1.130 55.773 54.840 -0.330 0.000 0.763 135 L CB -0.517 41.321 42.059 -0.369 0.000 0.908 135 L HN 0.217 nan 8.230 nan 0.000 0.437 136 R N 0.197 120.410 120.500 -0.477 0.000 2.066 136 R HA -0.117 4.343 4.340 0.199 0.000 0.232 136 R C 2.299 178.408 176.300 -0.319 0.000 1.131 136 R CA 1.434 57.303 56.100 -0.384 0.000 0.955 136 R CB -0.490 29.520 30.300 -0.484 0.000 0.851 136 R HN 0.346 nan 8.270 nan 0.000 0.432 137 G N 1.032 109.613 108.800 -0.365 0.000 2.422 137 G HA2 -0.241 3.839 3.960 0.199 0.000 0.218 137 G HA3 -0.241 3.839 3.960 0.199 0.000 0.218 137 G C 1.254 175.925 174.900 -0.381 0.000 1.146 137 G CA 0.409 45.188 45.100 -0.534 0.000 0.769 137 G HN 0.214 nan 8.290 nan 0.000 0.547 138 L N 0.736 121.756 121.223 -0.338 0.000 2.056 138 L HA 0.079 4.538 4.340 0.199 0.000 0.207 138 L C 2.695 179.310 176.870 -0.425 0.000 1.078 138 L CA 1.859 56.433 54.840 -0.443 0.000 0.749 138 L CB -0.575 41.209 42.059 -0.459 0.000 0.901 138 L HN 0.248 nan 8.230 nan 0.000 0.433 139 K N -1.628 118.628 120.400 -0.241 0.000 2.074 139 K HA -0.300 4.140 4.320 0.199 0.000 0.209 139 K C 2.312 178.888 176.600 -0.040 0.000 1.048 139 K CA 2.155 58.389 56.287 -0.089 0.000 0.926 139 K CB -0.425 32.050 32.500 -0.043 0.000 0.713 139 K HN 0.346 nan 8.250 nan 0.000 0.444 140 Y N 1.128 121.289 120.300 -0.231 0.000 2.133 140 Y HA -0.173 4.496 4.550 0.199 0.000 0.287 140 Y C 1.938 177.763 175.900 -0.125 0.000 1.134 140 Y CA 1.797 59.783 58.100 -0.189 0.000 1.133 140 Y CB -0.200 38.004 38.460 -0.426 0.000 0.987 140 Y HN 0.002 nan 8.280 nan 0.000 0.502 141 I N -0.144 120.409 120.570 -0.029 0.000 2.151 141 I HA -0.425 3.864 4.170 0.199 0.000 0.243 141 I C 2.323 178.448 176.117 0.014 0.000 1.080 141 I CA 2.101 63.376 61.300 -0.041 0.000 1.339 141 I CB -0.706 37.275 38.000 -0.031 0.000 1.039 141 I HN 0.372 nan 8.210 nan 0.000 0.409 142 H N -0.063 118.981 119.070 -0.044 0.000 2.387 142 H HA -0.164 4.511 4.556 0.199 0.000 0.299 142 H C 2.514 177.816 175.328 -0.042 0.000 1.099 142 H CA 1.339 57.372 56.048 -0.025 0.000 1.315 142 H CB -0.072 29.687 29.762 -0.006 0.000 1.380 142 H HN 0.419 nan 8.280 nan 0.000 0.513 143 S N 0.634 116.356 115.700 0.036 0.000 2.469 143 S HA -0.063 4.527 4.470 0.199 0.000 0.238 143 S C 1.998 176.573 174.600 -0.041 0.000 0.998 143 S CA 0.678 58.865 58.200 -0.021 0.000 0.957 143 S CB -0.017 63.143 63.200 -0.066 0.000 0.764 143 S HN 0.431 nan 8.310 nan 0.000 0.514 144 A N 0.591 123.371 122.820 -0.067 0.000 2.307 144 A HA 0.348 4.787 4.320 0.199 0.000 0.218 144 A C 0.749 178.386 177.584 0.088 0.000 1.228 144 A CA 0.447 52.489 52.037 0.009 0.000 0.857 144 A CB -0.570 18.397 19.000 -0.055 0.000 0.897 144 A HN 0.442 nan 8.150 nan 0.000 0.495 145 D N -1.383 119.055 120.400 0.064 0.000 2.870 145 D HA -0.143 4.616 4.640 0.199 0.000 0.228 145 D C -0.471 175.882 176.300 0.089 0.000 1.147 145 D CA 0.792 54.829 54.000 0.062 0.000 0.757 145 D CB -1.692 39.137 40.800 0.048 0.000 1.091 145 D HN 0.517 nan 8.370 nan 0.000 0.429 146 I N 0.677 121.312 120.570 0.107 0.000 2.392 146 I HA 0.398 4.687 4.170 0.199 0.000 0.295 146 I C 0.783 176.998 176.117 0.162 0.000 0.985 146 I CA -0.781 60.588 61.300 0.115 0.000 1.221 146 I CB 1.462 39.501 38.000 0.066 0.000 1.366 146 I HN -0.055 nan 8.210 nan 0.000 0.467 147 I N 4.836 125.484 120.570 0.130 0.000 2.404 147 I HA 0.196 4.486 4.170 0.199 0.000 0.293 147 I C 1.157 177.372 176.117 0.163 0.000 0.992 147 I CA -0.618 60.783 61.300 0.168 0.000 1.149 147 I CB 1.580 39.647 38.000 0.111 0.000 1.315 147 I HN 0.690 nan 8.210 nan 0.000 0.446 148 H N 6.733 125.874 119.070 0.119 0.000 2.293 148 H HA -0.057 4.617 4.556 0.197 0.000 0.300 148 H C 1.208 176.563 175.328 0.045 0.000 1.082 148 H CA 2.159 58.241 56.048 0.058 0.000 1.308 148 H CB 0.425 30.206 29.762 0.031 0.000 1.375 148 H HN 0.631 nan 8.280 nan 0.000 0.495 149 R N -1.196 119.461 120.500 0.262 0.000 3.902 149 R HA -0.194 4.266 4.340 0.199 0.000 0.445 149 R C -0.165 176.239 176.300 0.174 0.000 0.709 149 R CA 1.512 57.699 56.100 0.144 0.000 1.607 149 R CB -1.422 28.922 30.300 0.073 0.000 2.233 149 R HN 0.332 nan 8.270 nan 0.000 0.430 150 D N 0.454 121.071 120.400 0.362 0.000 2.908 150 D HA 0.268 5.027 4.640 0.199 0.000 0.361 150 D C -0.551 175.769 176.300 0.033 0.000 1.416 150 D CA -0.164 53.969 54.000 0.222 0.000 0.796 150 D CB 0.345 41.267 40.800 0.204 0.000 1.185 150 D HN 0.088 nan 8.370 nan 0.000 0.451 151 L N 1.885 122.978 121.223 -0.216 0.000 2.462 151 L HA 0.215 4.674 4.340 0.199 0.000 0.272 151 L C 0.275 177.012 176.870 -0.221 0.000 1.166 151 L CA 0.628 55.203 54.840 -0.440 0.000 0.880 151 L CB 0.271 42.112 42.059 -0.363 0.000 1.142 151 L HN 0.163 nan 8.230 nan 0.000 0.473 152 K N 2.460 122.673 120.400 -0.312 0.000 2.625 152 K HA 0.367 4.806 4.320 0.199 0.000 0.284 152 K C -2.756 173.598 176.600 -0.411 0.000 0.984 152 K CA -1.493 54.481 56.287 -0.521 0.000 0.865 152 K CB 1.050 33.339 32.500 -0.352 0.000 1.468 152 K HN -0.049 nan 8.250 nan 0.000 0.407 153 P HA -0.265 nan 4.420 nan 0.000 0.217 153 P C 1.187 178.425 177.300 -0.104 0.000 1.148 153 P CA 1.960 64.921 63.100 -0.232 0.000 0.834 153 P CB 0.099 31.694 31.700 -0.176 0.000 0.783 154 S N -2.086 113.572 115.700 -0.070 0.000 2.522 154 S HA -0.029 4.561 4.470 0.199 0.000 0.227 154 S C 1.381 176.065 174.600 0.140 0.000 0.986 154 S CA 0.687 58.913 58.200 0.043 0.000 0.929 154 S CB -1.224 62.002 63.200 0.043 0.000 0.769 154 S HN 0.215 nan 8.310 nan 0.000 0.529 155 N N 0.524 119.237 118.700 0.022 0.000 2.276 155 N HA 0.351 5.210 4.740 0.199 0.000 0.212 155 N C -1.112 174.342 175.510 -0.093 0.000 1.127 155 N CA -0.105 52.933 53.050 -0.020 0.000 0.834 155 N CB 0.270 38.748 38.487 -0.016 0.000 1.014 155 N HN 0.362 nan 8.380 nan 0.000 0.491 156 L N 1.129 122.312 121.223 -0.065 0.000 2.316 156 L HA 0.583 5.042 4.340 0.199 0.000 0.280 156 L C -0.408 176.446 176.870 -0.027 0.000 1.006 156 L CA -0.833 53.960 54.840 -0.078 0.000 0.836 156 L CB 1.659 43.656 42.059 -0.103 0.000 1.221 156 L HN -0.077 nan 8.230 nan 0.000 0.418 157 A N 3.998 126.799 122.820 -0.031 0.000 2.301 157 A HA 0.770 5.209 4.320 0.199 0.000 0.298 157 A C -0.392 177.195 177.584 0.004 0.000 1.185 157 A CA -0.403 51.644 52.037 0.017 0.000 0.830 157 A CB 0.958 19.973 19.000 0.024 0.000 1.112 157 A HN 0.425 nan 8.150 nan 0.000 0.508 158 V N 3.927 123.852 119.914 0.020 0.000 2.604 158 V HA 0.335 4.575 4.120 0.199 0.000 0.305 158 V C -0.059 176.062 176.094 0.045 0.000 1.043 158 V CA -0.923 61.389 62.300 0.019 0.000 0.888 158 V CB 1.665 33.495 31.823 0.010 0.000 0.995 158 V HN 1.105 nan 8.190 nan 0.000 0.429 159 N N 2.955 121.692 118.700 0.062 0.000 2.495 159 N HA 0.188 5.047 4.740 0.199 0.000 0.294 159 N C 0.775 176.336 175.510 0.084 0.000 1.276 159 N CA -0.308 52.789 53.050 0.080 0.000 0.973 159 N CB 0.346 38.896 38.487 0.106 0.000 1.143 159 N HN 0.751 nan 8.380 nan 0.000 0.589 160 E N -2.090 118.161 120.200 0.085 0.000 2.427 160 E HA -0.032 4.437 4.350 0.199 0.000 0.196 160 E C -0.292 176.369 176.600 0.102 0.000 1.028 160 E CA 0.706 57.156 56.400 0.082 0.000 0.864 160 E CB -0.253 29.488 29.700 0.068 0.000 0.813 160 E HN 0.474 nan 8.360 nan 0.000 0.514 161 D N 0.169 120.641 120.400 0.120 0.000 2.325 161 D HA 0.068 4.827 4.640 0.199 0.000 0.225 161 D C -0.044 176.398 176.300 0.238 0.000 1.096 161 D CA -0.001 54.088 54.000 0.148 0.000 0.844 161 D CB 0.171 41.051 40.800 0.134 0.000 0.925 161 D HN 0.184 nan 8.370 nan 0.000 0.513 162 C N 1.749 121.173 119.300 0.207 0.000 4.331 162 C HA -0.188 4.392 4.460 0.199 0.000 0.293 162 C C 0.610 175.702 174.990 0.170 0.000 1.436 162 C CA 0.147 59.295 59.018 0.217 0.000 1.993 162 C CB -2.237 25.675 27.740 0.287 0.000 1.266 162 C HN 0.363 nan 8.230 nan 0.000 0.795 163 E N -0.309 119.988 120.200 0.161 0.000 2.373 163 E HA 0.480 4.950 4.350 0.199 0.000 0.267 163 E C -0.013 176.560 176.600 -0.046 0.000 1.032 163 E CA 0.013 56.436 56.400 0.038 0.000 0.889 163 E CB 0.916 30.683 29.700 0.113 0.000 0.984 163 E HN 0.603 nan 8.360 nan 0.000 0.425 164 L N 2.200 123.344 121.223 -0.130 0.000 2.381 164 L HA 0.499 4.958 4.340 0.199 0.000 0.268 164 L C -1.320 175.493 176.870 -0.094 0.000 0.997 164 L CA -0.659 54.109 54.840 -0.119 0.000 0.818 164 L CB 1.312 43.257 42.059 -0.190 0.000 1.310 164 L HN 0.398 nan 8.230 nan 0.000 0.416 165 K N 5.340 125.698 120.400 -0.071 0.000 2.378 165 K HA 0.544 4.983 4.320 0.199 0.000 0.252 165 K C -1.249 175.297 176.600 -0.089 0.000 0.931 165 K CA -0.646 55.600 56.287 -0.068 0.000 0.794 165 K CB 2.576 35.053 32.500 -0.039 0.000 1.181 165 K HN 0.508 nan 8.250 nan 0.000 0.425 166 I N 5.163 125.678 120.570 -0.092 0.000 2.428 166 I HA 0.269 4.558 4.170 0.199 0.000 0.289 166 I C 0.109 176.190 176.117 -0.061 0.000 1.019 166 I CA -0.580 60.672 61.300 -0.079 0.000 1.351 166 I CB 0.510 38.470 38.000 -0.066 0.000 1.412 166 I HN 0.377 nan 8.210 nan 0.000 0.513 167 L N 3.024 124.210 121.223 -0.062 0.000 2.485 167 L HA 0.732 5.192 4.340 0.199 0.000 0.245 167 L C -1.537 175.319 176.870 -0.024 0.000 1.137 167 L CA -0.641 54.126 54.840 -0.122 0.000 0.954 167 L CB 1.636 43.507 42.059 -0.313 0.000 1.560 167 L HN 0.418 nan 8.230 nan 0.000 0.403 168 D N -1.030 119.273 120.400 -0.161 0.000 2.386 168 D HA 0.308 5.068 4.640 0.199 0.000 0.247 168 D C -0.135 176.103 176.300 -0.104 0.000 1.336 168 D CA -0.243 53.705 54.000 -0.087 0.000 0.976 168 D CB 0.820 41.517 40.800 -0.171 0.000 1.257 168 D HN 0.449 nan 8.370 nan 0.000 0.570 169 Y N 2.324 122.628 120.300 0.007 0.000 2.497 169 Y HA 0.211 4.879 4.550 0.198 0.000 0.292 169 Y C 1.883 177.766 175.900 -0.029 0.000 1.137 169 Y CA 1.241 59.333 58.100 -0.014 0.000 1.285 169 Y CB -0.124 38.331 38.460 -0.008 0.000 0.991 169 Y HN 0.647 nan 8.280 nan 0.000 0.556 185 T N 0.585 115.009 114.554 -0.217 0.000 2.904 185 T HA -0.106 4.364 4.350 0.199 0.000 0.267 185 T C 2.006 176.759 174.700 0.088 0.000 1.059 185 T CA 1.859 63.964 62.100 0.008 0.000 1.137 185 T CB -0.348 68.535 68.868 0.025 0.000 0.879 185 T HN 0.748 nan 8.240 nan 0.000 0.467 186 R N -0.287 120.219 120.500 0.009 0.000 2.200 186 R HA -0.114 4.345 4.340 0.199 0.000 0.234 186 R C 1.688 178.116 176.300 0.213 0.000 1.127 186 R CA 1.209 57.370 56.100 0.102 0.000 0.989 186 R CB -0.595 29.763 30.300 0.097 0.000 0.869 186 R HN 0.373 nan 8.270 nan 0.000 0.459 187 W N 0.608 121.888 121.300 -0.033 0.000 2.425 187 W HA -0.046 4.727 4.660 0.189 0.000 0.277 187 W C 0.808 177.088 176.519 -0.398 0.000 1.231 187 W CA 0.374 57.559 57.345 -0.266 0.000 1.248 187 W CB -0.521 28.634 29.460 -0.509 0.000 1.117 187 W HN 0.174 nan 8.180 nan 0.000 0.568 188 Y N -1.093 119.437 120.300 0.384 0.000 2.467 188 Y HA 0.288 4.958 4.550 0.200 0.000 0.250 188 Y C 1.130 177.235 175.900 0.342 0.000 1.155 188 Y CA -0.470 57.825 58.100 0.325 0.000 1.249 188 Y CB -0.243 38.338 38.460 0.202 0.000 1.146 188 Y HN -0.413 nan 8.280 nan 0.000 0.524 189 R N 1.426 122.132 120.500 0.343 0.000 2.357 189 R HA 0.553 5.012 4.340 0.199 0.000 0.296 189 R C 0.189 176.491 176.300 0.002 0.000 1.052 189 R CA -0.460 55.748 56.100 0.180 0.000 0.988 189 R CB 0.892 31.240 30.300 0.080 0.000 1.025 189 R HN 0.187 nan 8.270 nan 0.000 0.469 190 A N 5.476 128.191 122.820 -0.174 0.000 2.540 190 A HA 0.097 4.536 4.320 0.199 0.000 0.239 190 A C -1.364 175.850 177.584 -0.617 0.000 1.061 190 A CA -1.055 50.575 52.037 -0.678 0.000 0.758 190 A CB 0.034 18.799 19.000 -0.393 0.000 0.991 190 A HN 0.566 nan 8.150 nan 0.000 0.502 191 P HA -0.228 nan 4.420 nan 0.000 0.218 191 P C 1.106 178.208 177.300 -0.331 0.000 1.148 191 P CA 1.622 64.396 63.100 -0.544 0.000 0.822 191 P CB 0.040 31.349 31.700 -0.652 0.000 0.784 192 E N 0.220 120.170 120.200 -0.416 0.000 2.338 192 E HA -0.112 4.357 4.350 0.199 0.000 0.197 192 E C 1.971 178.646 176.600 0.125 0.000 1.007 192 E CA 0.739 56.984 56.400 -0.258 0.000 0.849 192 E CB -0.882 28.479 29.700 -0.564 0.000 0.774 192 E HN 0.309 nan 8.360 nan 0.000 0.506 193 I N 0.820 121.330 120.570 -0.100 0.000 2.206 193 I HA -0.157 4.133 4.170 0.199 0.000 0.239 193 I C 2.623 178.797 176.117 0.096 0.000 1.078 193 I CA 0.884 62.113 61.300 -0.119 0.000 1.367 193 I CB -0.296 37.487 38.000 -0.361 0.000 1.078 193 I HN 0.022 nan 8.210 nan 0.000 0.413 194 M N 0.581 120.212 119.600 0.050 0.000 2.706 194 M HA -0.108 4.492 4.480 0.199 0.000 0.253 194 M C 0.562 177.053 176.300 0.317 0.000 1.063 194 M CA 1.236 56.654 55.300 0.196 0.000 1.067 194 M CB -0.182 32.416 32.600 -0.004 0.000 1.423 194 M HN 0.243 nan 8.290 nan 0.000 0.530 195 L N -0.079 121.305 121.223 0.269 0.000 3.186 195 L HA 0.244 4.703 4.340 0.199 0.000 0.292 195 L C 0.022 177.076 176.870 0.307 0.000 1.303 195 L CA -0.589 54.438 54.840 0.312 0.000 0.940 195 L CB -0.106 42.224 42.059 0.452 0.000 1.358 195 L HN 0.107 nan 8.230 nan 0.000 0.581 196 N N 1.362 120.214 118.700 0.255 0.000 3.054 196 N HA -0.265 4.594 4.740 0.199 0.000 0.305 196 N C 0.896 176.512 175.510 0.177 0.000 1.084 196 N CA 0.594 53.792 53.050 0.247 0.000 0.842 196 N CB -0.088 38.460 38.487 0.101 0.000 0.953 196 N HN 0.584 nan 8.380 nan 0.000 0.625 197 W N 2.245 123.586 121.300 0.067 0.000 2.381 197 W HA -0.007 4.734 4.660 0.135 0.000 0.301 197 W C 0.650 176.957 176.519 -0.354 0.000 1.205 197 W CA 0.318 57.599 57.345 -0.106 0.000 1.285 197 W CB 0.065 29.519 29.460 -0.010 0.000 1.133 197 W HN 0.379 nan 8.180 nan 0.000 0.521 198 M N 0.337 119.726 119.600 -0.351 0.000 4.047 198 M HA -0.344 4.255 4.480 0.199 0.000 0.157 198 M C -0.136 175.905 176.300 -0.433 0.000 1.532 198 M CA 1.691 56.639 55.300 -0.587 0.000 1.097 198 M CB -1.283 31.142 32.600 -0.290 0.000 1.346 198 M HN 0.559 nan 8.290 nan 0.000 0.191 199 H N 1.505 120.257 119.070 -0.531 0.000 1.840 199 H HA -0.019 4.662 4.556 0.209 0.000 0.115 199 H C -1.109 174.093 175.328 -0.210 0.000 0.877 199 H CA 0.906 56.814 56.048 -0.233 0.000 0.419 199 H CB -0.666 29.069 29.762 -0.045 0.000 0.320 199 H HN 0.761 nan 8.280 nan 0.000 0.217 200 Y N 1.274 121.712 120.300 0.229 0.000 2.654 200 Y HA -0.155 4.500 4.550 0.176 0.000 0.054 200 Y C 0.958 176.886 175.900 0.047 0.000 1.828 200 Y CA 0.397 58.556 58.100 0.097 0.000 1.303 200 Y CB -1.433 37.071 38.460 0.073 0.000 1.953 200 Y HN 0.638 nan 8.280 nan 0.000 0.278 201 N N 2.894 121.693 118.700 0.165 0.000 2.424 201 N HA 0.069 4.928 4.740 0.199 0.000 0.257 201 N C 0.671 176.189 175.510 0.012 0.000 1.250 201 N CA 0.024 53.107 53.050 0.055 0.000 0.946 201 N CB 0.748 39.249 38.487 0.023 0.000 1.175 201 N HN 0.782 nan 8.380 nan 0.000 0.477 202 Q N -0.607 119.128 119.800 -0.108 0.000 2.364 202 Q HA -0.096 4.363 4.340 0.199 0.000 0.209 202 Q C 1.247 177.138 176.000 -0.181 0.000 0.977 202 Q CA 1.692 57.309 55.803 -0.311 0.000 0.885 202 Q CB -0.286 27.998 28.738 -0.757 0.000 0.941 202 Q HN 0.860 nan 8.270 nan 0.000 0.464 203 T N -2.195 112.335 114.554 -0.040 0.000 3.160 203 T HA 0.010 4.480 4.350 0.199 0.000 0.257 203 T C 1.821 176.592 174.700 0.119 0.000 1.147 203 T CA 0.597 62.740 62.100 0.072 0.000 1.064 203 T CB -0.417 68.498 68.868 0.078 0.000 0.949 203 T HN 0.241 nan 8.240 nan 0.000 0.526 204 V N -0.150 119.811 119.914 0.079 0.000 2.392 204 V HA -0.153 4.087 4.120 0.199 0.000 0.249 204 V C 2.058 178.252 176.094 0.168 0.000 1.059 204 V CA 1.881 64.229 62.300 0.080 0.000 1.051 204 V CB -0.756 31.049 31.823 -0.030 0.000 0.658 204 V HN 0.263 nan 8.190 nan 0.000 0.455 205 D N 0.437 120.948 120.400 0.184 0.000 2.183 205 D HA -0.023 4.736 4.640 0.199 0.000 0.203 205 D C 2.166 178.575 176.300 0.181 0.000 0.969 205 D CA 1.188 55.307 54.000 0.199 0.000 0.842 205 D CB -0.078 40.898 40.800 0.295 0.000 0.957 205 D HN 0.419 nan 8.370 nan 0.000 0.484 206 I N 0.352 121.046 120.570 0.206 0.000 2.252 206 I HA -0.203 4.087 4.170 0.199 0.000 0.245 206 I C 2.364 178.587 176.117 0.177 0.000 1.102 206 I CA 0.632 62.030 61.300 0.163 0.000 1.385 206 I CB -1.057 37.036 38.000 0.156 0.000 1.064 206 I HN 0.272 nan 8.210 nan 0.000 0.414 207 W N 2.204 123.545 121.300 0.070 0.000 2.318 207 W HA -0.270 4.528 4.660 0.230 0.000 0.313 207 W C 2.533 179.124 176.519 0.119 0.000 1.221 207 W CA 2.048 59.446 57.345 0.088 0.000 1.266 207 W CB -0.351 29.147 29.460 0.062 0.000 1.150 207 W HN 0.108 nan 8.180 nan 0.000 0.496 208 S N 0.709 116.612 115.700 0.338 0.000 2.370 208 S HA -0.199 4.391 4.470 0.199 0.000 0.226 208 S C 1.847 176.509 174.600 0.102 0.000 1.033 208 S CA 1.744 60.097 58.200 0.255 0.000 1.011 208 S CB -0.791 62.528 63.200 0.199 0.000 0.852 208 S HN 0.147 nan 8.310 nan 0.000 0.457 209 V N 1.778 121.719 119.914 0.044 0.000 2.287 209 V HA -0.176 4.063 4.120 0.199 0.000 0.248 209 V C 2.688 178.757 176.094 -0.042 0.000 1.053 209 V CA 1.979 64.274 62.300 -0.008 0.000 1.027 209 V CB -1.635 30.184 31.823 -0.007 0.000 0.646 209 V HN 0.585 nan 8.190 nan 0.000 0.447 210 G N -0.972 107.772 108.800 -0.092 0.000 2.476 210 G HA2 -0.318 3.761 3.960 0.199 0.000 0.218 210 G HA3 -0.318 3.761 3.960 0.199 0.000 0.218 210 G C 1.737 176.507 174.900 -0.216 0.000 1.164 210 G CA 1.511 46.496 45.100 -0.192 0.000 0.768 210 G HN 0.547 nan 8.290 nan 0.000 0.560 211 C N 0.228 119.425 119.300 -0.171 0.000 2.429 211 C HA 0.047 4.627 4.460 0.199 0.000 0.277 211 C C 2.863 177.904 174.990 0.084 0.000 1.262 211 C CA 0.551 59.538 59.018 -0.053 0.000 1.733 211 C CB -1.026 26.808 27.740 0.158 0.000 2.010 211 C HN 0.483 nan 8.230 nan 0.000 0.483 212 I N 0.459 121.096 120.570 0.113 0.000 2.142 212 I HA -0.283 4.007 4.170 0.199 0.000 0.240 212 I C 2.662 178.778 176.117 -0.001 0.000 1.078 212 I CA 1.829 63.166 61.300 0.062 0.000 1.343 212 I CB -0.497 37.479 38.000 -0.040 0.000 1.046 212 I HN 0.341 nan 8.210 nan 0.000 0.405 213 M N 0.871 120.444 119.600 -0.045 0.000 2.080 213 M HA -0.250 4.350 4.480 0.199 0.000 0.260 213 M C 2.446 178.660 176.300 -0.143 0.000 1.068 213 M CA 2.325 57.583 55.300 -0.071 0.000 1.109 213 M CB -0.181 32.363 32.600 -0.093 0.000 1.342 213 M HN 0.271 nan 8.290 nan 0.000 0.405 214 A N 0.086 122.770 122.820 -0.226 0.000 1.892 214 A HA -0.294 4.146 4.320 0.199 0.000 0.218 214 A C 1.977 179.505 177.584 -0.093 0.000 1.188 214 A CA 2.301 54.178 52.037 -0.267 0.000 0.631 214 A CB -1.108 17.735 19.000 -0.263 0.000 0.822 214 A HN 0.765 nan 8.150 nan 0.000 0.447 215 E N -0.226 119.944 120.200 -0.051 0.000 2.150 215 E HA -0.117 4.353 4.350 0.199 0.000 0.193 215 E C 1.875 178.478 176.600 0.006 0.000 0.985 215 E CA 0.866 57.263 56.400 -0.004 0.000 0.814 215 E CB -0.201 29.540 29.700 0.068 0.000 0.752 215 E HN 0.640 nan 8.360 nan 0.000 0.466 216 L N 0.476 121.700 121.223 0.002 0.000 2.141 216 L HA -0.146 4.314 4.340 0.199 0.000 0.209 216 L C 2.433 179.313 176.870 0.017 0.000 1.094 216 L CA 0.658 55.506 54.840 0.014 0.000 0.763 216 L CB -0.320 41.756 42.059 0.028 0.000 0.908 216 L HN 0.277 nan 8.230 nan 0.000 0.437 217 L N -0.525 120.694 121.223 -0.006 0.000 2.068 217 L HA -0.122 4.338 4.340 0.199 0.000 0.204 217 L C 2.735 179.619 176.870 0.024 0.000 1.076 217 L CA 1.805 56.646 54.840 0.001 0.000 0.753 217 L CB -0.568 41.453 42.059 -0.064 0.000 0.910 217 L HN 0.382 nan 8.230 nan 0.000 0.439 218 T N -4.224 110.346 114.554 0.027 0.000 3.051 218 T HA 0.164 4.633 4.350 0.199 0.000 0.255 218 T C 1.522 176.222 174.700 0.000 0.000 1.085 218 T CA 0.574 62.688 62.100 0.023 0.000 1.109 218 T CB 0.467 69.347 68.868 0.021 0.000 0.921 218 T HN 0.439 nan 8.240 nan 0.000 0.488 219 G N 2.077 110.877 108.800 0.000 0.000 2.162 219 G HA2 -0.237 3.842 3.960 0.199 0.000 0.260 219 G HA3 -0.237 3.842 3.960 0.199 0.000 0.260 219 G C 0.042 174.935 174.900 -0.012 0.000 0.976 219 G CA 0.097 45.196 45.100 -0.002 0.000 0.655 219 G HN 0.797 nan 8.290 nan 0.000 0.533 220 R N 0.118 120.598 120.500 -0.032 0.000 2.686 220 R HA 0.560 5.019 4.340 0.199 0.000 0.286 220 R C -0.253 175.988 176.300 -0.099 0.000 0.969 220 R CA -0.583 55.476 56.100 -0.069 0.000 0.898 220 R CB 1.019 31.260 30.300 -0.100 0.000 1.183 220 R HN 0.114 nan 8.270 nan 0.000 0.456 221 T N 2.679 117.148 114.554 -0.142 0.000 2.905 221 T HA -0.048 4.422 4.350 0.199 0.000 0.299 221 T C 1.328 175.823 174.700 -0.340 0.000 1.024 221 T CA -0.117 61.839 62.100 -0.241 0.000 1.151 221 T CB 0.481 69.047 68.868 -0.503 0.000 0.987 221 T HN 0.435 nan 8.240 nan 0.000 0.535 222 L N 2.607 123.597 121.223 -0.388 0.000 2.044 222 L HA 0.290 4.750 4.340 0.199 0.000 0.205 222 L C 0.479 176.900 176.870 -0.748 0.000 1.075 222 L CA 1.553 56.026 54.840 -0.612 0.000 0.747 222 L CB -0.076 41.518 42.059 -0.775 0.000 0.903 222 L HN 0.695 nan 8.230 nan 0.000 0.435 223 F N 1.412 121.188 119.950 -0.289 0.000 2.449 223 F HA 0.384 5.040 4.527 0.217 0.000 0.344 223 F C -2.040 173.434 175.800 -0.543 0.000 1.180 223 F CA -1.808 56.024 58.000 -0.279 0.000 1.209 223 F CB 0.508 39.447 39.000 -0.103 0.000 1.440 223 F HN 0.023 nan 8.300 nan 0.000 0.526 224 P HA 0.133 nan 4.420 nan 0.000 0.231 224 P C 0.511 177.507 177.300 -0.506 0.000 1.811 224 P CA 0.186 62.515 63.100 -1.284 0.000 1.051 224 P CB 0.384 31.401 31.700 -1.139 0.000 1.951 225 G N 1.382 110.099 108.800 -0.139 0.000 2.483 225 G HA2 0.207 4.287 3.960 0.199 0.000 0.248 225 G HA3 0.207 4.287 3.960 0.199 0.000 0.248 225 G C 1.212 176.290 174.900 0.297 0.000 1.248 225 G CA -0.143 45.032 45.100 0.125 0.000 0.838 225 G HN 0.343 nan 8.290 nan 0.000 0.566 226 T N -1.764 112.899 114.554 0.181 0.000 3.023 226 T HA 0.117 4.587 4.350 0.199 0.000 0.266 226 T C 0.519 175.318 174.700 0.165 0.000 1.093 226 T CA 1.219 63.427 62.100 0.180 0.000 1.129 226 T CB -0.216 68.719 68.868 0.110 0.000 0.899 226 T HN 0.724 nan 8.240 nan 0.000 0.491 227 D N -1.928 118.564 120.400 0.154 0.000 2.779 227 D HA 0.130 4.890 4.640 0.199 0.000 0.331 227 D C 0.686 177.077 176.300 0.151 0.000 1.331 227 D CA -0.764 53.321 54.000 0.142 0.000 0.866 227 D CB -0.094 40.777 40.800 0.119 0.000 1.409 227 D HN -0.077 nan 8.370 nan 0.000 0.486 228 H N -0.290 118.822 119.070 0.069 0.000 2.319 228 H HA -0.113 4.438 4.556 -0.009 0.000 0.297 228 H C 1.385 176.750 175.328 0.061 0.000 1.097 228 H CA 1.714 57.799 56.048 0.061 0.000 1.285 228 H CB 0.260 30.049 29.762 0.046 0.000 1.368 228 H HN 0.358 nan 8.280 nan 0.000 0.495 229 I N 0.952 121.609 120.570 0.146 0.000 2.500 229 I HA -0.180 4.109 4.170 0.199 0.000 0.252 229 I C 1.916 178.047 176.117 0.023 0.000 1.142 229 I CA 1.281 62.636 61.300 0.091 0.000 1.451 229 I CB -0.703 37.390 38.000 0.154 0.000 1.093 229 I HN 0.238 nan 8.210 nan 0.000 0.430 230 D N 0.200 120.623 120.400 0.040 0.000 2.144 230 D HA -0.269 4.490 4.640 0.199 0.000 0.199 230 D C 2.082 178.383 176.300 0.002 0.000 0.984 230 D CA 1.179 55.196 54.000 0.029 0.000 0.834 230 D CB 0.156 40.989 40.800 0.056 0.000 0.955 230 D HN 0.161 nan 8.370 nan 0.000 0.465 231 Q N -0.251 119.546 119.800 -0.006 0.000 2.030 231 Q HA -0.118 4.341 4.340 0.199 0.000 0.204 231 Q C 1.981 177.905 176.000 -0.127 0.000 0.986 231 Q CA 1.375 57.160 55.803 -0.029 0.000 0.843 231 Q CB -0.584 28.138 28.738 -0.026 0.000 0.904 231 Q HN 0.296 nan 8.270 nan 0.000 0.420 232 L N 0.527 121.649 121.223 -0.169 0.000 2.046 232 L HA -0.150 4.309 4.340 0.199 0.000 0.208 232 L C 2.152 178.946 176.870 -0.126 0.000 1.077 232 L CA 1.833 56.567 54.840 -0.177 0.000 0.747 232 L CB -0.583 41.385 42.059 -0.151 0.000 0.896 232 L HN 0.184 nan 8.230 nan 0.000 0.432 233 K N -0.644 119.712 120.400 -0.072 0.000 2.097 233 K HA -0.128 4.311 4.320 0.199 0.000 0.206 233 K C 2.088 178.665 176.600 -0.037 0.000 1.049 233 K CA 1.097 57.357 56.287 -0.045 0.000 0.933 233 K CB -0.325 32.164 32.500 -0.018 0.000 0.717 233 K HN 0.273 nan 8.250 nan 0.000 0.442 234 L N 0.869 122.073 121.223 -0.032 0.000 2.046 234 L HA -0.182 4.277 4.340 0.199 0.000 0.208 234 L C 2.411 179.287 176.870 0.010 0.000 1.077 234 L CA 1.119 55.983 54.840 0.041 0.000 0.747 234 L CB -0.490 41.636 42.059 0.112 0.000 0.896 234 L HN 0.172 nan 8.230 nan 0.000 0.432 235 I N -0.054 120.312 120.570 -0.339 0.000 2.127 235 I HA -0.337 3.952 4.170 0.199 0.000 0.241 235 I C 2.437 178.474 176.117 -0.134 0.000 1.075 235 I CA 1.534 62.444 61.300 -0.650 0.000 1.334 235 I CB -0.272 37.357 38.000 -0.618 0.000 1.040 235 I HN 0.220 nan 8.210 nan 0.000 0.405 236 L N 0.011 121.185 121.223 -0.083 0.000 2.141 236 L HA -0.164 4.295 4.340 0.199 0.000 0.209 236 L C 2.664 179.558 176.870 0.040 0.000 1.094 236 L CA 1.112 55.947 54.840 -0.008 0.000 0.763 236 L CB -0.576 41.466 42.059 -0.030 0.000 0.908 236 L HN 0.160 nan 8.230 nan 0.000 0.437 237 R N -0.355 120.171 120.500 0.042 0.000 2.120 237 R HA -0.179 4.281 4.340 0.199 0.000 0.234 237 R C 2.163 178.520 176.300 0.095 0.000 1.123 237 R CA 1.230 57.364 56.100 0.057 0.000 0.975 237 R CB -0.294 30.031 30.300 0.042 0.000 0.866 237 R HN 0.215 nan 8.270 nan 0.000 0.446 238 L N 0.162 121.486 121.223 0.169 0.000 2.084 238 L HA -0.071 4.389 4.340 0.199 0.000 0.202 238 L C 2.002 179.038 176.870 0.277 0.000 1.074 238 L CA 1.376 56.338 54.840 0.203 0.000 0.757 238 L CB -0.082 42.161 42.059 0.306 0.000 0.918 238 L HN 0.042 nan 8.230 nan 0.000 0.444 239 V N -2.309 117.782 119.914 0.296 0.000 3.506 239 V HA 0.536 4.775 4.120 0.199 0.000 0.263 239 V C 0.960 177.163 176.094 0.182 0.000 1.203 239 V CA 0.179 62.669 62.300 0.315 0.000 1.133 239 V CB -1.216 30.837 31.823 0.384 0.000 0.802 239 V HN 0.659 nan 8.190 nan 0.000 0.459 240 G N 1.073 109.950 108.800 0.128 0.000 2.712 240 G HA2 -0.059 4.020 3.960 0.199 0.000 0.686 240 G HA3 -0.059 4.020 3.960 0.199 0.000 0.686 240 G C -0.256 174.673 174.900 0.050 0.000 1.321 240 G CA -0.352 44.794 45.100 0.076 0.000 0.813 240 G HN 1.242 nan 8.290 nan 0.000 0.599 241 T N 0.544 115.113 114.554 0.026 0.000 2.900 241 T HA 0.524 4.993 4.350 0.199 0.000 0.307 241 T C -2.013 172.699 174.700 0.021 0.000 1.065 241 T CA -0.566 61.541 62.100 0.012 0.000 1.105 241 T CB 0.897 69.764 68.868 -0.002 0.000 0.979 241 T HN 0.550 nan 8.240 nan 0.000 0.544 242 P HA 0.231 nan 4.420 nan 0.000 0.262 242 P C 0.757 178.075 177.300 0.030 0.000 1.182 242 P CA 0.121 63.238 63.100 0.028 0.000 0.761 242 P CB 0.027 31.753 31.700 0.045 0.000 0.795 243 G N 2.047 110.865 108.800 0.030 0.000 2.683 243 G HA2 0.269 4.349 3.960 0.199 0.000 0.260 243 G HA3 0.269 4.349 3.960 0.199 0.000 0.260 243 G C 1.200 176.119 174.900 0.031 0.000 1.238 243 G CA 0.046 45.162 45.100 0.027 0.000 0.934 243 G HN 0.492 nan 8.290 nan 0.000 0.534 244 A N -0.616 122.220 122.820 0.027 0.000 1.908 244 A HA -0.067 4.373 4.320 0.199 0.000 0.218 244 A C 2.138 179.742 177.584 0.034 0.000 1.181 244 A CA 2.246 54.300 52.037 0.028 0.000 0.627 244 A CB -0.466 18.548 19.000 0.023 0.000 0.818 244 A HN 0.655 nan 8.150 nan 0.000 0.445 245 E N -0.578 119.641 120.200 0.032 0.000 2.274 245 E HA -0.002 4.467 4.350 0.199 0.000 0.194 245 E C 1.797 178.424 176.600 0.044 0.000 0.996 245 E CA 0.469 56.890 56.400 0.035 0.000 0.840 245 E CB -0.174 29.543 29.700 0.028 0.000 0.772 245 E HN 0.608 nan 8.360 nan 0.000 0.491 246 L N -0.239 121.011 121.223 0.046 0.000 2.044 246 L HA -0.084 4.375 4.340 0.199 0.000 0.205 246 L C 1.912 178.835 176.870 0.090 0.000 1.075 246 L CA 0.858 55.734 54.840 0.059 0.000 0.747 246 L CB -0.089 41.995 42.059 0.042 0.000 0.903 246 L HN 0.224 nan 8.230 nan 0.000 0.435 247 L N -0.035 121.235 121.223 0.078 0.000 2.079 247 L HA -0.276 4.183 4.340 0.199 0.000 0.210 247 L C 2.488 179.405 176.870 0.078 0.000 1.081 247 L CA 1.299 56.190 54.840 0.086 0.000 0.752 247 L CB -0.596 41.500 42.059 0.062 0.000 0.896 247 L HN 0.235 nan 8.230 nan 0.000 0.433 248 K N 0.522 120.959 120.400 0.062 0.000 2.366 248 K HA -0.219 4.220 4.320 0.199 0.000 0.202 248 K C 1.529 178.169 176.600 0.067 0.000 1.045 248 K CA 1.431 57.751 56.287 0.055 0.000 0.934 248 K CB 0.092 32.619 32.500 0.046 0.000 0.746 248 K HN 0.278 nan 8.250 nan 0.000 0.470 249 K N -0.402 120.054 120.400 0.095 0.000 2.358 249 K HA 0.198 4.637 4.320 0.199 0.000 0.200 249 K C -0.212 176.476 176.600 0.147 0.000 1.030 249 K CA -0.090 56.269 56.287 0.119 0.000 1.097 249 K CB 0.763 33.347 32.500 0.141 0.000 0.862 249 K HN 0.028 nan 8.250 nan 0.000 0.534 250 I N 1.687 122.336 120.570 0.130 0.000 2.294 250 I HA -0.013 4.277 4.170 0.199 0.000 0.295 250 I C 1.499 177.619 176.117 0.005 0.000 1.098 250 I CA -0.203 61.153 61.300 0.094 0.000 1.277 250 I CB 1.329 39.402 38.000 0.122 0.000 1.434 250 I HN 0.102 nan 8.210 nan 0.000 0.498 251 S N 3.978 119.659 115.700 -0.032 0.000 2.365 251 S HA -0.165 4.424 4.470 0.199 0.000 0.225 251 S C 1.268 175.822 174.600 -0.076 0.000 1.039 251 S CA 1.316 59.486 58.200 -0.050 0.000 1.033 251 S CB 0.076 63.236 63.200 -0.066 0.000 0.887 251 S HN 0.621 nan 8.310 nan 0.000 0.447 252 S N 1.141 116.761 115.700 -0.134 0.000 2.528 252 S HA 0.158 4.748 4.470 0.199 0.000 0.277 252 S C 0.971 175.521 174.600 -0.083 0.000 1.297 252 S CA -0.391 57.732 58.200 -0.128 0.000 1.052 252 S CB 0.960 64.041 63.200 -0.197 0.000 0.917 252 S HN 0.600 nan 8.310 nan 0.000 0.492 253 E N 3.996 124.163 120.200 -0.055 0.000 2.216 253 E HA -0.091 4.378 4.350 0.199 0.000 0.192 253 E C 1.378 177.966 176.600 -0.019 0.000 0.988 253 E CA 1.358 57.741 56.400 -0.028 0.000 0.834 253 E CB -0.307 29.381 29.700 -0.020 0.000 0.772 253 E HN 0.720 nan 8.360 nan 0.000 0.479 254 S N 1.738 117.416 115.700 -0.037 0.000 2.348 254 S HA -0.089 4.501 4.470 0.199 0.000 0.221 254 S C 2.364 176.967 174.600 0.004 0.000 1.033 254 S CA 1.263 59.449 58.200 -0.025 0.000 1.010 254 S CB -0.651 62.513 63.200 -0.061 0.000 0.891 254 S HN 0.446 nan 8.310 nan 0.000 0.442 255 A N 1.914 124.704 122.820 -0.049 0.000 1.940 255 A HA -0.112 4.328 4.320 0.199 0.000 0.219 255 A C 2.241 179.864 177.584 0.065 0.000 1.176 255 A CA 1.666 53.688 52.037 -0.026 0.000 0.631 255 A CB -0.629 18.243 19.000 -0.212 0.000 0.814 255 A HN 0.432 nan 8.150 nan 0.000 0.446 256 R N 0.288 120.802 120.500 0.024 0.000 2.096 256 R HA -0.121 4.339 4.340 0.199 0.000 0.235 256 R C 1.631 177.965 176.300 0.056 0.000 1.127 256 R CA 1.712 57.840 56.100 0.046 0.000 0.968 256 R CB -0.251 30.063 30.300 0.023 0.000 0.861 256 R HN 0.912 nan 8.270 nan 0.000 0.440 257 N N -1.324 117.411 118.700 0.058 0.000 2.299 257 N HA -0.121 4.738 4.740 0.199 0.000 0.187 257 N C 1.329 176.880 175.510 0.069 0.000 1.099 257 N CA 0.042 53.121 53.050 0.047 0.000 0.867 257 N CB -0.053 38.453 38.487 0.032 0.000 0.974 257 N HN 0.208 nan 8.380 nan 0.000 0.477 258 Y N 2.442 122.741 120.300 -0.002 0.000 2.200 258 Y HA 0.030 4.730 4.550 0.251 0.000 0.290 258 Y C 2.012 177.925 175.900 0.021 0.000 1.137 258 Y CA 1.119 59.223 58.100 0.006 0.000 1.163 258 Y CB -0.173 38.287 38.460 0.000 0.000 0.988 258 Y HN -0.094 nan 8.280 nan 0.000 0.518 259 I N 0.223 120.780 120.570 -0.022 0.000 2.252 259 I HA -0.300 3.989 4.170 0.199 0.000 0.245 259 I C 2.023 178.082 176.117 -0.097 0.000 1.102 259 I CA 1.512 62.764 61.300 -0.079 0.000 1.385 259 I CB -0.418 37.631 38.000 0.081 0.000 1.064 259 I HN 0.266 nan 8.210 nan 0.000 0.414 260 Q N -0.243 119.532 119.800 -0.043 0.000 2.482 260 Q HA -0.010 4.450 4.340 0.199 0.000 0.209 260 Q C 2.035 178.002 176.000 -0.055 0.000 0.961 260 Q CA 0.334 56.117 55.803 -0.034 0.000 0.945 260 Q CB 0.259 28.994 28.738 -0.003 0.000 1.012 260 Q HN 0.382 nan 8.270 nan 0.000 0.515 261 S N 0.235 115.874 115.700 -0.102 0.000 2.387 261 S HA 0.074 4.664 4.470 0.199 0.000 0.221 261 S C 0.759 175.284 174.600 -0.126 0.000 1.041 261 S CA -0.072 58.065 58.200 -0.104 0.000 0.959 261 S CB 0.158 63.295 63.200 -0.105 0.000 0.843 261 S HN 0.255 nan 8.310 nan 0.000 0.488 262 L N 2.433 123.532 121.223 -0.207 0.000 2.554 262 L HA -0.032 4.428 4.340 0.199 0.000 0.293 262 L C 0.543 177.358 176.870 -0.092 0.000 1.252 262 L CA 0.051 54.789 54.840 -0.169 0.000 0.862 262 L CB -0.190 41.741 42.059 -0.213 0.000 1.113 262 L HN 0.118 nan 8.230 nan 0.000 0.510 263 T N 2.545 117.060 114.554 -0.066 0.000 2.905 263 T HA -0.084 4.386 4.350 0.199 0.000 0.299 263 T C 0.281 174.962 174.700 -0.032 0.000 1.024 263 T CA 0.088 62.164 62.100 -0.039 0.000 1.151 263 T CB 0.165 69.016 68.868 -0.028 0.000 0.987 263 T HN 0.502 nan 8.240 nan 0.000 0.535 264 Q N 4.133 123.920 119.800 -0.022 0.000 2.381 264 Q HA 0.130 4.589 4.340 0.199 0.000 0.243 264 Q C -0.433 175.565 176.000 -0.003 0.000 1.154 264 Q CA -0.153 55.642 55.803 -0.012 0.000 0.899 264 Q CB 0.133 28.866 28.738 -0.009 0.000 1.396 264 Q HN 0.491 nan 8.270 nan 0.000 0.485 265 M N 6.168 125.769 119.600 0.001 0.000 2.209 265 M HA 0.394 4.994 4.480 0.199 0.000 0.355 265 M C -2.220 174.093 176.300 0.023 0.000 1.171 265 M CA -2.191 53.115 55.300 0.012 0.000 1.069 265 M CB 1.045 33.654 32.600 0.015 0.000 1.622 265 M HN 0.424 nan 8.290 nan 0.000 0.459 266 P HA 0.140 nan 4.420 nan 0.000 0.275 266 P C -0.576 176.756 177.300 0.053 0.000 1.227 266 P CA -0.322 62.798 63.100 0.032 0.000 0.781 266 P CB 0.850 32.565 31.700 0.026 0.000 0.906 267 K N 3.928 124.365 120.400 0.062 0.000 2.412 267 K HA 0.133 4.573 4.320 0.199 0.000 0.281 267 K C 0.207 176.872 176.600 0.109 0.000 1.027 267 K CA -0.048 56.297 56.287 0.097 0.000 0.989 267 K CB 0.100 32.647 32.500 0.077 0.000 0.935 267 K HN 0.497 nan 8.250 nan 0.000 0.475 268 M N 3.266 122.965 119.600 0.165 0.000 2.233 268 M HA -0.003 4.596 4.480 0.199 0.000 0.350 268 M C 0.334 176.778 176.300 0.240 0.000 1.176 268 M CA -0.128 55.270 55.300 0.162 0.000 1.150 268 M CB 0.358 33.028 32.600 0.117 0.000 1.530 268 M HN 0.540 nan 8.290 nan 0.000 0.459 269 N N 1.308 120.104 118.700 0.159 0.000 2.431 269 N HA 0.105 4.965 4.740 0.199 0.000 0.265 269 N C 0.053 175.734 175.510 0.285 0.000 1.184 269 N CA 0.260 53.409 53.050 0.165 0.000 0.943 269 N CB 0.266 38.803 38.487 0.082 0.000 1.080 269 N HN 0.518 nan 8.380 nan 0.000 0.477 270 F N 2.018 122.003 119.950 0.057 0.000 2.293 270 F HA -0.127 4.517 4.527 0.196 0.000 0.300 270 F C 2.274 178.162 175.800 0.146 0.000 1.086 270 F CA 0.277 58.364 58.000 0.144 0.000 1.375 270 F CB 0.099 39.255 39.000 0.260 0.000 1.045 270 F HN 0.651 nan 8.300 nan 0.000 0.516 271 A N 0.383 123.364 122.820 0.268 0.000 1.972 271 A HA -0.205 4.235 4.320 0.199 0.000 0.219 271 A C 1.658 179.293 177.584 0.084 0.000 1.169 271 A CA 1.735 53.866 52.037 0.156 0.000 0.635 271 A CB -0.553 18.505 19.000 0.097 0.000 0.810 271 A HN 0.301 nan 8.150 nan 0.000 0.446 272 N N -0.699 118.032 118.700 0.052 0.000 2.398 272 N HA 0.061 4.921 4.740 0.199 0.000 0.188 272 N C 1.201 176.650 175.510 -0.101 0.000 1.122 272 N CA 0.868 53.911 53.050 -0.012 0.000 0.866 272 N CB 0.420 38.904 38.487 -0.004 0.000 0.970 272 N HN 0.322 nan 8.380 nan 0.000 0.462 273 V N -0.808 118.992 119.914 -0.189 0.000 2.690 273 V HA 0.146 4.386 4.120 0.199 0.000 0.240 273 V C 0.359 176.076 176.094 -0.629 0.000 1.078 273 V CA 0.721 62.710 62.300 -0.519 0.000 1.102 273 V CB -0.141 31.156 31.823 -0.876 0.000 0.800 273 V HN 0.018 nan 8.190 nan 0.000 0.479 274 F N 1.469 121.360 119.950 -0.099 0.000 2.987 274 F HA 0.338 4.983 4.527 0.196 0.000 0.302 274 F C 1.689 177.454 175.800 -0.058 0.000 1.221 274 F CA -0.513 57.427 58.000 -0.100 0.000 1.307 274 F CB -0.987 37.941 39.000 -0.120 0.000 1.108 274 F HN 0.116 nan 8.300 nan 0.000 0.521 275 I N -0.486 120.096 120.570 0.020 0.000 2.404 275 I HA -0.351 3.939 4.170 0.199 0.000 0.236 275 I C 2.082 178.222 176.117 0.038 0.000 0.953 275 I CA 2.286 63.596 61.300 0.017 0.000 1.253 275 I CB -1.103 36.887 38.000 -0.016 0.000 0.960 275 I HN 0.326 nan 8.210 nan 0.000 0.402 276 G N -0.043 108.781 108.800 0.041 0.000 3.277 276 G HA2 0.637 4.717 3.960 0.199 0.000 0.243 276 G HA3 0.637 4.717 3.960 0.199 0.000 0.243 276 G C 0.539 175.465 174.900 0.043 0.000 1.107 276 G CA 0.236 45.357 45.100 0.036 0.000 0.771 276 G HN 0.797 nan 8.290 nan 0.000 0.544 277 A N 0.579 123.432 122.820 0.056 0.000 2.366 277 A HA 0.413 4.852 4.320 0.199 0.000 0.249 277 A C 0.627 178.222 177.584 0.018 0.000 1.084 277 A CA -0.507 51.549 52.037 0.032 0.000 0.794 277 A CB 0.220 19.222 19.000 0.004 0.000 1.034 277 A HN 0.238 nan 8.150 nan 0.000 0.491 278 N N 1.414 120.125 118.700 0.018 0.000 2.365 278 N HA 0.007 4.866 4.740 0.199 0.000 0.265 278 N C -1.762 173.734 175.510 -0.023 0.000 1.288 278 N CA -1.273 51.795 53.050 0.031 0.000 0.869 278 N CB 0.679 39.240 38.487 0.122 0.000 1.071 278 N HN 0.191 nan 8.380 nan 0.000 0.480 279 P HA -0.119 nan 4.420 nan 0.000 0.219 279 P C 1.444 178.734 177.300 -0.017 0.000 1.146 279 P CA 1.062 64.163 63.100 0.001 0.000 0.808 279 P CB 0.254 31.966 31.700 0.021 0.000 0.779 280 L N -1.198 120.025 121.223 0.001 0.000 2.093 280 L HA -0.128 4.331 4.340 0.199 0.000 0.208 280 L C 2.517 179.238 176.870 -0.248 0.000 1.085 280 L CA 1.441 56.301 54.840 0.033 0.000 0.755 280 L CB -1.185 40.979 42.059 0.176 0.000 0.904 280 L HN -0.045 nan 8.230 nan 0.000 0.435 281 A N -0.032 122.446 122.820 -0.571 0.000 1.877 281 A HA -0.158 4.282 4.320 0.199 0.000 0.216 281 A C 2.326 179.593 177.584 -0.527 0.000 1.186 281 A CA 1.890 53.335 52.037 -0.986 0.000 0.620 281 A CB -0.863 17.585 19.000 -0.920 0.000 0.822 281 A HN 0.191 nan 8.150 nan 0.000 0.443 282 V N 0.550 120.290 119.914 -0.290 0.000 2.287 282 V HA -0.302 3.937 4.120 0.199 0.000 0.248 282 V C 2.315 178.362 176.094 -0.078 0.000 1.053 282 V CA 2.561 64.783 62.300 -0.129 0.000 1.027 282 V CB -0.999 30.842 31.823 0.029 0.000 0.646 282 V HN 0.759 nan 8.190 nan 0.000 0.447 283 D N -0.222 120.129 120.400 -0.082 0.000 2.104 283 D HA -0.209 4.551 4.640 0.199 0.000 0.194 283 D C 1.979 178.197 176.300 -0.137 0.000 0.994 283 D CA 1.329 55.304 54.000 -0.041 0.000 0.830 283 D CB -0.131 40.714 40.800 0.076 0.000 0.959 283 D HN 0.264 nan 8.370 nan 0.000 0.452 284 L N 0.279 121.291 121.223 -0.352 0.000 2.046 284 L HA -0.062 4.397 4.340 0.199 0.000 0.208 284 L C 2.127 178.844 176.870 -0.255 0.000 1.077 284 L CA 1.481 56.021 54.840 -0.500 0.000 0.747 284 L CB -0.681 40.961 42.059 -0.695 0.000 0.896 284 L HN 0.234 nan 8.230 nan 0.000 0.432 285 L N -0.631 120.451 121.223 -0.236 0.000 2.043 285 L HA -0.261 4.199 4.340 0.199 0.000 0.212 285 L C 2.539 179.466 176.870 0.095 0.000 1.075 285 L CA 1.636 56.409 54.840 -0.111 0.000 0.752 285 L CB -0.670 41.240 42.059 -0.248 0.000 0.891 285 L HN 0.378 nan 8.230 nan 0.000 0.432 286 E N 0.073 120.264 120.200 -0.016 0.000 2.160 286 E HA -0.246 4.223 4.350 0.199 0.000 0.195 286 E C 2.051 178.545 176.600 -0.175 0.000 0.991 286 E CA 1.174 57.371 56.400 -0.338 0.000 0.810 286 E CB -0.016 29.437 29.700 -0.411 0.000 0.742 286 E HN 0.479 nan 8.360 nan 0.000 0.466 287 K N -0.304 120.041 120.400 -0.091 0.000 2.314 287 K HA 0.087 4.527 4.320 0.199 0.000 0.198 287 K C 1.916 178.518 176.600 0.005 0.000 1.045 287 K CA 0.494 56.759 56.287 -0.036 0.000 0.988 287 K CB 0.219 32.709 32.500 -0.016 0.000 0.783 287 K HN 0.058 nan 8.250 nan 0.000 0.484 288 M N -0.031 119.567 119.600 -0.004 0.000 2.357 288 M HA 0.043 4.642 4.480 0.199 0.000 0.266 288 M C 0.693 177.024 176.300 0.052 0.000 1.095 288 M CA 0.991 56.304 55.300 0.022 0.000 1.156 288 M CB 0.353 32.934 32.600 -0.031 0.000 1.365 288 M HN -0.020 nan 8.290 nan 0.000 0.447 289 L N 1.362 122.604 121.223 0.032 0.000 3.035 289 L HA 0.232 4.691 4.340 0.199 0.000 0.232 289 L C -0.677 176.359 176.870 0.277 0.000 1.341 289 L CA -0.641 54.180 54.840 -0.031 0.000 1.177 289 L CB -0.345 41.702 42.059 -0.020 0.000 1.555 289 L HN -0.052 nan 8.230 nan 0.000 0.473 290 V N 0.338 120.431 119.914 0.299 0.000 2.481 290 V HA 0.081 4.320 4.120 0.199 0.000 0.286 290 V C 1.127 177.419 176.094 0.331 0.000 1.042 290 V CA -0.524 61.923 62.300 0.246 0.000 0.928 290 V CB 2.434 34.323 31.823 0.110 0.000 0.986 290 V HN 0.282 nan 8.190 nan 0.000 0.462 291 L N 2.277 123.631 121.223 0.219 0.000 2.046 291 L HA 0.006 4.465 4.340 0.199 0.000 0.208 291 L C 1.268 178.102 176.870 -0.060 0.000 1.077 291 L CA 1.628 56.498 54.840 0.050 0.000 0.747 291 L CB -0.415 41.652 42.059 0.013 0.000 0.896 291 L HN 0.805 nan 8.230 nan 0.000 0.432 292 D N -1.341 119.051 120.400 -0.014 0.000 2.338 292 D HA -0.011 4.749 4.640 0.199 0.000 0.255 292 D C 1.413 177.702 176.300 -0.019 0.000 1.237 292 D CA 0.673 54.648 54.000 -0.042 0.000 0.883 292 D CB 1.125 41.923 40.800 -0.004 0.000 1.087 292 D HN 0.291 nan 8.370 nan 0.000 0.485 293 S N 2.715 118.375 115.700 -0.067 0.000 2.469 293 S HA -0.169 4.421 4.470 0.199 0.000 0.238 293 S C 1.106 175.714 174.600 0.013 0.000 0.998 293 S CA 0.698 58.885 58.200 -0.021 0.000 0.957 293 S CB 0.092 63.257 63.200 -0.059 0.000 0.764 293 S HN 0.438 nan 8.310 nan 0.000 0.514 294 D N 1.189 121.595 120.400 0.010 0.000 2.317 294 D HA 0.067 4.826 4.640 0.199 0.000 0.211 294 D C 1.386 177.703 176.300 0.029 0.000 0.966 294 D CA 0.693 54.706 54.000 0.023 0.000 0.876 294 D CB 0.029 40.845 40.800 0.026 0.000 0.927 294 D HN 0.338 nan 8.370 nan 0.000 0.519 295 K N 0.335 120.754 120.400 0.032 0.000 2.358 295 K HA 0.147 4.587 4.320 0.199 0.000 0.197 295 K C 0.537 177.165 176.600 0.047 0.000 1.025 295 K CA -0.202 56.106 56.287 0.036 0.000 1.104 295 K CB 0.669 33.188 32.500 0.031 0.000 0.855 295 K HN -0.028 nan 8.250 nan 0.000 0.531 296 R N 1.069 121.605 120.500 0.061 0.000 2.389 296 R HA 0.218 4.677 4.340 0.199 0.000 0.295 296 R C 0.217 176.559 176.300 0.070 0.000 1.075 296 R CA -0.254 55.894 56.100 0.079 0.000 1.005 296 R CB 0.443 30.810 30.300 0.111 0.000 0.987 296 R HN 0.077 nan 8.270 nan 0.000 0.452 297 I N 2.906 123.517 120.570 0.069 0.000 2.919 297 I HA -0.132 4.158 4.170 0.199 0.000 0.303 297 I C 0.609 176.775 176.117 0.083 0.000 1.221 297 I CA 0.792 62.135 61.300 0.073 0.000 1.444 297 I CB 0.611 38.654 38.000 0.072 0.000 1.331 297 I HN 0.758 nan 8.210 nan 0.000 0.572 298 T N 3.855 118.459 114.554 0.083 0.000 2.847 298 T HA 0.479 4.949 4.350 0.199 0.000 0.279 298 T C 1.111 175.872 174.700 0.102 0.000 0.984 298 T CA -0.217 61.941 62.100 0.098 0.000 0.988 298 T CB 1.558 70.478 68.868 0.086 0.000 1.040 298 T HN 0.718 nan 8.240 nan 0.000 0.528 299 A N 1.063 123.959 122.820 0.126 0.000 1.883 299 A HA 0.122 4.562 4.320 0.199 0.000 0.217 299 A C 2.672 180.276 177.584 0.034 0.000 1.186 299 A CA 2.107 54.179 52.037 0.058 0.000 0.624 299 A CB -1.639 17.379 19.000 0.030 0.000 0.822 299 A HN 1.284 nan 8.150 nan 0.000 0.444 300 A N -0.962 121.896 122.820 0.062 0.000 1.902 300 A HA -0.215 4.225 4.320 0.199 0.000 0.217 300 A C 2.134 179.761 177.584 0.070 0.000 1.181 300 A CA 1.776 53.852 52.037 0.066 0.000 0.623 300 A CB -0.581 18.466 19.000 0.078 0.000 0.818 300 A HN 0.665 nan 8.150 nan 0.000 0.443 301 Q N -0.688 119.159 119.800 0.078 0.000 2.046 301 Q HA -0.063 4.397 4.340 0.199 0.000 0.200 301 Q C 2.429 178.499 176.000 0.116 0.000 0.975 301 Q CA 1.417 57.273 55.803 0.089 0.000 0.836 301 Q CB -0.402 28.390 28.738 0.091 0.000 0.896 301 Q HN 0.676 nan 8.270 nan 0.000 0.428 302 A N 0.843 123.737 122.820 0.123 0.000 1.940 302 A HA -0.174 4.265 4.320 0.199 0.000 0.219 302 A C 2.056 179.783 177.584 0.239 0.000 1.176 302 A CA 1.121 53.275 52.037 0.196 0.000 0.631 302 A CB -0.727 18.359 19.000 0.143 0.000 0.814 302 A HN 0.310 nan 8.150 nan 0.000 0.446 303 L N -0.923 120.330 121.223 0.049 0.000 2.079 303 L HA -0.211 4.248 4.340 0.199 0.000 0.210 303 L C 2.784 179.493 176.870 -0.268 0.000 1.081 303 L CA 1.115 55.933 54.840 -0.037 0.000 0.752 303 L CB -0.431 41.627 42.059 -0.003 0.000 0.896 303 L HN 0.434 nan 8.230 nan 0.000 0.433 304 A N -2.176 120.490 122.820 -0.257 0.000 2.235 304 A HA -0.082 4.358 4.320 0.199 0.000 0.208 304 A C 0.936 178.512 177.584 -0.012 0.000 1.172 304 A CA 0.012 51.854 52.037 -0.325 0.000 0.786 304 A CB -0.782 18.178 19.000 -0.066 0.000 0.804 304 A HN 0.332 nan 8.150 nan 0.000 0.479 305 H N -0.092 119.036 119.070 0.096 0.000 2.732 305 H HA 0.332 5.008 4.556 0.200 0.000 0.351 305 H C 1.401 176.801 175.328 0.119 0.000 1.090 305 H CA 0.426 56.555 56.048 0.135 0.000 1.431 305 H CB 1.266 31.144 29.762 0.193 0.000 1.447 305 H HN 0.163 nan 8.280 nan 0.000 0.582 306 A N 5.123 127.795 122.820 -0.248 0.000 2.076 306 A HA -0.254 4.186 4.320 0.199 0.000 0.220 306 A C 1.932 179.565 177.584 0.081 0.000 1.160 306 A CA 1.174 53.173 52.037 -0.063 0.000 0.653 306 A CB -0.856 18.061 19.000 -0.139 0.000 0.801 306 A HN 0.851 nan 8.150 nan 0.000 0.455 307 Y N -0.220 120.114 120.300 0.057 0.000 2.193 307 Y HA -0.216 4.454 4.550 0.200 0.000 0.285 307 Y C 1.063 176.764 175.900 -0.331 0.000 1.166 307 Y CA 1.488 59.451 58.100 -0.228 0.000 1.181 307 Y CB -0.429 37.717 38.460 -0.524 0.000 0.976 307 Y HN 0.351 nan 8.280 nan 0.000 0.520 308 F N -1.120 118.918 119.950 0.147 0.000 2.668 308 F HA 0.373 5.019 4.527 0.198 0.000 0.297 308 F C 1.957 177.800 175.800 0.071 0.000 1.124 308 F CA 0.162 58.211 58.000 0.082 0.000 1.353 308 F CB -0.595 38.534 39.000 0.214 0.000 0.992 308 F HN 0.032 nan 8.300 nan 0.000 0.524 309 A N 0.187 123.089 122.820 0.137 0.000 1.958 309 A HA -0.243 4.197 4.320 0.199 0.000 0.221 309 A C 2.204 179.784 177.584 -0.006 0.000 1.178 309 A CA 1.632 53.720 52.037 0.085 0.000 0.642 309 A CB -0.344 18.673 19.000 0.028 0.000 0.816 309 A HN 0.320 nan 8.150 nan 0.000 0.453 310 Q N -2.223 117.507 119.800 -0.115 0.000 2.472 310 Q HA -0.031 4.428 4.340 0.199 0.000 0.208 310 Q C 0.774 176.400 176.000 -0.624 0.000 0.958 310 Q CA 1.066 56.644 55.803 -0.376 0.000 0.932 310 Q CB -0.194 28.229 28.738 -0.526 0.000 1.007 310 Q HN 0.940 nan 8.270 nan 0.000 0.508 311 Y N -2.140 118.056 120.300 -0.174 0.000 2.585 311 Y HA 0.106 4.776 4.550 0.200 0.000 0.272 311 Y C 0.743 176.352 175.900 -0.486 0.000 1.119 311 Y CA -0.666 57.174 58.100 -0.434 0.000 1.255 311 Y CB 0.136 38.162 38.460 -0.722 0.000 1.284 311 Y HN 0.086 nan 8.280 nan 0.000 0.499 312 H N 2.159 121.134 119.070 -0.158 0.000 3.070 312 H HA 0.138 4.814 4.556 0.200 0.000 0.313 312 H C -0.918 174.465 175.328 0.091 0.000 0.997 312 H CA 0.267 56.376 56.048 0.102 0.000 1.438 312 H CB 0.251 30.133 29.762 0.200 0.000 1.455 312 H HN 0.089 nan 8.280 nan 0.000 0.575 313 D N 6.573 126.890 120.400 -0.137 0.000 2.479 313 D HA 0.173 4.932 4.640 0.199 0.000 0.246 313 D C -2.156 173.994 176.300 -0.250 0.000 1.336 313 D CA -2.075 51.794 54.000 -0.218 0.000 0.967 313 D CB 1.666 42.447 40.800 -0.031 0.000 1.275 313 D HN 0.328 nan 8.370 nan 0.000 0.577 314 P HA -0.023 nan 4.420 nan 0.000 0.225 314 P C 0.155 177.445 177.300 -0.018 0.000 1.148 314 P CA 0.736 63.753 63.100 -0.138 0.000 0.779 314 P CB 0.524 32.175 31.700 -0.082 0.000 0.780 315 D N -0.882 119.501 120.400 -0.028 0.000 2.349 315 D HA 0.012 4.772 4.640 0.199 0.000 0.214 315 D C 0.239 176.549 176.300 0.017 0.000 1.063 315 D CA 0.508 54.510 54.000 0.003 0.000 0.847 315 D CB 0.062 40.859 40.800 -0.005 0.000 0.933 315 D HN 0.177 nan 8.370 nan 0.000 0.513 316 D N 0.762 121.180 120.400 0.030 0.000 2.945 316 D HA 0.092 4.851 4.640 0.199 0.000 0.366 316 D C -0.726 175.626 176.300 0.087 0.000 1.352 316 D CA -0.170 53.858 54.000 0.047 0.000 0.810 316 D CB 0.031 40.856 40.800 0.041 0.000 1.170 316 D HN -0.134 nan 8.370 nan 0.000 0.461 317 E N 1.318 121.579 120.200 0.101 0.000 3.374 317 E HA 0.254 4.723 4.350 0.199 0.000 0.223 317 E C -2.404 174.288 176.600 0.153 0.000 1.210 317 E CA -1.609 54.872 56.400 0.134 0.000 0.987 317 E CB 1.368 31.157 29.700 0.149 0.000 1.322 317 E HN 0.223 nan 8.360 nan 0.000 0.404 318 P HA 0.065 nan 4.420 nan 0.000 0.274 318 P C -0.159 177.331 177.300 0.317 0.000 1.237 318 P CA -0.429 62.792 63.100 0.203 0.000 0.793 318 P CB 0.921 32.715 31.700 0.157 0.000 0.977 319 V N -1.993 118.057 119.914 0.227 0.000 3.093 319 V HA 0.886 5.125 4.120 0.199 0.000 0.320 319 V C -0.018 176.105 176.094 0.048 0.000 1.093 319 V CA -1.455 60.920 62.300 0.125 0.000 1.016 319 V CB 0.959 32.807 31.823 0.042 0.000 1.096 319 V HN 0.676 nan 8.190 nan 0.000 0.452 320 A N 0.754 123.375 122.820 -0.331 0.000 2.316 320 A HA 0.541 4.981 4.320 0.199 0.000 0.284 320 A C -0.025 177.518 177.584 -0.068 0.000 1.115 320 A CA -0.420 51.350 52.037 -0.445 0.000 0.812 320 A CB -0.106 18.389 19.000 -0.841 0.000 1.064 320 A HN 0.957 nan 8.150 nan 0.000 0.489 321 D N 1.467 121.876 120.400 0.015 0.000 2.419 321 D HA 0.238 4.997 4.640 0.199 0.000 0.236 321 D C -2.246 174.224 176.300 0.283 0.000 1.165 321 D CA -0.371 53.705 54.000 0.128 0.000 0.882 321 D CB -0.083 40.785 40.800 0.113 0.000 1.201 321 D HN 0.214 nan 8.370 nan 0.000 0.443 322 P HA -0.071 nan 4.420 nan 0.000 0.260 322 P C -0.817 176.594 177.300 0.186 0.000 1.172 322 P CA 0.409 63.607 63.100 0.164 0.000 0.760 322 P CB 0.032 31.794 31.700 0.103 0.000 0.773 323 Y N 3.463 123.699 120.300 -0.106 0.000 2.356 323 Y HA 0.267 4.935 4.550 0.198 0.000 0.334 323 Y C -0.116 175.699 175.900 -0.142 0.000 0.958 323 Y CA -1.610 56.274 58.100 -0.360 0.000 1.196 323 Y CB 0.559 38.742 38.460 -0.461 0.000 1.137 323 Y HN 0.242 nan 8.280 nan 0.000 0.485 324 D N 5.170 125.320 120.400 -0.417 0.000 2.383 324 D HA 0.052 4.812 4.640 0.199 0.000 0.245 324 D C -0.088 175.944 176.300 -0.447 0.000 1.263 324 D CA 0.482 54.303 54.000 -0.300 0.000 0.936 324 D CB 0.595 41.329 40.800 -0.110 0.000 1.053 324 D HN 0.774 nan 8.370 nan 0.000 0.507 325 Q N 1.512 121.070 119.800 -0.403 0.000 2.204 325 Q HA 0.029 4.489 4.340 0.199 0.000 0.209 325 Q C 1.617 177.436 176.000 -0.302 0.000 0.861 325 Q CA -0.161 55.413 55.803 -0.382 0.000 0.971 325 Q CB 0.426 28.947 28.738 -0.362 0.000 1.095 325 Q HN 0.497 nan 8.270 nan 0.000 0.486 326 S N 0.487 116.125 115.700 -0.102 0.000 2.419 326 S HA -0.209 4.380 4.470 0.199 0.000 0.233 326 S C 1.741 176.349 174.600 0.013 0.000 1.016 326 S CA 0.903 59.074 58.200 -0.048 0.000 0.974 326 S CB -0.763 62.442 63.200 0.008 0.000 0.786 326 S HN 0.623 nan 8.310 nan 0.000 0.492 327 F N 2.342 122.367 119.950 0.125 0.000 2.287 327 F HA 0.018 4.665 4.527 0.200 0.000 0.301 327 F C 1.979 177.966 175.800 0.313 0.000 1.069 327 F CA 1.189 59.361 58.000 0.287 0.000 1.372 327 F CB -0.679 38.639 39.000 0.530 0.000 1.056 327 F HN 0.072 nan 8.300 nan 0.000 0.523 328 E N 1.012 120.820 120.200 -0.653 0.000 2.204 328 E HA -0.142 4.327 4.350 0.199 0.000 0.194 328 E C 2.304 178.841 176.600 -0.104 0.000 0.989 328 E CA 1.357 57.460 56.400 -0.495 0.000 0.824 328 E CB -0.405 28.957 29.700 -0.564 0.000 0.756 328 E HN 0.655 nan 8.360 nan 0.000 0.477 329 S N -0.121 115.549 115.700 -0.050 0.000 2.593 329 S HA 0.126 4.715 4.470 0.199 0.000 0.217 329 S C 0.994 175.637 174.600 0.073 0.000 0.966 329 S CA -0.265 57.940 58.200 0.008 0.000 0.914 329 S CB 0.262 63.453 63.200 -0.015 0.000 0.776 329 S HN -0.095 nan 8.310 nan 0.000 0.523 330 R N 1.659 122.255 120.500 0.160 0.000 2.457 330 R HA 0.473 4.932 4.340 0.199 0.000 0.284 330 R C -1.379 175.068 176.300 0.246 0.000 1.024 330 R CA -0.172 56.024 56.100 0.159 0.000 1.025 330 R CB 0.625 31.005 30.300 0.133 0.000 1.063 330 R HN 0.125 nan 8.270 nan 0.000 0.493 331 D N 4.038 124.506 120.400 0.114 0.000 2.438 331 D HA 0.256 5.016 4.640 0.199 0.000 0.257 331 D C -0.563 175.739 176.300 0.003 0.000 1.148 331 D CA -0.136 53.946 54.000 0.137 0.000 0.902 331 D CB 0.792 41.642 40.800 0.083 0.000 1.062 331 D HN 0.240 nan 8.370 nan 0.000 0.518 332 L N 0.477 121.650 121.223 -0.082 0.000 2.298 332 L HA 0.508 4.967 4.340 0.199 0.000 0.268 332 L C -0.109 176.649 176.870 -0.188 0.000 1.010 332 L CA -1.226 53.387 54.840 -0.379 0.000 0.812 332 L CB 1.026 42.481 42.059 -1.006 0.000 1.331 332 L HN -0.047 nan 8.230 nan 0.000 0.450 333 L N 0.828 121.929 121.223 -0.203 0.000 2.439 333 L HA 0.252 4.711 4.340 0.199 0.000 0.261 333 L C 1.329 178.199 176.870 -0.000 0.000 1.153 333 L CA 0.200 55.003 54.840 -0.061 0.000 0.808 333 L CB 0.700 42.712 42.059 -0.078 0.000 1.126 333 L HN 0.557 nan 8.230 nan 0.000 0.460 334 I N 0.598 121.222 120.570 0.091 0.000 2.194 334 I HA -0.312 3.978 4.170 0.199 0.000 0.246 334 I C 1.439 177.572 176.117 0.025 0.000 1.093 334 I CA 1.340 62.725 61.300 0.141 0.000 1.355 334 I CB -0.088 37.973 38.000 0.102 0.000 1.046 334 I HN 0.664 nan 8.210 nan 0.000 0.413 335 D N 0.521 120.891 120.400 -0.051 0.000 2.219 335 D HA -0.127 4.633 4.640 0.199 0.000 0.205 335 D C 2.122 178.349 176.300 -0.122 0.000 0.970 335 D CA 0.915 54.850 54.000 -0.109 0.000 0.851 335 D CB 0.011 40.755 40.800 -0.093 0.000 0.943 335 D HN 0.430 nan 8.370 nan 0.000 0.488 336 E N -0.613 119.497 120.200 -0.150 0.000 2.016 336 E HA -0.138 4.331 4.350 0.199 0.000 0.190 336 E C 2.203 178.670 176.600 -0.221 0.000 0.985 336 E CA 0.660 56.918 56.400 -0.237 0.000 0.802 336 E CB -0.261 29.217 29.700 -0.370 0.000 0.762 336 E HN 0.392 nan 8.360 nan 0.000 0.448 337 W N 1.871 123.090 121.300 -0.135 0.000 2.321 337 W HA -0.217 4.564 4.660 0.201 0.000 0.306 337 W C 2.545 178.994 176.519 -0.116 0.000 1.217 337 W CA 0.852 58.111 57.345 -0.143 0.000 1.257 337 W CB -0.053 29.400 29.460 -0.011 0.000 1.145 337 W HN 0.051 nan 8.180 nan 0.000 0.509 338 K N 0.185 120.574 120.400 -0.018 0.000 2.032 338 K HA -0.232 4.208 4.320 0.199 0.000 0.209 338 K C 2.301 178.867 176.600 -0.058 0.000 1.048 338 K CA 1.794 57.798 56.287 -0.472 0.000 0.927 338 K CB -0.546 31.445 32.500 -0.848 0.000 0.712 338 K HN 0.018 nan 8.250 nan 0.000 0.441 339 S N 0.272 115.956 115.700 -0.028 0.000 2.383 339 S HA -0.089 4.501 4.470 0.199 0.000 0.227 339 S C 1.874 176.550 174.600 0.126 0.000 1.026 339 S CA 0.848 59.079 58.200 0.052 0.000 0.981 339 S CB -0.117 63.069 63.200 -0.022 0.000 0.818 339 S HN 0.252 nan 8.310 nan 0.000 0.472 340 L N 1.363 122.622 121.223 0.059 0.000 2.141 340 L HA 0.007 4.467 4.340 0.199 0.000 0.209 340 L C 2.700 179.762 176.870 0.320 0.000 1.094 340 L CA 1.700 56.581 54.840 0.069 0.000 0.763 340 L CB -1.343 40.540 42.059 -0.294 0.000 0.908 340 L HN 0.276 nan 8.230 nan 0.000 0.437 341 T N -1.961 112.851 114.554 0.431 0.000 2.777 341 T HA -0.236 4.234 4.350 0.199 0.000 0.266 341 T C 1.774 176.732 174.700 0.430 0.000 1.040 341 T CA 1.338 63.782 62.100 0.573 0.000 1.141 341 T CB -0.432 68.879 68.868 0.738 0.000 0.868 341 T HN 0.230 nan 8.240 nan 0.000 0.444 342 Y N 2.480 122.923 120.300 0.238 0.000 2.165 342 Y HA -0.196 4.473 4.550 0.199 0.000 0.286 342 Y C 2.036 177.896 175.900 -0.066 0.000 1.155 342 Y CA 1.410 59.416 58.100 -0.158 0.000 1.164 342 Y CB -0.479 37.825 38.460 -0.261 0.000 0.978 342 Y HN 0.166 nan 8.280 nan 0.000 0.513 343 D N -0.065 120.373 120.400 0.065 0.000 2.149 343 D HA -0.176 4.584 4.640 0.199 0.000 0.198 343 D C 2.008 178.310 176.300 0.004 0.000 0.990 343 D CA 1.519 55.526 54.000 0.011 0.000 0.839 343 D CB -0.189 40.666 40.800 0.091 0.000 0.948 343 D HN 0.456 nan 8.370 nan 0.000 0.460 344 E N 0.395 120.647 120.200 0.087 0.000 2.106 344 E HA -0.072 4.397 4.350 0.199 0.000 0.192 344 E C 2.484 179.125 176.600 0.067 0.000 0.984 344 E CA 0.220 56.682 56.400 0.103 0.000 0.806 344 E CB -0.182 29.600 29.700 0.137 0.000 0.750 344 E HN 0.174 nan 8.360 nan 0.000 0.458 345 V N 1.467 121.372 119.914 -0.015 0.000 2.233 345 V HA -0.264 3.976 4.120 0.199 0.000 0.247 345 V C 2.405 178.455 176.094 -0.072 0.000 1.050 345 V CA 1.504 63.764 62.300 -0.067 0.000 1.010 345 V CB -0.486 31.229 31.823 -0.179 0.000 0.637 345 V HN 0.129 nan 8.190 nan 0.000 0.444 346 I N 1.318 121.743 120.570 -0.242 0.000 2.208 346 I HA -0.214 4.075 4.170 0.199 0.000 0.245 346 I C 2.514 178.615 176.117 -0.027 0.000 1.097 346 I CA 2.138 63.324 61.300 -0.190 0.000 1.363 346 I CB -0.641 37.168 38.000 -0.318 0.000 1.051 346 I HN 0.476 nan 8.210 nan 0.000 0.413 347 S N -0.468 115.237 115.700 0.008 0.000 2.603 347 S HA -0.019 4.570 4.470 0.199 0.000 0.220 347 S C 0.840 175.492 174.600 0.087 0.000 0.967 347 S CA -0.448 57.777 58.200 0.042 0.000 0.920 347 S CB -1.022 62.202 63.200 0.040 0.000 0.773 347 S HN 0.214 nan 8.310 nan 0.000 0.529 348 F N 2.947 122.894 119.950 -0.004 0.000 2.578 348 F HA 0.398 5.044 4.527 0.199 0.000 0.376 348 F C -0.364 175.451 175.800 0.024 0.000 1.085 348 F CA -0.394 57.617 58.000 0.018 0.000 1.260 348 F CB 0.650 39.668 39.000 0.030 0.000 1.095 348 F HN -0.061 nan 8.300 nan 0.000 0.573 349 V N 8.532 127.981 119.914 -0.774 0.000 2.357 349 V HA 0.339 4.579 4.120 0.199 0.000 0.284 349 V C -1.928 173.542 176.094 -1.040 0.000 1.018 349 V CA -1.712 60.210 62.300 -0.631 0.000 0.841 349 V CB 1.067 32.695 31.823 -0.324 0.000 0.991 349 V HN 0.673 nan 8.190 nan 0.000 0.437 350 P HA 0.340 nan 4.420 nan 0.000 0.272 350 P C -2.633 174.572 177.300 -0.158 0.000 1.230 350 P CA -1.293 61.658 63.100 -0.249 0.000 0.788 350 P CB -0.093 31.679 31.700 0.120 0.000 0.949 351 P HA 0.269 nan 4.420 nan 0.000 0.273 351 P C -2.157 175.126 177.300 -0.028 0.000 1.250 351 P CA -0.905 62.170 63.100 -0.042 0.000 0.793 351 P CB -1.319 30.379 31.700 -0.003 0.000 1.011 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 352 P CB 0.000 31.681 31.700 -0.032 0.000 0.726