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 1uxy_1_A DATA FIRST_RESID 3 DATA SEQUENCE HSLKPWNTFG IDHNAQHIVC AEDEQQLLNA WQYATAEGQP VLILGEGSNV DATA SEQUENCE LFLEDYRGTV IINRIKGIEI HDEPDAWYLH VGAGENWHRL VKYTLQEGMP DATA SEQUENCE GLENLALIPG CVGSSPIQNI GAYGVELQRV CAYVDSVELA TGKQVRLTAK DATA SEQUENCE ECRFGYRDSI FKHEYQDRFA IVAVGLRLPK EWQPVLTYGD LTRLDPTTVT DATA SEQUENCE PQQVFNAVCH MRTTKLPDPK VNGNAGAFFK NPVVSAETAK ALLSQFPTAP DATA SEQUENCE NYPQADGSVK LAAGWLIDQC QLKGMQIGGA AVHRQQALVL INEDNAKSED DATA SEQUENCE VVQLAHHVRQ KVGEKFNVWL EPEVRFIGAS GEVSAVETIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.352 175.328 0.040 0.000 0.993 3 H CA 0.000 56.059 56.048 0.018 0.000 1.023 3 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 4 S N 1.515 117.325 115.700 0.183 0.000 2.531 4 S HA 0.212 4.690 4.470 0.014 0.000 0.279 4 S C 1.373 176.074 174.600 0.169 0.000 1.305 4 S CA -0.347 57.928 58.200 0.126 0.000 1.058 4 S CB 0.276 63.523 63.200 0.077 0.000 0.899 4 S HN 0.284 nan 8.310 nan 0.000 0.493 5 L N 4.806 126.071 121.223 0.070 0.000 2.558 5 L HA 0.152 4.500 4.340 0.014 0.000 0.225 5 L C 2.343 179.263 176.870 0.083 0.000 1.128 5 L CA 0.224 55.104 54.840 0.066 0.000 0.868 5 L CB -0.249 41.550 42.059 -0.433 0.000 1.006 5 L HN 0.707 nan 8.230 nan 0.000 0.454 6 K N 1.347 121.754 120.400 0.011 0.000 2.059 6 K HA -0.198 4.130 4.320 0.014 0.000 0.212 6 K C -0.626 175.910 176.600 -0.107 0.000 1.050 6 K CA 1.788 58.058 56.287 -0.028 0.000 0.927 6 K CB -0.649 31.824 32.500 -0.046 0.000 0.714 6 K HN 0.172 nan 8.250 nan 0.000 0.447 7 P HA -0.103 nan 4.420 nan 0.000 0.223 7 P C -0.160 176.737 177.300 -0.672 0.000 1.151 7 P CA 1.033 63.770 63.100 -0.604 0.000 0.787 7 P CB -0.023 31.082 31.700 -0.992 0.000 0.788 8 W N 0.236 121.563 121.300 0.045 0.000 3.278 8 W HA 0.163 4.833 4.660 0.018 0.000 0.308 8 W C 0.157 176.763 176.519 0.144 0.000 1.253 8 W CA -0.532 56.859 57.345 0.077 0.000 1.759 8 W CB -0.672 28.823 29.460 0.059 0.000 1.093 8 W HN 0.032 nan 8.180 nan 0.000 0.648 9 N N -1.609 117.258 118.700 0.279 0.000 2.310 9 N HA 0.220 4.969 4.740 0.014 0.000 0.292 9 N C 0.596 176.212 175.510 0.176 0.000 1.049 9 N CA -0.332 52.893 53.050 0.292 0.000 0.849 9 N CB 1.634 40.392 38.487 0.451 0.000 1.532 9 N HN -0.110 nan 8.380 nan 0.000 0.479 10 T N -1.426 113.205 114.554 0.129 0.000 2.929 10 T HA -0.151 4.207 4.350 0.014 0.000 0.271 10 T C 0.971 175.694 174.700 0.039 0.000 1.085 10 T CA 0.768 62.896 62.100 0.047 0.000 1.125 10 T CB -0.533 68.333 68.868 -0.004 0.000 0.874 10 T HN 0.451 nan 8.240 nan 0.000 0.494 11 F N 2.423 122.394 119.950 0.035 0.000 2.365 11 F HA 0.278 4.813 4.527 0.014 0.000 0.300 11 F C 2.046 177.854 175.800 0.013 0.000 1.090 11 F CA 0.352 58.369 58.000 0.029 0.000 1.408 11 F CB -0.619 38.410 39.000 0.049 0.000 1.060 11 F HN 0.456 nan 8.300 nan 0.000 0.534 12 G N 0.649 109.581 108.800 0.219 0.000 2.147 12 G HA2 -0.257 3.711 3.960 0.014 0.000 0.244 12 G HA3 -0.257 3.711 3.960 0.014 0.000 0.244 12 G C 0.214 175.171 174.900 0.096 0.000 1.005 12 G CA 0.024 45.192 45.100 0.113 0.000 0.713 12 G HN 0.128 nan 8.290 nan 0.000 0.515 13 I N 1.160 121.807 120.570 0.128 0.000 2.598 13 I HA 0.184 4.362 4.170 0.014 0.000 0.284 13 I C 0.222 176.297 176.117 -0.070 0.000 1.140 13 I CA -0.484 60.817 61.300 0.002 0.000 1.420 13 I CB 1.033 39.045 38.000 0.020 0.000 1.387 13 I HN 0.100 nan 8.210 nan 0.000 0.553 14 D N 7.091 127.374 120.400 -0.194 0.000 2.428 14 D HA 0.289 4.937 4.640 0.014 0.000 0.221 14 D C -0.413 175.698 176.300 -0.314 0.000 1.123 14 D CA 0.080 53.974 54.000 -0.176 0.000 0.869 14 D CB 0.273 41.003 40.800 -0.116 0.000 1.032 14 D HN 0.339 nan 8.370 nan 0.000 0.506 15 H N 1.737 120.785 119.070 -0.036 0.000 2.960 15 H HA 0.463 5.028 4.556 0.014 0.000 0.338 15 H C -0.474 174.814 175.328 -0.067 0.000 1.261 15 H CA -0.700 55.322 56.048 -0.044 0.000 1.136 15 H CB 1.334 31.078 29.762 -0.030 0.000 1.875 15 H HN 0.319 nan 8.280 nan 0.000 0.550 16 N N -0.603 118.174 118.700 0.129 0.000 2.404 16 N HA 0.678 5.426 4.740 0.014 0.000 0.297 16 N C -1.073 174.494 175.510 0.095 0.000 1.163 16 N CA -0.652 52.454 53.050 0.094 0.000 0.864 16 N CB 2.452 40.983 38.487 0.072 0.000 1.247 16 N HN 0.600 nan 8.380 nan 0.000 0.510 17 A N 0.262 123.163 122.820 0.136 0.000 2.413 17 A HA 0.352 4.680 4.320 0.014 0.000 0.307 17 A C 0.444 178.108 177.584 0.135 0.000 1.087 17 A CA -0.533 51.599 52.037 0.159 0.000 0.750 17 A CB 1.384 20.459 19.000 0.125 0.000 1.296 17 A HN 0.585 nan 8.150 nan 0.000 0.423 18 Q N 0.179 120.015 119.800 0.061 0.000 2.124 18 Q HA -0.071 4.277 4.340 0.014 0.000 0.202 18 Q C -0.327 175.348 176.000 -0.541 0.000 0.977 18 Q CA 1.758 57.492 55.803 -0.114 0.000 0.850 18 Q CB -0.189 28.506 28.738 -0.072 0.000 0.901 18 Q HN 0.800 nan 8.270 nan 0.000 0.429 19 H N -2.333 116.723 119.070 -0.023 0.000 3.046 19 H HA 0.516 5.079 4.556 0.012 0.000 0.363 19 H C -1.049 174.242 175.328 -0.062 0.000 1.203 19 H CA -0.501 55.501 56.048 -0.077 0.000 1.169 19 H CB 1.621 31.370 29.762 -0.021 0.000 1.851 19 H HN -0.110 nan 8.280 nan 0.000 0.546 20 I N 2.668 123.241 120.570 0.006 0.000 2.466 20 I HA 0.456 4.634 4.170 0.014 0.000 0.289 20 I C -0.835 175.196 176.117 -0.144 0.000 1.026 20 I CA -1.145 60.072 61.300 -0.138 0.000 1.078 20 I CB 1.861 39.703 38.000 -0.263 0.000 1.249 20 I HN 0.346 nan 8.210 nan 0.000 0.429 21 V N 2.352 122.165 119.914 -0.168 0.000 2.638 21 V HA 0.506 4.634 4.120 0.014 0.000 0.306 21 V C -0.514 175.473 176.094 -0.177 0.000 1.052 21 V CA -0.655 61.567 62.300 -0.130 0.000 0.885 21 V CB 1.311 33.104 31.823 -0.050 0.000 0.999 21 V HN 0.822 nan 8.190 nan 0.000 0.424 22 C N 5.322 124.528 119.300 -0.156 0.000 2.281 22 C HA 0.773 5.241 4.460 0.014 0.000 0.336 22 C C 1.127 176.084 174.990 -0.056 0.000 1.217 22 C CA 0.108 59.051 59.018 -0.125 0.000 1.730 22 C CB -0.288 27.405 27.740 -0.078 0.000 2.338 22 C HN 1.172 nan 8.230 nan 0.000 0.521 23 A N 3.604 126.400 122.820 -0.041 0.000 2.310 23 A HA 0.345 4.673 4.320 0.014 0.000 0.300 23 A C 0.866 178.448 177.584 -0.005 0.000 1.269 23 A CA -0.229 51.800 52.037 -0.014 0.000 0.909 23 A CB 0.172 19.172 19.000 -0.001 0.000 1.144 23 A HN 0.916 nan 8.150 nan 0.000 0.540 24 E N 1.248 121.448 120.200 -0.001 0.000 2.371 24 E HA 0.015 4.373 4.350 0.014 0.000 0.194 24 E C -0.254 176.351 176.600 0.008 0.000 1.012 24 E CA 0.952 57.355 56.400 0.006 0.000 0.860 24 E CB 0.159 29.863 29.700 0.006 0.000 0.811 24 E HN 0.946 nan 8.360 nan 0.000 0.502 25 D N -1.670 118.735 120.400 0.008 0.000 2.643 25 D HA 0.018 4.666 4.640 0.014 0.000 0.283 25 D C 0.374 176.681 176.300 0.012 0.000 1.242 25 D CA -0.762 53.245 54.000 0.012 0.000 0.863 25 D CB 0.543 41.350 40.800 0.012 0.000 1.382 25 D HN -0.165 nan 8.370 nan 0.000 0.444 26 E N -0.515 119.694 120.200 0.015 0.000 2.077 26 E HA -0.309 4.049 4.350 0.014 0.000 0.193 26 E C 1.673 178.280 176.600 0.011 0.000 0.989 26 E CA 1.375 57.782 56.400 0.012 0.000 0.800 26 E CB 0.096 29.805 29.700 0.015 0.000 0.746 26 E HN 0.557 nan 8.360 nan 0.000 0.452 27 Q N 0.042 119.849 119.800 0.012 0.000 2.096 27 Q HA -0.258 4.090 4.340 0.014 0.000 0.204 27 Q C 2.225 178.236 176.000 0.019 0.000 0.982 27 Q CA 1.829 57.640 55.803 0.013 0.000 0.850 27 Q CB 0.033 28.776 28.738 0.009 0.000 0.901 27 Q HN 0.409 nan 8.270 nan 0.000 0.422 28 Q N 0.257 120.064 119.800 0.012 0.000 2.050 28 Q HA -0.178 4.170 4.340 0.014 0.000 0.202 28 Q C 2.314 178.332 176.000 0.030 0.000 0.980 28 Q CA 1.507 57.316 55.803 0.010 0.000 0.840 28 Q CB -0.217 28.521 28.738 -0.000 0.000 0.898 28 Q HN 0.452 nan 8.270 nan 0.000 0.424 29 L N 0.466 121.709 121.223 0.033 0.000 1.989 29 L HA -0.235 4.114 4.340 0.014 0.000 0.211 29 L C 2.314 179.247 176.870 0.104 0.000 1.071 29 L CA 1.099 55.971 54.840 0.054 0.000 0.749 29 L CB -0.309 41.767 42.059 0.029 0.000 0.890 29 L HN 0.226 nan 8.230 nan 0.000 0.431 30 L N 0.286 121.552 121.223 0.072 0.000 2.042 30 L HA -0.280 4.068 4.340 0.014 0.000 0.210 30 L C 2.078 179.063 176.870 0.192 0.000 1.076 30 L CA 2.200 57.102 54.840 0.103 0.000 0.749 30 L CB -0.848 41.232 42.059 0.034 0.000 0.893 30 L HN 0.382 nan 8.230 nan 0.000 0.432 31 N N -1.072 117.700 118.700 0.120 0.000 2.142 31 N HA -0.155 4.593 4.740 0.014 0.000 0.186 31 N C 1.834 177.424 175.510 0.134 0.000 1.023 31 N CA 0.982 54.096 53.050 0.106 0.000 0.852 31 N CB -0.239 38.267 38.487 0.033 0.000 0.998 31 N HN 0.477 nan 8.380 nan 0.000 0.424 32 A N 0.523 123.417 122.820 0.123 0.000 1.902 32 A HA -0.187 4.141 4.320 0.014 0.000 0.217 32 A C 1.923 179.619 177.584 0.186 0.000 1.181 32 A CA 1.123 53.236 52.037 0.127 0.000 0.623 32 A CB -1.041 18.012 19.000 0.090 0.000 0.818 32 A HN 0.592 nan 8.150 nan 0.000 0.443 33 W N 0.664 121.990 121.300 0.043 0.000 2.354 33 W HA -0.217 4.450 4.660 0.011 0.000 0.315 33 W C 2.427 178.969 176.519 0.038 0.000 1.206 33 W CA 2.160 59.527 57.345 0.037 0.000 1.290 33 W CB -0.310 29.160 29.460 0.017 0.000 1.152 33 W HN 0.458 nan 8.180 nan 0.000 0.489 34 Q N -1.186 118.778 119.800 0.273 0.000 2.096 34 Q HA -0.306 4.042 4.340 0.014 0.000 0.204 34 Q C 2.081 178.050 176.000 -0.051 0.000 0.982 34 Q CA 2.114 57.970 55.803 0.087 0.000 0.850 34 Q CB -0.917 27.949 28.738 0.213 0.000 0.901 34 Q HN 0.438 nan 8.270 nan 0.000 0.422 35 Y N 0.938 121.177 120.300 -0.101 0.000 2.114 35 Y HA -0.251 4.306 4.550 0.013 0.000 0.284 35 Y C 2.280 178.071 175.900 -0.183 0.000 1.143 35 Y CA 1.370 59.395 58.100 -0.125 0.000 1.135 35 Y CB -0.664 37.732 38.460 -0.107 0.000 0.980 35 Y HN 0.088 nan 8.280 nan 0.000 0.499 36 A N -0.382 122.306 122.820 -0.221 0.000 1.865 36 A HA -0.252 4.076 4.320 0.014 0.000 0.217 36 A C 2.317 179.670 177.584 -0.387 0.000 1.191 36 A CA 3.059 54.911 52.037 -0.310 0.000 0.623 36 A CB -1.653 17.246 19.000 -0.168 0.000 0.826 36 A HN 0.609 nan 8.150 nan 0.000 0.444 37 T N -1.992 112.239 114.554 -0.538 0.000 2.881 37 T HA 0.079 4.437 4.350 0.014 0.000 0.270 37 T C 1.855 176.326 174.700 -0.381 0.000 1.068 37 T CA 1.593 63.358 62.100 -0.558 0.000 1.131 37 T CB -0.525 67.751 68.868 -0.986 0.000 0.871 37 T HN 0.600 nan 8.240 nan 0.000 0.479 38 A N 1.983 124.596 122.820 -0.346 0.000 1.969 38 A HA -0.023 4.305 4.320 0.014 0.000 0.218 38 A C 2.171 179.608 177.584 -0.246 0.000 1.169 38 A CA 0.986 52.878 52.037 -0.241 0.000 0.635 38 A CB -0.305 18.584 19.000 -0.184 0.000 0.810 38 A HN 0.466 nan 8.150 nan 0.000 0.445 39 E N -0.597 119.406 120.200 -0.328 0.000 2.416 39 E HA 0.191 4.549 4.350 0.014 0.000 0.189 39 E C 1.157 177.633 176.600 -0.207 0.000 1.091 39 E CA 0.540 56.768 56.400 -0.287 0.000 0.889 39 E CB -0.593 28.875 29.700 -0.388 0.000 1.015 39 E HN 0.745 nan 8.360 nan 0.000 0.479 40 G N 2.213 110.892 108.800 -0.202 0.000 2.166 40 G HA2 -0.340 3.628 3.960 0.014 0.000 0.260 40 G HA3 -0.340 3.628 3.960 0.014 0.000 0.260 40 G C 0.272 175.078 174.900 -0.157 0.000 0.986 40 G CA 0.959 45.963 45.100 -0.160 0.000 0.683 40 G HN 0.477 nan 8.290 nan 0.000 0.527 41 Q N 0.313 120.003 119.800 -0.183 0.000 2.214 41 Q HA 0.740 5.088 4.340 0.014 0.000 0.251 41 Q C -2.504 173.400 176.000 -0.160 0.000 0.936 41 Q CA -2.339 53.366 55.803 -0.164 0.000 0.894 41 Q CB 2.333 30.986 28.738 -0.141 0.000 1.252 41 Q HN 0.269 nan 8.270 nan 0.000 0.448 42 P HA 0.106 nan 4.420 nan 0.000 0.274 42 P C -0.812 176.544 177.300 0.093 0.000 1.246 42 P CA -0.354 62.729 63.100 -0.027 0.000 0.795 42 P CB 0.985 32.667 31.700 -0.030 0.000 1.006 43 V N 1.912 121.959 119.914 0.221 0.000 2.735 43 V HA 0.427 4.555 4.120 0.014 0.000 0.310 43 V C -0.132 176.167 176.094 0.342 0.000 1.061 43 V CA -0.699 61.778 62.300 0.295 0.000 0.913 43 V CB 1.736 33.716 31.823 0.262 0.000 1.005 43 V HN 0.426 nan 8.190 nan 0.000 0.428 44 L N 5.426 126.796 121.223 0.244 0.000 2.409 44 L HA 0.654 5.003 4.340 0.014 0.000 0.272 44 L C -0.928 175.986 176.870 0.073 0.000 0.980 44 L CA -0.143 54.748 54.840 0.085 0.000 0.826 44 L CB 1.548 43.493 42.059 -0.190 0.000 1.268 44 L HN 0.443 nan 8.230 nan 0.000 0.407 45 I N 6.089 126.704 120.570 0.075 0.000 2.353 45 I HA 0.403 4.581 4.170 0.014 0.000 0.293 45 I C -0.180 175.953 176.117 0.028 0.000 0.992 45 I CA -0.336 60.995 61.300 0.052 0.000 1.268 45 I CB 1.090 39.121 38.000 0.052 0.000 1.387 45 I HN 0.561 nan 8.210 nan 0.000 0.478 46 L N 4.040 125.278 121.223 0.024 0.000 2.323 46 L HA 0.676 5.024 4.340 0.014 0.000 0.265 46 L C 0.974 177.872 176.870 0.046 0.000 1.012 46 L CA -0.486 54.380 54.840 0.044 0.000 0.820 46 L CB 2.229 44.345 42.059 0.096 0.000 1.334 46 L HN 0.711 nan 8.230 nan 0.000 0.427 47 G N -0.376 108.458 108.800 0.058 0.000 2.543 47 G HA2 0.094 4.063 3.960 0.014 0.000 0.221 47 G HA3 0.094 4.063 3.960 0.014 0.000 0.221 47 G C 0.589 175.560 174.900 0.118 0.000 1.902 47 G CA 0.106 45.246 45.100 0.066 0.000 0.838 47 G HN 0.667 nan 8.290 nan 0.000 0.650 48 E N 0.177 120.447 120.200 0.115 0.000 2.501 48 E HA 0.286 4.644 4.350 0.014 0.000 0.201 48 E C 1.157 177.852 176.600 0.158 0.000 1.016 48 E CA 0.146 56.634 56.400 0.148 0.000 0.920 48 E CB 0.702 30.467 29.700 0.109 0.000 1.023 48 E HN 0.559 nan 8.360 nan 0.000 0.474 49 G N 2.502 111.388 108.800 0.143 0.000 2.283 49 G HA2 -0.346 3.622 3.960 0.014 0.000 0.280 49 G HA3 -0.346 3.622 3.960 0.014 0.000 0.280 49 G C 0.857 175.820 174.900 0.104 0.000 1.029 49 G CA 0.790 45.979 45.100 0.148 0.000 0.840 49 G HN 0.400 nan 8.290 nan 0.000 0.505 50 S N -1.549 114.186 115.700 0.059 0.000 2.631 50 S HA 0.183 4.661 4.470 0.014 0.000 0.217 50 S C 1.000 175.602 174.600 0.004 0.000 0.958 50 S CA 0.600 58.817 58.200 0.029 0.000 0.920 50 S CB 0.148 63.354 63.200 0.009 0.000 0.776 50 S HN 0.612 nan 8.310 nan 0.000 0.517 51 N N 0.814 119.510 118.700 -0.006 0.000 2.307 51 N HA 0.146 4.894 4.740 0.014 0.000 0.248 51 N C -0.511 174.962 175.510 -0.061 0.000 1.322 51 N CA 0.042 53.067 53.050 -0.041 0.000 0.861 51 N CB 1.574 40.017 38.487 -0.074 0.000 1.303 51 N HN 0.357 nan 8.380 nan 0.000 0.498 52 V N -0.764 119.117 119.914 -0.055 0.000 2.769 52 V HA 0.694 4.822 4.120 0.014 0.000 0.312 52 V C -0.823 175.165 176.094 -0.176 0.000 1.061 52 V CA -0.967 61.223 62.300 -0.183 0.000 0.931 52 V CB 2.064 33.654 31.823 -0.389 0.000 1.010 52 V HN 0.000 nan 8.190 nan 0.000 0.433 53 L N 4.346 125.404 121.223 -0.275 0.000 2.345 53 L HA 0.672 5.021 4.340 0.014 0.000 0.274 53 L C -0.960 175.717 176.870 -0.321 0.000 0.999 53 L CA -0.303 54.352 54.840 -0.309 0.000 0.849 53 L CB 0.946 42.698 42.059 -0.511 0.000 1.220 53 L HN 0.648 nan 8.230 nan 0.000 0.422 54 F N 5.317 125.240 119.950 -0.044 0.000 2.472 54 F HA 0.201 4.733 4.527 0.009 0.000 0.364 54 F C 1.227 177.079 175.800 0.087 0.000 1.090 54 F CA 0.037 58.070 58.000 0.055 0.000 1.188 54 F CB 0.721 39.818 39.000 0.161 0.000 1.105 54 F HN 0.472 nan 8.300 nan 0.000 0.536 55 L N 2.194 123.505 121.223 0.146 0.000 2.375 55 L HA 0.100 4.448 4.340 0.014 0.000 0.215 55 L C 0.604 177.436 176.870 -0.063 0.000 1.108 55 L CA 0.588 55.455 54.840 0.045 0.000 0.830 55 L CB -0.300 41.761 42.059 0.002 0.000 0.959 55 L HN 0.682 nan 8.230 nan 0.000 0.457 56 E N -2.292 117.712 120.200 -0.326 0.000 2.402 56 E HA 0.186 4.545 4.350 0.014 0.000 0.270 56 E C -1.517 174.715 176.600 -0.613 0.000 1.131 56 E CA -0.981 54.919 56.400 -0.834 0.000 0.884 56 E CB 0.546 30.076 29.700 -0.285 0.000 1.564 56 E HN -0.243 nan 8.360 nan 0.000 0.456 57 D N 0.621 120.776 120.400 -0.407 0.000 2.488 57 D HA 0.045 4.693 4.640 0.014 0.000 0.238 57 D C -1.018 175.306 176.300 0.039 0.000 1.138 57 D CA 0.542 54.489 54.000 -0.088 0.000 0.873 57 D CB 0.159 40.931 40.800 -0.046 0.000 1.183 57 D HN 0.275 nan 8.370 nan 0.000 0.458 58 Y N 1.961 122.249 120.300 -0.021 0.000 2.327 58 Y HA 0.122 4.682 4.550 0.017 0.000 0.336 58 Y C 1.530 177.441 175.900 0.018 0.000 1.035 58 Y CA -0.814 57.308 58.100 0.037 0.000 1.165 58 Y CB 0.859 39.372 38.460 0.088 0.000 1.181 58 Y HN 0.328 nan 8.280 nan 0.000 0.494 59 R N 2.886 123.129 120.500 -0.428 0.000 2.323 59 R HA 0.291 4.639 4.340 0.014 0.000 0.198 59 R C 0.366 176.441 176.300 -0.374 0.000 0.988 59 R CA 0.644 56.551 56.100 -0.321 0.000 1.041 59 R CB -0.055 30.105 30.300 -0.234 0.000 0.926 59 R HN 0.748 nan 8.270 nan 0.000 0.476 60 G N -0.328 108.080 108.800 -0.654 0.000 3.257 60 G HA2 0.349 4.317 3.960 0.014 0.000 0.205 60 G HA3 0.349 4.317 3.960 0.014 0.000 0.205 60 G C -1.232 173.747 174.900 0.133 0.000 1.234 60 G CA -0.591 44.343 45.100 -0.275 0.000 0.918 60 G HN 0.066 nan 8.290 nan 0.000 0.602 61 T N 0.257 114.966 114.554 0.259 0.000 2.824 61 T HA 0.525 4.883 4.350 0.014 0.000 0.280 61 T C -0.593 174.287 174.700 0.301 0.000 0.995 61 T CA -0.131 62.131 62.100 0.270 0.000 1.009 61 T CB 1.659 70.623 68.868 0.159 0.000 0.955 61 T HN 0.265 nan 8.240 nan 0.000 0.452 62 V N 5.100 125.110 119.914 0.159 0.000 2.347 62 V HA 0.435 4.564 4.120 0.014 0.000 0.280 62 V C -0.089 175.980 176.094 -0.042 0.000 1.021 62 V CA -0.731 61.588 62.300 0.032 0.000 0.847 62 V CB 1.051 32.840 31.823 -0.058 0.000 0.990 62 V HN 0.777 nan 8.190 nan 0.000 0.444 63 I N 5.989 126.554 120.570 -0.008 0.000 2.312 63 I HA 0.365 4.543 4.170 0.014 0.000 0.290 63 I C -0.438 175.631 176.117 -0.079 0.000 1.008 63 I CA -0.551 60.727 61.300 -0.037 0.000 1.226 63 I CB 1.372 39.398 38.000 0.044 0.000 1.371 63 I HN 0.338 nan 8.210 nan 0.000 0.468 64 I N 5.875 126.341 120.570 -0.174 0.000 2.337 64 I HA 0.104 4.282 4.170 0.014 0.000 0.291 64 I C 0.451 176.531 176.117 -0.062 0.000 1.046 64 I CA -0.190 61.017 61.300 -0.156 0.000 1.324 64 I CB 0.152 37.945 38.000 -0.345 0.000 1.409 64 I HN 0.548 nan 8.210 nan 0.000 0.494 65 N N 7.364 126.057 118.700 -0.012 0.000 2.402 65 N HA 0.086 4.834 4.740 0.014 0.000 0.252 65 N C 0.210 175.730 175.510 0.018 0.000 1.118 65 N CA -0.033 53.019 53.050 0.003 0.000 0.945 65 N CB 0.616 39.106 38.487 0.006 0.000 1.147 65 N HN 0.306 nan 8.380 nan 0.000 0.495 66 R N 3.864 124.373 120.500 0.014 0.000 2.700 66 R HA 0.302 4.651 4.340 0.014 0.000 0.399 66 R C -0.180 176.130 176.300 0.016 0.000 1.115 66 R CA -0.404 55.711 56.100 0.025 0.000 1.058 66 R CB -0.082 30.237 30.300 0.033 0.000 1.389 66 R HN 0.572 nan 8.270 nan 0.000 0.582 67 I N 2.178 122.755 120.570 0.011 0.000 2.389 67 I HA 0.021 4.200 4.170 0.014 0.000 0.295 67 I C 0.441 176.561 176.117 0.005 0.000 1.117 67 I CA 0.690 61.996 61.300 0.010 0.000 1.317 67 I CB 0.196 38.202 38.000 0.010 0.000 1.431 67 I HN -0.224 nan 8.210 nan 0.000 0.521 68 K N 4.484 124.886 120.400 0.003 0.000 2.238 68 K HA 0.901 5.230 4.320 0.014 0.000 0.239 68 K C -0.086 176.509 176.600 -0.009 0.000 0.987 68 K CA -0.910 55.371 56.287 -0.009 0.000 0.857 68 K CB 2.236 34.727 32.500 -0.016 0.000 1.154 68 K HN 0.724 nan 8.250 nan 0.000 0.439 69 G N 0.687 109.470 108.800 -0.029 0.000 2.348 69 G HA2 0.151 4.119 3.960 0.014 0.000 0.606 69 G HA3 0.151 4.119 3.960 0.014 0.000 0.606 69 G C -1.938 172.949 174.900 -0.021 0.000 1.466 69 G CA -0.966 44.121 45.100 -0.022 0.000 0.950 69 G HN 0.581 nan 8.290 nan 0.000 0.657 70 I N 0.042 120.599 120.570 -0.023 0.000 2.656 70 I HA 0.728 4.906 4.170 0.014 0.000 0.292 70 I C -0.819 175.342 176.117 0.074 0.000 1.144 70 I CA -0.869 60.435 61.300 0.008 0.000 1.038 70 I CB 2.016 39.966 38.000 -0.083 0.000 1.244 70 I HN 0.687 nan 8.210 nan 0.000 0.420 71 E N 6.879 127.171 120.200 0.154 0.000 2.288 71 E HA 0.601 4.959 4.350 0.014 0.000 0.268 71 E C -1.364 175.369 176.600 0.221 0.000 0.885 71 E CA -0.778 55.727 56.400 0.175 0.000 0.767 71 E CB 3.187 33.001 29.700 0.190 0.000 1.220 71 E HN 0.449 nan 8.360 nan 0.000 0.427 72 I N 1.968 122.671 120.570 0.222 0.000 2.447 72 I HA 0.219 4.397 4.170 0.014 0.000 0.287 72 I C -0.884 175.442 176.117 0.349 0.000 1.023 72 I CA -0.754 60.713 61.300 0.278 0.000 1.083 72 I CB 1.293 39.409 38.000 0.193 0.000 1.245 72 I HN 0.500 nan 8.210 nan 0.000 0.434 73 H N 5.775 125.031 119.070 0.311 0.000 2.467 73 H HA 0.315 4.879 4.556 0.013 0.000 0.326 73 H C -1.065 174.463 175.328 0.335 0.000 1.094 73 H CA -0.382 55.825 56.048 0.265 0.000 1.253 73 H CB 1.288 31.180 29.762 0.218 0.000 1.439 73 H HN 0.475 nan 8.280 nan 0.000 0.479 74 D N 3.763 124.070 120.400 -0.156 0.000 2.232 74 D HA 0.153 4.802 4.640 0.014 0.000 0.242 74 D C -0.683 175.364 176.300 -0.422 0.000 1.093 74 D CA -0.322 53.568 54.000 -0.182 0.000 0.845 74 D CB 1.108 41.875 40.800 -0.055 0.000 1.124 74 D HN 0.575 nan 8.370 nan 0.000 0.467 75 E N 3.027 123.056 120.200 -0.285 0.000 2.277 75 E HA 0.369 4.727 4.350 0.014 0.000 0.266 75 E C -1.901 174.575 176.600 -0.208 0.000 0.901 75 E CA -2.038 54.252 56.400 -0.183 0.000 0.782 75 E CB 2.090 31.832 29.700 0.070 0.000 1.228 75 E HN 0.088 nan 8.360 nan 0.000 0.424 76 P HA -0.183 nan 4.420 nan 0.000 0.216 76 P C 0.426 177.631 177.300 -0.159 0.000 1.157 76 P CA 1.676 64.693 63.100 -0.138 0.000 0.880 76 P CB 0.194 31.849 31.700 -0.074 0.000 0.791 77 D N -1.544 118.794 120.400 -0.103 0.000 2.289 77 D HA 0.150 4.798 4.640 0.014 0.000 0.207 77 D C 0.696 176.911 176.300 -0.141 0.000 0.966 77 D CA 0.515 54.464 54.000 -0.085 0.000 0.868 77 D CB 0.275 41.069 40.800 -0.010 0.000 0.943 77 D HN 0.130 nan 8.370 nan 0.000 0.514 78 A N -0.571 122.127 122.820 -0.202 0.000 2.566 78 A HA 0.476 4.804 4.320 0.014 0.000 0.290 78 A C -2.154 175.221 177.584 -0.348 0.000 1.071 78 A CA -1.096 50.764 52.037 -0.295 0.000 0.658 78 A CB 0.224 19.116 19.000 -0.180 0.000 1.285 78 A HN 0.133 nan 8.150 nan 0.000 0.427 79 W N -0.119 121.154 121.300 -0.045 0.000 2.390 79 W HA 0.633 5.303 4.660 0.018 0.000 0.312 79 W C -0.962 175.502 176.519 -0.091 0.000 1.123 79 W CA 0.126 57.474 57.345 0.005 0.000 1.202 79 W CB 0.901 30.355 29.460 -0.011 0.000 1.251 79 W HN 0.546 nan 8.180 nan 0.000 0.511 80 Y N 3.604 124.110 120.300 0.344 0.000 2.328 80 Y HA 0.462 5.020 4.550 0.013 0.000 0.333 80 Y C 0.015 176.105 175.900 0.317 0.000 0.958 80 Y CA -0.878 57.411 58.100 0.316 0.000 1.167 80 Y CB 0.839 39.528 38.460 0.383 0.000 1.151 80 Y HN 0.057 nan 8.280 nan 0.000 0.470 81 L N 4.132 125.542 121.223 0.313 0.000 2.307 81 L HA 0.422 4.771 4.340 0.014 0.000 0.284 81 L C -0.747 176.278 176.870 0.258 0.000 1.023 81 L CA -0.851 54.139 54.840 0.250 0.000 0.810 81 L CB 1.234 43.374 42.059 0.135 0.000 1.231 81 L HN 0.610 nan 8.230 nan 0.000 0.423 82 H N 2.748 121.925 119.070 0.179 0.000 2.718 82 H HA 0.528 5.093 4.556 0.015 0.000 0.295 82 H C -1.285 174.107 175.328 0.107 0.000 1.051 82 H CA -0.434 55.717 56.048 0.172 0.000 1.260 82 H CB 1.087 30.986 29.762 0.228 0.000 1.403 82 H HN 0.279 nan 8.280 nan 0.000 0.488 83 V N 4.616 124.436 119.914 -0.157 0.000 2.417 83 V HA 0.428 4.557 4.120 0.014 0.000 0.291 83 V C 1.149 177.150 176.094 -0.154 0.000 1.024 83 V CA -0.575 61.662 62.300 -0.104 0.000 0.861 83 V CB 1.592 33.392 31.823 -0.039 0.000 0.985 83 V HN 0.997 nan 8.190 nan 0.000 0.436 84 G N 2.865 111.614 108.800 -0.084 0.000 2.414 84 G HA2 0.320 4.288 3.960 0.014 0.000 0.236 84 G HA3 0.320 4.288 3.960 0.014 0.000 0.236 84 G C 1.103 175.979 174.900 -0.040 0.000 1.293 84 G CA 0.252 45.318 45.100 -0.056 0.000 0.869 84 G HN 1.146 nan 8.290 nan 0.000 0.556 85 A N 1.966 124.765 122.820 -0.034 0.000 1.978 85 A HA 0.030 4.359 4.320 0.014 0.000 0.220 85 A C 2.500 180.088 177.584 0.006 0.000 1.170 85 A CA 2.095 54.119 52.037 -0.021 0.000 0.636 85 A CB -0.466 18.516 19.000 -0.029 0.000 0.810 85 A HN 1.110 nan 8.150 nan 0.000 0.448 86 G N -0.699 108.106 108.800 0.009 0.000 2.848 86 G HA2 0.096 4.064 3.960 0.014 0.000 0.208 86 G HA3 0.096 4.064 3.960 0.014 0.000 0.208 86 G C 0.370 175.289 174.900 0.031 0.000 1.152 86 G CA -0.195 44.919 45.100 0.025 0.000 0.789 86 G HN 0.413 nan 8.290 nan 0.000 0.531 87 E N 1.212 121.424 120.200 0.021 0.000 2.384 87 E HA -0.021 4.337 4.350 0.014 0.000 0.266 87 E C 0.054 176.688 176.600 0.057 0.000 1.012 87 E CA -0.255 56.152 56.400 0.011 0.000 0.901 87 E CB 0.736 30.424 29.700 -0.021 0.000 0.967 87 E HN 0.295 nan 8.360 nan 0.000 0.435 88 N N 3.582 122.309 118.700 0.045 0.000 2.475 88 N HA -0.074 4.674 4.740 0.014 0.000 0.267 88 N C 1.072 176.649 175.510 0.111 0.000 1.169 88 N CA -0.103 53.005 53.050 0.097 0.000 0.947 88 N CB 0.444 38.977 38.487 0.077 0.000 1.061 88 N HN 0.622 nan 8.380 nan 0.000 0.466 89 W N 5.553 126.877 121.300 0.040 0.000 2.332 89 W HA -0.234 4.429 4.660 0.006 0.000 0.321 89 W C 1.805 178.378 176.519 0.090 0.000 1.219 89 W CA 1.532 58.907 57.345 0.048 0.000 1.277 89 W CB -0.657 28.830 29.460 0.044 0.000 1.161 89 W HN 0.781 nan 8.180 nan 0.000 0.476 90 H N 0.675 119.761 119.070 0.028 0.000 2.387 90 H HA -0.156 4.400 4.556 0.001 0.000 0.299 90 H C 2.404 177.684 175.328 -0.081 0.000 1.099 90 H CA 2.043 58.072 56.048 -0.033 0.000 1.315 90 H CB -0.069 29.751 29.762 0.097 0.000 1.380 90 H HN 0.154 nan 8.280 nan 0.000 0.513 91 R N -0.095 120.315 120.500 -0.149 0.000 2.096 91 R HA -0.126 4.222 4.340 0.014 0.000 0.235 91 R C 2.558 178.722 176.300 -0.227 0.000 1.127 91 R CA 1.136 57.123 56.100 -0.188 0.000 0.968 91 R CB -0.176 30.080 30.300 -0.074 0.000 0.861 91 R HN 0.243 nan 8.270 nan 0.000 0.440 92 L N 0.566 121.622 121.223 -0.278 0.000 2.046 92 L HA -0.136 4.212 4.340 0.014 0.000 0.208 92 L C 1.975 178.637 176.870 -0.348 0.000 1.077 92 L CA 1.538 56.199 54.840 -0.298 0.000 0.747 92 L CB -0.279 41.538 42.059 -0.403 0.000 0.896 92 L HN -0.103 nan 8.230 nan 0.000 0.432 93 V N -0.015 119.581 119.914 -0.530 0.000 2.287 93 V HA -0.328 3.800 4.120 0.014 0.000 0.248 93 V C 2.587 178.518 176.094 -0.271 0.000 1.053 93 V CA 2.281 64.347 62.300 -0.390 0.000 1.027 93 V CB -0.756 30.911 31.823 -0.261 0.000 0.646 93 V HN 0.474 nan 8.190 nan 0.000 0.447 94 K N -1.008 119.197 120.400 -0.325 0.000 2.097 94 K HA -0.219 4.109 4.320 0.014 0.000 0.206 94 K C 2.193 178.632 176.600 -0.268 0.000 1.049 94 K CA 1.937 58.008 56.287 -0.360 0.000 0.933 94 K CB -0.405 31.880 32.500 -0.358 0.000 0.717 94 K HN 0.549 nan 8.250 nan 0.000 0.442 95 Y N 2.416 122.534 120.300 -0.304 0.000 2.114 95 Y HA -0.290 4.269 4.550 0.016 0.000 0.284 95 Y C 2.637 178.378 175.900 -0.266 0.000 1.143 95 Y CA 2.254 60.202 58.100 -0.254 0.000 1.135 95 Y CB -0.792 37.536 38.460 -0.221 0.000 0.980 95 Y HN 0.194 nan 8.280 nan 0.000 0.499 96 T N -1.030 113.357 114.554 -0.278 0.000 2.720 96 T HA -0.253 4.105 4.350 0.014 0.000 0.268 96 T C 2.031 176.484 174.700 -0.410 0.000 1.037 96 T CA 1.913 63.795 62.100 -0.363 0.000 1.144 96 T CB -1.038 67.696 68.868 -0.224 0.000 0.864 96 T HN 0.416 nan 8.240 nan 0.000 0.444 97 L N 0.947 121.953 121.223 -0.361 0.000 2.046 97 L HA -0.114 4.234 4.340 0.014 0.000 0.208 97 L C 3.256 179.889 176.870 -0.396 0.000 1.077 97 L CA 1.852 56.468 54.840 -0.375 0.000 0.747 97 L CB -0.739 41.080 42.059 -0.400 0.000 0.896 97 L HN 0.402 nan 8.230 nan 0.000 0.432 98 Q N 0.232 119.785 119.800 -0.411 0.000 2.096 98 Q HA -0.227 4.121 4.340 0.014 0.000 0.204 98 Q C 1.594 177.346 176.000 -0.413 0.000 0.982 98 Q CA 1.503 57.079 55.803 -0.378 0.000 0.850 98 Q CB 0.117 28.647 28.738 -0.347 0.000 0.901 98 Q HN 0.418 nan 8.270 nan 0.000 0.422 99 E N -0.727 119.137 120.200 -0.560 0.000 2.511 99 E HA 0.036 4.394 4.350 0.014 0.000 0.196 99 E C 0.780 177.092 176.600 -0.480 0.000 1.066 99 E CA 0.741 56.802 56.400 -0.565 0.000 0.871 99 E CB 0.260 29.483 29.700 -0.795 0.000 0.863 99 E HN 0.596 nan 8.360 nan 0.000 0.520 100 G N 1.782 110.338 108.800 -0.408 0.000 2.176 100 G HA2 -0.302 3.666 3.960 0.014 0.000 0.252 100 G HA3 -0.302 3.666 3.960 0.014 0.000 0.252 100 G C 0.321 175.012 174.900 -0.348 0.000 1.024 100 G CA 0.422 45.323 45.100 -0.331 0.000 0.755 100 G HN 0.243 nan 8.290 nan 0.000 0.507 101 M N 1.470 120.814 119.600 -0.426 0.000 2.854 101 M HA 0.241 4.729 4.480 0.014 0.000 0.203 101 M C -2.188 173.992 176.300 -0.199 0.000 1.069 101 M CA -1.590 53.481 55.300 -0.382 0.000 0.803 101 M CB 1.325 33.530 32.600 -0.657 0.000 1.380 101 M HN 0.053 nan 8.290 nan 0.000 0.494 102 P HA 0.223 nan 4.420 nan 0.000 0.271 102 P C 0.704 178.062 177.300 0.097 0.000 1.233 102 P CA 0.715 63.675 63.100 -0.233 0.000 0.789 102 P CB 1.261 32.481 31.700 -0.800 0.000 0.951 103 G N 0.089 109.027 108.800 0.230 0.000 2.977 103 G HA2 -0.137 3.831 3.960 0.014 0.000 0.211 103 G HA3 -0.137 3.831 3.960 0.014 0.000 0.211 103 G C 0.605 175.646 174.900 0.236 0.000 0.994 103 G CA -0.161 45.137 45.100 0.330 0.000 0.795 103 G HN 0.436 nan 8.290 nan 0.000 0.518 104 L N 2.009 123.331 121.223 0.165 0.000 2.693 104 L HA 0.204 4.552 4.340 0.014 0.000 0.235 104 L C 2.600 179.603 176.870 0.222 0.000 1.127 104 L CA 0.700 55.647 54.840 0.179 0.000 0.914 104 L CB 0.105 42.181 42.059 0.028 0.000 1.193 104 L HN 0.386 nan 8.230 nan 0.000 0.502 105 E N 0.874 121.213 120.200 0.232 0.000 2.130 105 E HA -0.280 4.078 4.350 0.014 0.000 0.196 105 E C 0.927 177.672 176.600 0.243 0.000 0.998 105 E CA 1.922 58.491 56.400 0.282 0.000 0.806 105 E CB -0.589 29.285 29.700 0.290 0.000 0.738 105 E HN 0.485 nan 8.360 nan 0.000 0.459 106 N N 0.469 119.311 118.700 0.236 0.000 2.459 106 N HA 0.023 4.771 4.740 0.014 0.000 0.181 106 N C 1.277 176.932 175.510 0.243 0.000 1.046 106 N CA 0.656 53.834 53.050 0.213 0.000 0.904 106 N CB -0.018 38.590 38.487 0.201 0.000 0.964 106 N HN 0.213 nan 8.380 nan 0.000 0.444 107 L N -0.118 121.279 121.223 0.290 0.000 2.741 107 L HA 0.399 4.747 4.340 0.014 0.000 0.237 107 L C 0.376 177.538 176.870 0.487 0.000 1.178 107 L CA -0.620 54.448 54.840 0.379 0.000 0.973 107 L CB -0.220 42.156 42.059 0.529 0.000 1.255 107 L HN 0.043 nan 8.230 nan 0.000 0.498 108 A N 0.059 123.053 122.820 0.291 0.000 2.483 108 A HA 0.213 4.541 4.320 0.014 0.000 0.238 108 A C 1.014 178.702 177.584 0.174 0.000 1.070 108 A CA -0.162 52.016 52.037 0.235 0.000 0.770 108 A CB 0.364 19.273 19.000 -0.152 0.000 1.008 108 A HN 0.390 nan 8.150 nan 0.000 0.497 109 L N 0.253 121.631 121.223 0.259 0.000 4.884 109 L HA -0.191 4.157 4.340 0.014 0.000 0.430 109 L C 0.071 176.954 176.870 0.022 0.000 1.087 109 L CA 0.833 55.567 54.840 -0.176 0.000 1.033 109 L CB -1.758 40.110 42.059 -0.319 0.000 2.030 109 L HN 0.652 nan 8.230 nan 0.000 0.762 110 I N 1.660 122.361 120.570 0.218 0.000 2.452 110 I HA 0.160 4.338 4.170 0.014 0.000 0.287 110 I C -1.429 174.788 176.117 0.166 0.000 1.079 110 I CA -1.507 59.869 61.300 0.126 0.000 1.387 110 I CB 0.277 38.298 38.000 0.035 0.000 1.404 110 I HN 0.017 nan 8.210 nan 0.000 0.522 111 P HA 0.310 nan 4.420 nan 0.000 0.272 111 P C 0.020 177.363 177.300 0.072 0.000 1.240 111 P CA 0.128 63.270 63.100 0.071 0.000 0.791 111 P CB 0.706 32.412 31.700 0.010 0.000 0.978 112 G N -0.925 107.934 108.800 0.100 0.000 2.479 112 G HA2 -0.055 3.913 3.960 0.014 0.000 0.686 112 G HA3 -0.055 3.913 3.960 0.014 0.000 0.686 112 G C -0.951 174.036 174.900 0.146 0.000 1.295 112 G CA -0.948 44.203 45.100 0.085 0.000 0.922 112 G HN 0.655 nan 8.290 nan 0.000 0.582 113 C N -0.549 118.813 119.300 0.105 0.000 2.382 113 C HA 0.520 4.988 4.460 0.014 0.000 0.363 113 C C 2.313 177.383 174.990 0.134 0.000 1.213 113 C CA 0.037 59.127 59.018 0.120 0.000 2.363 113 C CB 1.143 28.927 27.740 0.074 0.000 2.397 113 C HN 0.761 nan 8.230 nan 0.000 0.573 114 V N 2.478 122.500 119.914 0.180 0.000 2.490 114 V HA -0.106 4.022 4.120 0.014 0.000 0.250 114 V C 2.379 178.506 176.094 0.055 0.000 1.061 114 V CA 2.527 64.961 62.300 0.223 0.000 1.064 114 V CB -1.252 30.694 31.823 0.206 0.000 0.670 114 V HN 1.180 nan 8.190 nan 0.000 0.461 115 G N -0.270 108.535 108.800 0.007 0.000 2.448 115 G HA2 -0.200 3.768 3.960 0.014 0.000 0.219 115 G HA3 -0.200 3.768 3.960 0.014 0.000 0.219 115 G C 1.649 176.481 174.900 -0.114 0.000 1.127 115 G CA 1.175 46.238 45.100 -0.062 0.000 0.766 115 G HN 0.588 nan 8.290 nan 0.000 0.552 116 S N 0.909 116.559 115.700 -0.083 0.000 2.501 116 S HA -0.024 4.455 4.470 0.014 0.000 0.220 116 S C 2.551 177.063 174.600 -0.146 0.000 0.997 116 S CA 0.897 59.033 58.200 -0.107 0.000 0.919 116 S CB 0.127 63.286 63.200 -0.068 0.000 0.778 116 S HN 0.612 nan 8.310 nan 0.000 0.523 117 S N 2.935 118.527 115.700 -0.180 0.000 2.387 117 S HA -0.063 4.415 4.470 0.014 0.000 0.230 117 S C -0.934 173.537 174.600 -0.215 0.000 1.035 117 S CA 1.228 59.242 58.200 -0.309 0.000 1.014 117 S CB -1.796 61.097 63.200 -0.511 0.000 0.836 117 S HN 0.372 nan 8.310 nan 0.000 0.466 118 P HA 0.179 nan 4.420 nan 0.000 0.220 118 P C 1.492 178.941 177.300 0.248 0.000 1.152 118 P CA 0.587 63.785 63.100 0.165 0.000 0.812 118 P CB -0.167 31.624 31.700 0.152 0.000 0.792 119 I N -0.539 120.051 120.570 0.032 0.000 2.113 119 I HA -0.281 3.897 4.170 0.014 0.000 0.242 119 I C 1.658 177.831 176.117 0.093 0.000 1.064 119 I CA 1.755 63.107 61.300 0.087 0.000 1.320 119 I CB -0.589 37.400 38.000 -0.019 0.000 1.028 119 I HN 0.033 nan 8.210 nan 0.000 0.406 120 Q N 0.403 120.203 119.800 -0.000 0.000 2.186 120 Q HA 0.108 4.456 4.340 0.014 0.000 0.241 120 Q C -0.350 175.611 176.000 -0.065 0.000 0.849 120 Q CA -0.324 55.453 55.803 -0.042 0.000 1.053 120 Q CB 0.335 29.008 28.738 -0.109 0.000 1.146 120 Q HN 0.349 nan 8.270 nan 0.000 0.475 121 N N 2.103 120.789 118.700 -0.022 0.000 2.669 121 N HA -0.200 4.549 4.740 0.014 0.000 0.266 121 N C -0.351 175.021 175.510 -0.230 0.000 1.024 121 N CA 0.282 53.228 53.050 -0.172 0.000 0.766 121 N CB -1.232 37.207 38.487 -0.080 0.000 0.898 121 N HN 0.582 nan 8.380 nan 0.000 0.548 122 I N -1.318 119.078 120.570 -0.290 0.000 2.989 122 I HA 0.306 4.484 4.170 0.014 0.000 0.311 122 I C 1.104 177.063 176.117 -0.264 0.000 1.221 122 I CA 0.600 61.712 61.300 -0.313 0.000 1.449 122 I CB 0.169 37.876 38.000 -0.489 0.000 1.325 122 I HN 0.379 nan 8.210 nan 0.000 0.557 123 G N 3.793 112.477 108.800 -0.193 0.000 2.718 123 G HA2 0.835 4.804 3.960 0.014 0.000 0.295 123 G HA3 0.835 4.804 3.960 0.014 0.000 0.295 123 G C -1.582 173.207 174.900 -0.186 0.000 1.421 123 G CA -0.327 44.680 45.100 -0.155 0.000 0.902 123 G HN 1.282 nan 8.290 nan 0.000 0.501 124 A N 0.014 122.704 122.820 -0.217 0.000 2.590 124 A HA 0.640 4.968 4.320 0.014 0.000 0.294 124 A C -0.693 176.650 177.584 -0.401 0.000 1.046 124 A CA -0.675 51.100 52.037 -0.437 0.000 0.684 124 A CB 0.092 18.908 19.000 -0.306 0.000 1.279 124 A HN 1.926 nan 8.150 nan 0.000 0.415 125 Y N -0.081 119.875 120.300 -0.574 0.000 3.037 125 Y HA -0.132 4.425 4.550 0.011 0.000 0.204 125 Y C 1.706 177.511 175.900 -0.159 0.000 1.275 125 Y CA 1.913 59.719 58.100 -0.490 0.000 1.066 125 Y CB -1.508 36.841 38.460 -0.185 0.000 1.305 125 Y HN 2.642 nan 8.280 nan 0.000 0.499 126 G N -2.110 106.617 108.800 -0.121 0.000 2.162 126 G HA2 -0.157 3.811 3.960 0.014 0.000 0.260 126 G HA3 -0.157 3.811 3.960 0.014 0.000 0.260 126 G C -0.184 174.720 174.900 0.007 0.000 0.976 126 G CA 0.006 45.130 45.100 0.040 0.000 0.655 126 G HN 0.828 nan 8.290 nan 0.000 0.533 127 V N -0.282 119.618 119.914 -0.023 0.000 2.925 127 V HA 0.729 4.858 4.120 0.014 0.000 0.311 127 V C -0.167 175.894 176.094 -0.054 0.000 1.104 127 V CA -0.942 61.352 62.300 -0.010 0.000 0.954 127 V CB 2.097 33.948 31.823 0.047 0.000 1.022 127 V HN 0.343 nan 8.190 nan 0.000 0.427 128 E N 1.131 121.287 120.200 -0.072 0.000 2.336 128 E HA 0.394 4.752 4.350 0.014 0.000 0.267 128 E C 0.282 176.770 176.600 -0.186 0.000 0.906 128 E CA -0.903 55.416 56.400 -0.134 0.000 0.781 128 E CB 2.698 32.324 29.700 -0.123 0.000 1.261 128 E HN 0.547 nan 8.360 nan 0.000 0.436 129 L N 2.366 123.408 121.223 -0.301 0.000 2.127 129 L HA -0.255 4.093 4.340 0.014 0.000 0.211 129 L C 2.435 179.048 176.870 -0.430 0.000 1.089 129 L CA 1.985 56.614 54.840 -0.351 0.000 0.757 129 L CB -0.348 41.433 42.059 -0.464 0.000 0.899 129 L HN 0.601 nan 8.230 nan 0.000 0.434 130 Q N -0.778 118.642 119.800 -0.634 0.000 2.308 130 Q HA -0.311 4.037 4.340 0.014 0.000 0.209 130 Q C 2.203 178.127 176.000 -0.127 0.000 0.985 130 Q CA 1.871 57.371 55.803 -0.506 0.000 0.881 130 Q CB -0.641 27.924 28.738 -0.288 0.000 0.917 130 Q HN 0.578 nan 8.270 nan 0.000 0.443 131 R N 1.205 121.645 120.500 -0.099 0.000 2.092 131 R HA -0.089 4.259 4.340 0.014 0.000 0.231 131 R C 1.831 178.137 176.300 0.009 0.000 1.119 131 R CA 1.607 57.696 56.100 -0.018 0.000 0.970 131 R CB 0.176 30.471 30.300 -0.009 0.000 0.864 131 R HN 0.368 nan 8.270 nan 0.000 0.440 132 V N -2.637 117.279 119.914 0.003 0.000 3.528 132 V HA 0.237 4.365 4.120 0.014 0.000 0.294 132 V C 0.575 176.686 176.094 0.029 0.000 1.404 132 V CA -0.778 61.541 62.300 0.032 0.000 1.065 132 V CB -0.393 31.477 31.823 0.077 0.000 0.904 132 V HN 0.249 nan 8.190 nan 0.000 0.435 133 C N 1.794 121.108 119.300 0.023 0.000 2.499 133 C HA 0.780 5.248 4.460 0.014 0.000 0.386 133 C C 1.839 176.904 174.990 0.126 0.000 1.293 133 C CA 0.458 59.516 59.018 0.066 0.000 1.884 133 C CB 0.421 28.235 27.740 0.123 0.000 2.509 133 C HN 0.657 nan 8.230 nan 0.000 0.566 134 A N 4.586 127.446 122.820 0.068 0.000 1.911 134 A HA 0.413 4.741 4.320 0.014 0.000 0.212 134 A C 0.269 178.033 177.584 0.300 0.000 1.189 134 A CA 1.322 53.480 52.037 0.201 0.000 0.639 134 A CB -0.094 19.090 19.000 0.305 0.000 0.839 134 A HN 1.307 nan 8.150 nan 0.000 0.449 135 Y N -4.926 115.516 120.300 0.237 0.000 2.818 135 Y HA 0.624 5.183 4.550 0.015 0.000 0.341 135 Y C -1.371 174.650 175.900 0.200 0.000 1.283 135 Y CA -1.843 56.380 58.100 0.206 0.000 1.075 135 Y CB 0.683 39.250 38.460 0.179 0.000 1.370 135 Y HN -0.014 nan 8.280 nan 0.000 0.448 136 V N 1.772 121.938 119.914 0.420 0.000 2.686 136 V HA 0.435 4.563 4.120 0.014 0.000 0.306 136 V C -1.502 174.801 176.094 0.348 0.000 1.065 136 V CA -0.693 61.779 62.300 0.285 0.000 0.894 136 V CB 1.791 33.744 31.823 0.218 0.000 1.004 136 V HN 0.751 nan 8.190 nan 0.000 0.424 137 D N 2.443 123.020 120.400 0.295 0.000 2.217 137 D HA 0.766 5.414 4.640 0.014 0.000 0.243 137 D C -0.317 176.071 176.300 0.147 0.000 1.054 137 D CA 0.006 54.148 54.000 0.236 0.000 0.838 137 D CB 2.100 43.075 40.800 0.291 0.000 1.162 137 D HN 0.555 nan 8.370 nan 0.000 0.472 138 S N 0.076 115.868 115.700 0.153 0.000 2.704 138 S HA 0.620 5.098 4.470 0.014 0.000 0.296 138 S C -1.009 173.677 174.600 0.143 0.000 1.138 138 S CA -0.862 57.435 58.200 0.160 0.000 0.875 138 S CB 2.274 65.648 63.200 0.291 0.000 1.151 138 S HN 0.240 nan 8.310 nan 0.000 0.500 139 V N 1.348 121.309 119.914 0.078 0.000 2.495 139 V HA 0.485 4.613 4.120 0.014 0.000 0.298 139 V C -0.488 175.485 176.094 -0.201 0.000 1.031 139 V CA -0.748 61.530 62.300 -0.036 0.000 0.871 139 V CB 1.390 33.165 31.823 -0.080 0.000 0.988 139 V HN 0.975 nan 8.190 nan 0.000 0.432 140 E N 5.435 125.436 120.200 -0.331 0.000 2.104 140 E HA 0.180 4.538 4.350 0.014 0.000 0.278 140 E C 0.741 176.959 176.600 -0.637 0.000 1.127 140 E CA -0.208 55.711 56.400 -0.801 0.000 0.897 140 E CB 0.825 30.132 29.700 -0.656 0.000 1.043 140 E HN 0.792 nan 8.360 nan 0.000 0.410 141 L N 4.089 124.811 121.223 -0.836 0.000 2.051 141 L HA -0.289 4.060 4.340 0.014 0.000 0.214 141 L C 2.356 178.614 176.870 -1.019 0.000 1.076 141 L CA 1.658 55.793 54.840 -1.176 0.000 0.758 141 L CB -0.529 40.281 42.059 -2.082 0.000 0.890 141 L HN 0.708 nan 8.230 nan 0.000 0.433 142 A N -0.545 121.873 122.820 -0.669 0.000 1.969 142 A HA -0.157 4.172 4.320 0.014 0.000 0.218 142 A C 2.224 179.763 177.584 -0.075 0.000 1.169 142 A CA 2.095 54.037 52.037 -0.158 0.000 0.635 142 A CB -0.584 18.381 19.000 -0.058 0.000 0.810 142 A HN 0.539 nan 8.150 nan 0.000 0.445 143 T N -6.197 108.261 114.554 -0.160 0.000 3.040 143 T HA 0.437 4.795 4.350 0.014 0.000 0.266 143 T C 1.319 175.969 174.700 -0.083 0.000 1.005 143 T CA 1.030 63.079 62.100 -0.086 0.000 0.906 143 T CB 0.359 69.179 68.868 -0.081 0.000 1.082 143 T HN 1.657 nan 8.240 nan 0.000 0.531 144 G N 2.059 110.779 108.800 -0.133 0.000 2.168 144 G HA2 -0.290 3.678 3.960 0.014 0.000 0.263 144 G HA3 -0.290 3.678 3.960 0.014 0.000 0.263 144 G C 0.013 174.862 174.900 -0.085 0.000 0.977 144 G CA 0.198 45.239 45.100 -0.098 0.000 0.659 144 G HN 0.635 nan 8.290 nan 0.000 0.533 145 K N 0.964 121.301 120.400 -0.104 0.000 2.336 145 K HA 0.253 4.581 4.320 0.014 0.000 0.290 145 K C 0.645 177.223 176.600 -0.037 0.000 1.067 145 K CA -0.025 56.224 56.287 -0.063 0.000 0.962 145 K CB 0.253 32.717 32.500 -0.059 0.000 1.008 145 K HN 0.415 nan 8.250 nan 0.000 0.467 146 Q N 1.407 121.201 119.800 -0.009 0.000 2.337 146 Q HA 0.150 4.498 4.340 0.014 0.000 0.270 146 Q C -0.297 175.732 176.000 0.048 0.000 1.002 146 Q CA -0.135 55.683 55.803 0.024 0.000 0.888 146 Q CB 1.040 29.792 28.738 0.022 0.000 1.222 146 Q HN 0.436 nan 8.270 nan 0.000 0.400 147 V N -0.065 119.902 119.914 0.088 0.000 2.789 147 V HA 0.739 4.867 4.120 0.014 0.000 0.311 147 V C -1.009 175.120 176.094 0.058 0.000 1.073 147 V CA -1.180 61.160 62.300 0.067 0.000 0.921 147 V CB 2.139 34.010 31.823 0.081 0.000 1.009 147 V HN 0.785 nan 8.190 nan 0.000 0.426 148 R N 3.511 124.029 120.500 0.031 0.000 2.562 148 R HA 0.823 5.171 4.340 0.014 0.000 0.298 148 R C -1.738 174.598 176.300 0.060 0.000 0.961 148 R CA -0.786 55.351 56.100 0.061 0.000 0.881 148 R CB 1.835 32.125 30.300 -0.017 0.000 1.159 148 R HN 0.930 nan 8.270 nan 0.000 0.450 149 L N 3.676 124.978 121.223 0.132 0.000 2.362 149 L HA 0.416 4.764 4.340 0.014 0.000 0.275 149 L C 0.402 177.381 176.870 0.182 0.000 0.998 149 L CA -1.005 53.899 54.840 0.108 0.000 0.820 149 L CB 2.219 44.328 42.059 0.083 0.000 1.270 149 L HN 0.853 nan 8.230 nan 0.000 0.415 150 T N -0.841 113.794 114.554 0.136 0.000 2.766 150 T HA 0.278 4.636 4.350 0.014 0.000 0.295 150 T C 1.285 176.078 174.700 0.154 0.000 1.024 150 T CA 0.020 62.229 62.100 0.183 0.000 1.018 150 T CB 1.464 70.408 68.868 0.126 0.000 1.002 150 T HN 0.653 nan 8.240 nan 0.000 0.532 151 A N 0.752 123.700 122.820 0.213 0.000 1.940 151 A HA -0.099 4.229 4.320 0.014 0.000 0.219 151 A C 2.352 179.992 177.584 0.093 0.000 1.176 151 A CA 2.040 54.229 52.037 0.253 0.000 0.631 151 A CB -0.956 18.262 19.000 0.363 0.000 0.814 151 A HN 0.994 nan 8.150 nan 0.000 0.446 152 K N -0.055 120.399 120.400 0.090 0.000 2.057 152 K HA -0.173 4.155 4.320 0.014 0.000 0.207 152 K C 1.708 178.279 176.600 -0.049 0.000 1.049 152 K CA 1.687 57.995 56.287 0.036 0.000 0.931 152 K CB -0.199 32.330 32.500 0.048 0.000 0.714 152 K HN 0.603 nan 8.250 nan 0.000 0.440 153 E N -0.250 119.921 120.200 -0.048 0.000 2.409 153 E HA -0.137 4.221 4.350 0.014 0.000 0.198 153 E C 1.681 178.157 176.600 -0.206 0.000 1.024 153 E CA 0.604 56.947 56.400 -0.094 0.000 0.861 153 E CB -0.012 29.664 29.700 -0.040 0.000 0.788 153 E HN 0.375 nan 8.360 nan 0.000 0.521 154 C N 0.301 119.416 119.300 -0.308 0.000 2.500 154 C HA 0.090 4.558 4.460 0.014 0.000 0.273 154 C C 0.747 175.392 174.990 -0.575 0.000 1.428 154 C CA -0.190 58.494 59.018 -0.557 0.000 1.766 154 C CB -0.987 26.140 27.740 -1.021 0.000 1.817 154 C HN 0.433 nan 8.230 nan 0.000 0.543 155 R N -0.736 119.542 120.500 -0.369 0.000 3.205 155 R HA -0.171 4.177 4.340 0.014 0.000 0.249 155 R C -0.923 175.313 176.300 -0.107 0.000 0.937 155 R CA 0.070 56.055 56.100 -0.191 0.000 0.641 155 R CB -1.836 28.363 30.300 -0.168 0.000 1.114 155 R HN 0.392 nan 8.270 nan 0.000 0.451 156 F N 0.075 120.048 119.950 0.039 0.000 2.471 156 F HA 0.428 4.963 4.527 0.013 0.000 0.353 156 F C 1.632 177.459 175.800 0.045 0.000 1.113 156 F CA 1.050 59.079 58.000 0.049 0.000 1.262 156 F CB 1.049 40.079 39.000 0.049 0.000 1.146 156 F HN 0.294 nan 8.300 nan 0.000 0.578 157 G N 1.096 110.066 108.800 0.284 0.000 2.788 157 G HA2 0.327 4.295 3.960 0.014 0.000 0.293 157 G HA3 0.327 4.295 3.960 0.014 0.000 0.293 157 G C -2.084 172.927 174.900 0.186 0.000 1.392 157 G CA -0.788 44.427 45.100 0.191 0.000 0.810 157 G HN 0.383 nan 8.290 nan 0.000 0.508 158 Y N 2.140 122.467 120.300 0.046 0.000 2.713 158 Y HA 0.268 4.826 4.550 0.014 0.000 0.341 158 Y C 1.315 177.227 175.900 0.020 0.000 1.167 158 Y CA -0.485 57.622 58.100 0.012 0.000 1.503 158 Y CB 0.031 38.495 38.460 0.005 0.000 1.199 158 Y HN 0.545 nan 8.280 nan 0.000 0.525 159 R N 3.301 123.626 120.500 -0.292 0.000 3.416 159 R HA -0.274 4.075 4.340 0.014 0.000 0.263 159 R C -1.180 175.033 176.300 -0.145 0.000 1.053 159 R CA 1.264 57.171 56.100 -0.322 0.000 0.705 159 R CB -1.886 28.053 30.300 -0.601 0.000 1.124 159 R HN 0.847 nan 8.270 nan 0.000 0.444 160 D N -1.181 119.219 120.400 0.000 0.000 2.602 160 D HA 0.647 5.295 4.640 0.014 0.000 0.236 160 D C -1.038 175.375 176.300 0.188 0.000 1.209 160 D CA 0.354 54.403 54.000 0.082 0.000 0.831 160 D CB 1.632 42.501 40.800 0.115 0.000 1.478 160 D HN 0.108 nan 8.370 nan 0.000 0.438 161 S N 1.272 117.071 115.700 0.165 0.000 2.615 161 S HA 0.228 4.706 4.470 0.014 0.000 0.268 161 S C 0.463 175.092 174.600 0.049 0.000 1.146 161 S CA -0.835 57.445 58.200 0.134 0.000 0.818 161 S CB 0.286 63.662 63.200 0.294 0.000 1.111 161 S HN 0.536 nan 8.310 nan 0.000 0.465 162 I N 0.318 120.787 120.570 -0.168 0.000 2.530 162 I HA -0.039 4.139 4.170 0.014 0.000 0.257 162 I C 1.031 176.918 176.117 -0.382 0.000 1.179 162 I CA 1.309 62.415 61.300 -0.322 0.000 1.440 162 I CB -0.237 37.402 38.000 -0.603 0.000 1.087 162 I HN 0.679 nan 8.210 nan 0.000 0.440 163 F N 0.885 120.812 119.950 -0.038 0.000 2.604 163 F HA -0.059 4.479 4.527 0.018 0.000 0.298 163 F C 2.010 177.768 175.800 -0.071 0.000 1.131 163 F CA 0.850 58.850 58.000 0.000 0.000 1.457 163 F CB -0.335 38.675 39.000 0.018 0.000 1.095 163 F HN -0.052 nan 8.300 nan 0.000 0.574 164 K N -1.216 119.112 120.400 -0.120 0.000 2.358 164 K HA 0.108 4.436 4.320 0.014 0.000 0.197 164 K C 0.440 176.631 176.600 -0.682 0.000 1.025 164 K CA 0.176 56.240 56.287 -0.371 0.000 1.104 164 K CB 0.282 32.478 32.500 -0.507 0.000 0.855 164 K HN 0.313 nan 8.250 nan 0.000 0.531 165 H N -0.208 118.835 119.070 -0.046 0.000 5.295 165 H HA 0.049 4.614 4.556 0.015 0.000 0.122 165 H C 1.209 176.478 175.328 -0.097 0.000 1.318 165 H CA -0.299 55.701 56.048 -0.080 0.000 0.249 165 H CB -0.241 29.444 29.762 -0.128 0.000 1.675 165 H HN -0.025 nan 8.280 nan 0.000 0.189 166 E N 0.637 120.801 120.200 -0.061 0.000 2.130 166 E HA -0.204 4.154 4.350 0.014 0.000 0.196 166 E C 0.487 177.026 176.600 -0.102 0.000 0.998 166 E CA 1.561 57.838 56.400 -0.206 0.000 0.806 166 E CB 0.078 29.484 29.700 -0.489 0.000 0.738 166 E HN 0.326 nan 8.360 nan 0.000 0.459 167 Y N 0.537 120.782 120.300 -0.092 0.000 2.524 167 Y HA 0.246 4.804 4.550 0.013 0.000 0.266 167 Y C 0.441 176.452 175.900 0.184 0.000 1.180 167 Y CA -0.259 57.827 58.100 -0.023 0.000 1.244 167 Y CB -0.184 37.980 38.460 -0.493 0.000 1.125 167 Y HN 0.062 nan 8.280 nan 0.000 0.524 168 Q N 1.154 121.108 119.800 0.257 0.000 2.297 168 Q HA 0.069 4.417 4.340 0.014 0.000 0.267 168 Q C 0.001 176.140 176.000 0.231 0.000 1.006 168 Q CA 0.632 56.568 55.803 0.222 0.000 0.896 168 Q CB 0.402 29.206 28.738 0.110 0.000 1.186 168 Q HN 0.490 nan 8.270 nan 0.000 0.392 169 D N 2.128 122.661 120.400 0.221 0.000 2.466 169 D HA -0.234 4.415 4.640 0.014 0.000 0.184 169 D C 1.044 177.419 176.300 0.126 0.000 1.519 169 D CA 1.761 55.877 54.000 0.192 0.000 1.769 169 D CB -0.553 40.364 40.800 0.196 0.000 1.391 169 D HN 0.671 nan 8.370 nan 0.000 0.515 170 R N -0.193 120.402 120.500 0.158 0.000 2.115 170 R HA 0.048 4.396 4.340 0.014 0.000 0.230 170 R C 0.526 176.518 176.300 -0.514 0.000 1.111 170 R CA 0.920 56.953 56.100 -0.110 0.000 0.976 170 R CB 0.077 30.418 30.300 0.068 0.000 0.870 170 R HN 0.116 nan 8.270 nan 0.000 0.445 171 F N -0.829 119.092 119.950 -0.047 0.000 2.563 171 F HA 0.527 5.061 4.527 0.012 0.000 0.316 171 F C -0.221 175.560 175.800 -0.033 0.000 1.076 171 F CA -1.436 56.519 58.000 -0.076 0.000 0.921 171 F CB 1.629 40.612 39.000 -0.028 0.000 1.209 171 F HN -0.213 nan 8.300 nan 0.000 0.462 172 A N 3.508 126.365 122.820 0.062 0.000 2.287 172 A HA 0.727 5.055 4.320 0.014 0.000 0.317 172 A C -0.540 177.065 177.584 0.035 0.000 1.220 172 A CA -0.603 51.446 52.037 0.019 0.000 0.835 172 A CB 0.234 19.199 19.000 -0.058 0.000 1.180 172 A HN 0.747 nan 8.150 nan 0.000 0.500 173 I N 3.236 123.793 120.570 -0.022 0.000 2.556 173 I HA 0.106 4.284 4.170 0.014 0.000 0.284 173 I C 1.298 177.391 176.117 -0.040 0.000 1.114 173 I CA 0.067 61.319 61.300 -0.079 0.000 1.418 173 I CB 1.376 39.223 38.000 -0.255 0.000 1.394 173 I HN 0.615 nan 8.210 nan 0.000 0.552 174 V N 2.878 122.787 119.914 -0.008 0.000 3.635 174 V HA 0.622 4.750 4.120 0.014 0.000 0.266 174 V C 0.507 176.590 176.094 -0.018 0.000 1.316 174 V CA 0.366 62.666 62.300 0.001 0.000 1.060 174 V CB 0.189 32.030 31.823 0.029 0.000 0.820 174 V HN 0.733 nan 8.190 nan 0.000 0.447 175 A N -0.414 122.382 122.820 -0.040 0.000 2.604 175 A HA 0.813 5.141 4.320 0.014 0.000 0.295 175 A C -1.357 176.143 177.584 -0.140 0.000 1.067 175 A CA -0.370 51.566 52.037 -0.168 0.000 0.683 175 A CB 2.086 20.863 19.000 -0.373 0.000 1.281 175 A HN 0.472 nan 8.150 nan 0.000 0.407 176 V N 0.529 120.319 119.914 -0.207 0.000 2.656 176 V HA 0.745 4.873 4.120 0.014 0.000 0.307 176 V C 0.606 176.532 176.094 -0.279 0.000 1.051 176 V CA -0.064 62.140 62.300 -0.161 0.000 0.893 176 V CB 2.128 33.913 31.823 -0.063 0.000 0.999 176 V HN 1.442 nan 8.190 nan 0.000 0.426 177 G N 4.398 112.845 108.800 -0.588 0.000 2.335 177 G HA2 0.691 4.659 3.960 0.014 0.000 0.314 177 G HA3 0.691 4.659 3.960 0.014 0.000 0.314 177 G C -0.996 173.701 174.900 -0.338 0.000 1.129 177 G CA -0.395 44.246 45.100 -0.765 0.000 0.912 177 G HN 0.552 nan 8.290 nan 0.000 0.443 178 L N 1.697 122.866 121.223 -0.089 0.000 2.342 178 L HA 0.651 4.999 4.340 0.014 0.000 0.271 178 L C 0.304 177.140 176.870 -0.057 0.000 1.008 178 L CA -1.077 53.752 54.840 -0.019 0.000 0.818 178 L CB 2.480 44.568 42.059 0.048 0.000 1.296 178 L HN 0.475 nan 8.230 nan 0.000 0.427 179 R N 3.215 123.644 120.500 -0.119 0.000 2.360 179 R HA 0.638 4.986 4.340 0.014 0.000 0.318 179 R C -1.772 174.445 176.300 -0.137 0.000 0.950 179 R CA -0.527 55.364 56.100 -0.349 0.000 0.837 179 R CB 0.990 31.048 30.300 -0.404 0.000 1.165 179 R HN 0.622 nan 8.270 nan 0.000 0.458 180 L N 6.592 127.778 121.223 -0.062 0.000 2.316 180 L HA 0.479 4.827 4.340 0.014 0.000 0.280 180 L C -2.234 174.706 176.870 0.116 0.000 1.006 180 L CA -2.483 52.415 54.840 0.096 0.000 0.836 180 L CB 2.027 44.200 42.059 0.191 0.000 1.221 180 L HN 0.473 nan 8.230 nan 0.000 0.418 181 P HA 0.048 nan 4.420 nan 0.000 0.264 181 P C 0.187 177.553 177.300 0.111 0.000 1.193 181 P CA 0.007 63.137 63.100 0.049 0.000 0.763 181 P CB 0.740 32.476 31.700 0.059 0.000 0.810 182 K N 1.710 122.101 120.400 -0.014 0.000 2.147 182 K HA -0.151 4.177 4.320 0.014 0.000 0.205 182 K C 0.819 177.499 176.600 0.133 0.000 1.049 182 K CA 1.051 57.357 56.287 0.032 0.000 0.936 182 K CB 0.061 32.455 32.500 -0.177 0.000 0.722 182 K HN 0.549 nan 8.250 nan 0.000 0.446 183 E N 0.939 121.196 120.200 0.095 0.000 1.941 183 E HA -0.035 4.323 4.350 0.014 0.000 0.275 183 E C -1.139 175.568 176.600 0.178 0.000 1.113 183 E CA -0.573 55.898 56.400 0.118 0.000 0.878 183 E CB 0.233 29.967 29.700 0.056 0.000 1.070 183 E HN 0.069 nan 8.360 nan 0.000 0.399 184 W N 4.671 125.997 121.300 0.042 0.000 2.210 184 W HA 0.046 4.714 4.660 0.014 0.000 0.330 184 W C -0.588 175.951 176.519 0.033 0.000 1.334 184 W CA -0.124 57.247 57.345 0.043 0.000 1.227 184 W CB 0.638 30.125 29.460 0.045 0.000 1.178 184 W HN 0.437 nan 8.180 nan 0.000 0.560 185 Q N 8.159 127.578 119.800 -0.636 0.000 2.303 185 Q HA 0.484 4.832 4.340 0.014 0.000 0.267 185 Q C -2.745 172.644 176.000 -1.018 0.000 1.011 185 Q CA -2.162 53.245 55.803 -0.661 0.000 0.740 185 Q CB 1.866 30.435 28.738 -0.282 0.000 1.250 185 Q HN 0.266 nan 8.270 nan 0.000 0.458 186 P HA 0.049 nan 4.420 nan 0.000 0.271 186 P C -0.711 176.385 177.300 -0.340 0.000 1.216 186 P CA -0.328 62.236 63.100 -0.893 0.000 0.776 186 P CB 1.188 32.425 31.700 -0.771 0.000 0.881 187 V N 5.035 124.870 119.914 -0.131 0.000 2.288 187 V HA 0.148 4.277 4.120 0.014 0.000 0.266 187 V C 0.974 177.090 176.094 0.038 0.000 1.048 187 V CA -0.077 62.205 62.300 -0.030 0.000 0.842 187 V CB 0.238 32.074 31.823 0.022 0.000 1.064 187 V HN 0.429 nan 8.190 nan 0.000 0.472 188 L N 4.068 125.303 121.223 0.021 0.000 3.094 188 L HA 0.180 4.528 4.340 0.014 0.000 0.254 188 L C 1.775 178.686 176.870 0.068 0.000 1.298 188 L CA 0.083 54.958 54.840 0.057 0.000 1.050 188 L CB 0.234 42.309 42.059 0.027 0.000 1.420 188 L HN 0.744 nan 8.230 nan 0.000 0.548 189 T N -4.329 110.278 114.554 0.088 0.000 3.057 189 T HA -0.022 4.336 4.350 0.014 0.000 0.254 189 T C 0.416 175.178 174.700 0.102 0.000 1.094 189 T CA 0.268 62.413 62.100 0.075 0.000 1.088 189 T CB -0.093 68.811 68.868 0.060 0.000 0.934 189 T HN 0.133 nan 8.240 nan 0.000 0.497 190 Y N 2.367 122.707 120.300 0.066 0.000 2.313 190 Y HA 0.496 5.055 4.550 0.016 0.000 0.332 190 Y C 1.444 177.423 175.900 0.131 0.000 1.071 190 Y CA 0.013 58.169 58.100 0.093 0.000 1.169 190 Y CB 0.595 39.130 38.460 0.125 0.000 1.192 190 Y HN 0.444 nan 8.280 nan 0.000 0.487 191 G N 4.677 113.283 108.800 -0.323 0.000 2.684 191 G HA2 -0.466 3.502 3.960 0.014 0.000 0.342 191 G HA3 -0.466 3.502 3.960 0.014 0.000 0.342 191 G C 0.815 175.756 174.900 0.068 0.000 1.316 191 G CA 1.072 46.120 45.100 -0.086 0.000 0.994 191 G HN 0.705 nan 8.290 nan 0.000 0.541 192 D N 0.652 121.133 120.400 0.135 0.000 2.351 192 D HA 0.004 4.652 4.640 0.014 0.000 0.216 192 D C 2.497 178.853 176.300 0.093 0.000 0.968 192 D CA 0.617 54.678 54.000 0.102 0.000 0.899 192 D CB -0.180 40.686 40.800 0.110 0.000 0.907 192 D HN 0.375 nan 8.370 nan 0.000 0.514 193 L N 0.643 121.942 121.223 0.126 0.000 2.362 193 L HA -0.089 4.260 4.340 0.014 0.000 0.219 193 L C 2.294 179.212 176.870 0.080 0.000 1.134 193 L CA 1.159 56.063 54.840 0.107 0.000 0.807 193 L CB -0.691 41.458 42.059 0.151 0.000 0.927 193 L HN 0.142 nan 8.230 nan 0.000 0.447 194 T N -3.398 111.196 114.554 0.066 0.000 3.035 194 T HA -0.130 4.228 4.350 0.014 0.000 0.268 194 T C 1.809 176.529 174.700 0.033 0.000 1.109 194 T CA 0.497 62.621 62.100 0.040 0.000 1.119 194 T CB -0.196 68.684 68.868 0.021 0.000 0.900 194 T HN 0.324 nan 8.240 nan 0.000 0.503 195 R N 0.295 120.818 120.500 0.039 0.000 2.276 195 R HA 0.316 4.664 4.340 0.014 0.000 0.203 195 R C 0.293 176.614 176.300 0.035 0.000 1.017 195 R CA 0.150 56.270 56.100 0.033 0.000 1.010 195 R CB -0.250 30.071 30.300 0.035 0.000 0.900 195 R HN 0.410 nan 8.270 nan 0.000 0.469 196 L N 1.010 122.259 121.223 0.043 0.000 2.334 196 L HA 0.194 4.542 4.340 0.014 0.000 0.277 196 L C -0.194 176.701 176.870 0.040 0.000 1.075 196 L CA -0.706 54.163 54.840 0.048 0.000 0.804 196 L CB 1.023 43.123 42.059 0.068 0.000 1.174 196 L HN -0.070 nan 8.230 nan 0.000 0.438 197 D N 3.000 123.425 120.400 0.042 0.000 2.249 197 D HA 0.216 4.864 4.640 0.014 0.000 0.246 197 D C -1.760 174.562 176.300 0.037 0.000 1.114 197 D CA -1.614 52.405 54.000 0.033 0.000 0.854 197 D CB 1.662 42.480 40.800 0.031 0.000 1.132 197 D HN 0.181 nan 8.370 nan 0.000 0.461 198 P HA -0.133 nan 4.420 nan 0.000 0.217 198 P C 0.855 178.162 177.300 0.013 0.000 1.148 198 P CA 1.139 64.227 63.100 -0.019 0.000 0.828 198 P CB 0.272 31.947 31.700 -0.042 0.000 0.783 199 T N -2.192 112.379 114.554 0.030 0.000 2.976 199 T HA -0.015 4.343 4.350 0.014 0.000 0.257 199 T C 1.652 176.395 174.700 0.071 0.000 1.051 199 T CA 1.503 63.630 62.100 0.046 0.000 1.141 199 T CB -0.681 68.205 68.868 0.030 0.000 0.881 199 T HN 0.146 nan 8.240 nan 0.000 0.461 200 T N 1.285 115.880 114.554 0.068 0.000 2.976 200 T HA 0.181 4.540 4.350 0.014 0.000 0.257 200 T C 0.978 175.739 174.700 0.101 0.000 1.051 200 T CA -0.013 62.129 62.100 0.070 0.000 1.141 200 T CB -0.091 68.807 68.868 0.050 0.000 0.881 200 T HN 0.130 nan 8.240 nan 0.000 0.461 201 V N 3.922 123.913 119.914 0.128 0.000 2.788 201 V HA 0.229 4.357 4.120 0.014 0.000 0.307 201 V C 0.572 176.829 176.094 0.272 0.000 1.069 201 V CA 0.367 62.775 62.300 0.180 0.000 1.173 201 V CB 0.715 32.657 31.823 0.197 0.000 0.925 201 V HN 0.664 nan 8.190 nan 0.000 0.492 202 T N 4.044 118.695 114.554 0.162 0.000 2.950 202 T HA 0.530 4.889 4.350 0.014 0.000 0.288 202 T C -1.971 172.661 174.700 -0.113 0.000 1.035 202 T CA -1.835 60.263 62.100 -0.003 0.000 1.028 202 T CB 1.639 70.464 68.868 -0.072 0.000 1.109 202 T HN 0.422 nan 8.240 nan 0.000 0.514 203 P HA -0.142 nan 4.420 nan 0.000 0.216 203 P C 1.660 178.881 177.300 -0.133 0.000 1.153 203 P CA 1.029 63.799 63.100 -0.550 0.000 0.858 203 P CB 0.112 31.273 31.700 -0.898 0.000 0.789 204 Q N -0.092 119.611 119.800 -0.162 0.000 2.119 204 Q HA -0.192 4.156 4.340 0.014 0.000 0.201 204 Q C 2.177 178.221 176.000 0.074 0.000 0.972 204 Q CA 1.730 57.487 55.803 -0.077 0.000 0.847 204 Q CB -0.824 27.826 28.738 -0.147 0.000 0.903 204 Q HN 0.275 nan 8.270 nan 0.000 0.433 205 Q N -1.152 118.680 119.800 0.053 0.000 2.119 205 Q HA -0.094 4.254 4.340 0.014 0.000 0.201 205 Q C 2.001 178.078 176.000 0.128 0.000 0.972 205 Q CA 1.534 57.389 55.803 0.087 0.000 0.847 205 Q CB 0.126 28.908 28.738 0.073 0.000 0.903 205 Q HN 0.266 nan 8.270 nan 0.000 0.433 206 V N 0.316 120.335 119.914 0.176 0.000 2.358 206 V HA -0.232 3.897 4.120 0.014 0.000 0.246 206 V C 1.838 178.031 176.094 0.165 0.000 1.047 206 V CA 1.654 64.065 62.300 0.186 0.000 1.035 206 V CB -0.619 31.377 31.823 0.288 0.000 0.658 206 V HN 0.344 nan 8.190 nan 0.000 0.452 207 F N 2.211 122.182 119.950 0.035 0.000 2.091 207 F HA -0.251 4.280 4.527 0.006 0.000 0.299 207 F C 2.311 178.119 175.800 0.013 0.000 1.103 207 F CA 2.235 60.248 58.000 0.022 0.000 1.228 207 F CB -0.374 38.624 39.000 -0.003 0.000 0.984 207 F HN 0.198 nan 8.300 nan 0.000 0.477 208 N N 0.815 119.681 118.700 0.278 0.000 2.120 208 N HA -0.135 4.614 4.740 0.014 0.000 0.188 208 N C 2.021 177.541 175.510 0.017 0.000 1.024 208 N CA 1.478 54.613 53.050 0.141 0.000 0.852 208 N CB -0.963 37.612 38.487 0.145 0.000 1.003 208 N HN 0.452 nan 8.380 nan 0.000 0.424 209 A N 0.774 123.602 122.820 0.012 0.000 1.877 209 A HA -0.078 4.250 4.320 0.014 0.000 0.216 209 A C 2.526 180.034 177.584 -0.128 0.000 1.186 209 A CA 1.327 53.356 52.037 -0.012 0.000 0.620 209 A CB -0.851 18.151 19.000 0.004 0.000 0.822 209 A HN 0.096 nan 8.150 nan 0.000 0.443 210 V N -0.776 118.990 119.914 -0.246 0.000 2.261 210 V HA -0.329 3.799 4.120 0.014 0.000 0.246 210 V C 2.670 178.511 176.094 -0.421 0.000 1.047 210 V CA 2.185 64.169 62.300 -0.527 0.000 1.015 210 V CB -0.983 30.603 31.823 -0.395 0.000 0.642 210 V HN 0.714 nan 8.190 nan 0.000 0.446 211 C N -0.835 118.261 119.300 -0.340 0.000 2.422 211 C HA -0.161 4.307 4.460 0.014 0.000 0.279 211 C C 2.617 177.535 174.990 -0.121 0.000 1.305 211 C CA 1.081 59.933 59.018 -0.277 0.000 1.757 211 C CB -1.513 26.001 27.740 -0.376 0.000 1.962 211 C HN 0.689 nan 8.230 nan 0.000 0.499 212 H N 0.356 119.334 119.070 -0.154 0.000 2.321 212 H HA -0.103 4.461 4.556 0.013 0.000 0.300 212 H C 2.223 177.512 175.328 -0.064 0.000 1.087 212 H CA 1.699 57.698 56.048 -0.082 0.000 1.319 212 H CB -0.226 29.504 29.762 -0.054 0.000 1.379 212 H HN 0.420 nan 8.280 nan 0.000 0.501 213 M N 0.041 119.544 119.600 -0.162 0.000 2.175 213 M HA -0.136 4.352 4.480 0.014 0.000 0.264 213 M C 2.610 178.880 176.300 -0.050 0.000 1.063 213 M CA 1.386 56.610 55.300 -0.127 0.000 1.119 213 M CB -0.075 32.494 32.600 -0.051 0.000 1.377 213 M HN 0.226 nan 8.290 nan 0.000 0.415 214 R N -0.128 120.340 120.500 -0.054 0.000 2.066 214 R HA -0.102 4.246 4.340 0.014 0.000 0.232 214 R C 2.370 178.649 176.300 -0.036 0.000 1.131 214 R CA 2.012 58.118 56.100 0.009 0.000 0.955 214 R CB -0.975 29.320 30.300 -0.008 0.000 0.851 214 R HN 0.497 nan 8.270 nan 0.000 0.432 215 T N -1.366 113.141 114.554 -0.079 0.000 2.915 215 T HA -0.119 4.240 4.350 0.014 0.000 0.269 215 T C 2.043 176.706 174.700 -0.061 0.000 1.071 215 T CA 1.580 63.640 62.100 -0.066 0.000 1.132 215 T CB -0.408 68.428 68.868 -0.053 0.000 0.878 215 T HN 0.383 nan 8.240 nan 0.000 0.479 216 T N -0.487 113.997 114.554 -0.116 0.000 3.014 216 T HA 0.178 4.536 4.350 0.014 0.000 0.263 216 T C 1.880 176.577 174.700 -0.005 0.000 1.078 216 T CA 0.371 62.413 62.100 -0.097 0.000 1.135 216 T CB -0.150 68.593 68.868 -0.209 0.000 0.895 216 T HN 0.440 nan 8.240 nan 0.000 0.480 217 K N 0.290 120.708 120.400 0.029 0.000 2.214 217 K HA 0.357 4.685 4.320 0.014 0.000 0.201 217 K C 0.358 177.071 176.600 0.188 0.000 1.049 217 K CA 0.168 56.517 56.287 0.102 0.000 0.978 217 K CB 0.219 32.780 32.500 0.103 0.000 0.842 217 K HN 0.317 nan 8.250 nan 0.000 0.474 218 L N 4.032 125.306 121.223 0.085 0.000 2.289 218 L HA 0.320 4.668 4.340 0.014 0.000 0.285 218 L C -2.244 174.559 176.870 -0.110 0.000 1.049 218 L CA -2.286 52.547 54.840 -0.010 0.000 0.804 218 L CB 0.650 42.692 42.059 -0.029 0.000 1.195 218 L HN -0.045 nan 8.230 nan 0.000 0.428 219 P HA 0.052 nan 4.420 nan 0.000 0.275 219 P C -1.100 176.076 177.300 -0.205 0.000 1.227 219 P CA -0.360 62.539 63.100 -0.335 0.000 0.781 219 P CB 1.169 32.498 31.700 -0.617 0.000 0.906 220 D N 3.395 123.712 120.400 -0.137 0.000 2.312 220 D HA 0.128 4.776 4.640 0.014 0.000 0.252 220 D C -1.581 174.648 176.300 -0.120 0.000 1.150 220 D CA -2.207 51.728 54.000 -0.109 0.000 0.870 220 D CB 0.951 41.706 40.800 -0.074 0.000 1.153 220 D HN 0.082 nan 8.370 nan 0.000 0.457 221 P HA -0.162 nan 4.420 nan 0.000 0.218 221 P C 0.933 178.180 177.300 -0.089 0.000 1.146 221 P CA 1.575 64.600 63.100 -0.125 0.000 0.813 221 P CB 0.059 31.695 31.700 -0.106 0.000 0.778 222 K N -1.314 119.045 120.400 -0.069 0.000 2.504 222 K HA 0.010 4.338 4.320 0.014 0.000 0.195 222 K C 1.294 177.865 176.600 -0.049 0.000 1.036 222 K CA 0.819 57.074 56.287 -0.054 0.000 0.984 222 K CB -0.476 31.998 32.500 -0.043 0.000 0.788 222 K HN 0.039 nan 8.250 nan 0.000 0.488 223 V N 0.832 120.711 119.914 -0.058 0.000 2.484 223 V HA 0.005 4.133 4.120 0.014 0.000 0.236 223 V C 0.001 176.065 176.094 -0.051 0.000 1.062 223 V CA 0.628 62.900 62.300 -0.047 0.000 1.081 223 V CB -0.166 31.631 31.823 -0.044 0.000 0.751 223 V HN 0.346 nan 8.190 nan 0.000 0.484 224 N N -0.081 118.572 118.700 -0.079 0.000 2.461 224 N HA 0.533 5.281 4.740 0.014 0.000 0.284 224 N C -0.088 175.334 175.510 -0.147 0.000 1.049 224 N CA -0.118 52.880 53.050 -0.087 0.000 0.889 224 N CB 1.707 40.145 38.487 -0.082 0.000 1.365 224 N HN 0.388 nan 8.380 nan 0.000 0.499 225 G N 1.517 110.243 108.800 -0.122 0.000 2.391 225 G HA2 0.222 4.191 3.960 0.014 0.000 0.234 225 G HA3 0.222 4.191 3.960 0.014 0.000 0.234 225 G C -0.139 174.449 174.900 -0.521 0.000 1.284 225 G CA 0.155 45.142 45.100 -0.187 0.000 0.873 225 G HN 0.862 nan 8.290 nan 0.000 0.549 226 N N -1.316 116.986 118.700 -0.664 0.000 3.046 226 N HA 0.544 5.293 4.740 0.014 0.000 0.243 226 N C -0.312 174.814 175.510 -0.640 0.000 1.452 226 N CA -0.327 52.070 53.050 -1.088 0.000 0.882 226 N CB 1.225 39.345 38.487 -0.611 0.000 1.425 226 N HN 0.550 nan 8.380 nan 0.000 0.517 227 A N 0.043 122.599 122.820 -0.440 0.000 2.637 227 A HA 0.769 5.097 4.320 0.014 0.000 0.293 227 A C 1.080 178.633 177.584 -0.052 0.000 1.216 227 A CA 0.301 52.306 52.037 -0.054 0.000 0.956 227 A CB -1.260 17.875 19.000 0.224 0.000 1.174 227 A HN 1.674 nan 8.150 nan 0.000 0.525 228 G N -0.034 108.707 108.800 -0.098 0.000 2.562 228 G HA2 0.226 4.194 3.960 0.014 0.000 0.250 228 G HA3 0.226 4.194 3.960 0.014 0.000 0.250 228 G C 0.525 175.431 174.900 0.010 0.000 1.269 228 G CA -0.268 44.797 45.100 -0.059 0.000 0.919 228 G HN 1.896 nan 8.290 nan 0.000 0.574 229 A N -0.750 122.080 122.820 0.016 0.000 2.553 229 A HA 0.466 4.794 4.320 0.014 0.000 0.258 229 A C 0.921 178.540 177.584 0.058 0.000 1.069 229 A CA 1.239 53.321 52.037 0.075 0.000 0.767 229 A CB -0.172 18.864 19.000 0.059 0.000 0.997 229 A HN 1.559 nan 8.150 nan 0.000 0.512 230 F N 2.380 122.306 119.950 -0.039 0.000 2.367 230 F HA 0.221 4.755 4.527 0.012 0.000 0.298 230 F C 0.057 175.591 175.800 -0.444 0.000 1.094 230 F CA 0.992 58.849 58.000 -0.237 0.000 1.409 230 F CB 0.117 38.906 39.000 -0.351 0.000 1.064 230 F HN 0.524 nan 8.300 nan 0.000 0.528 231 F N 0.173 120.251 119.950 0.213 0.000 2.561 231 F HA 0.404 4.941 4.527 0.016 0.000 0.321 231 F C 0.014 175.859 175.800 0.076 0.000 1.065 231 F CA -1.315 56.765 58.000 0.134 0.000 0.934 231 F CB 1.079 40.188 39.000 0.182 0.000 1.215 231 F HN -0.484 nan 8.300 nan 0.000 0.471 232 K N 1.097 121.648 120.400 0.252 0.000 2.154 232 K HA 0.238 4.566 4.320 0.014 0.000 0.264 232 K C -0.540 176.228 176.600 0.280 0.000 1.008 232 K CA -0.829 55.565 56.287 0.178 0.000 0.937 232 K CB 0.421 32.972 32.500 0.085 0.000 1.002 232 K HN 0.425 nan 8.250 nan 0.000 0.469 233 N N 3.795 122.714 118.700 0.365 0.000 2.452 233 N HA 0.094 4.843 4.740 0.014 0.000 0.266 233 N C -2.319 173.338 175.510 0.243 0.000 1.175 233 N CA -1.098 52.105 53.050 0.256 0.000 0.945 233 N CB 0.439 39.035 38.487 0.181 0.000 1.063 233 N HN 0.378 nan 8.380 nan 0.000 0.472 234 P HA 0.117 nan 4.420 nan 0.000 0.278 234 P C -0.589 176.770 177.300 0.098 0.000 1.238 234 P CA -0.308 62.869 63.100 0.129 0.000 0.794 234 P CB 1.138 32.886 31.700 0.080 0.000 0.955 235 V N 3.651 123.626 119.914 0.101 0.000 2.370 235 V HA 0.311 4.439 4.120 0.014 0.000 0.283 235 V C 0.745 176.877 176.094 0.064 0.000 1.023 235 V CA -0.542 61.800 62.300 0.069 0.000 0.857 235 V CB 1.456 33.324 31.823 0.074 0.000 0.985 235 V HN 0.489 nan 8.190 nan 0.000 0.443 236 V N 2.199 122.139 119.914 0.044 0.000 3.019 236 V HA 0.826 4.954 4.120 0.014 0.000 0.317 236 V C 0.301 176.417 176.094 0.037 0.000 1.094 236 V CA -0.727 61.602 62.300 0.049 0.000 1.000 236 V CB 1.944 33.794 31.823 0.045 0.000 1.060 236 V HN 0.879 nan 8.190 nan 0.000 0.443 237 S N 1.528 117.253 115.700 0.043 0.000 2.576 237 S HA 0.451 4.929 4.470 0.014 0.000 0.272 237 S C 1.403 176.018 174.600 0.024 0.000 1.352 237 S CA 0.106 58.326 58.200 0.033 0.000 1.021 237 S CB 0.970 64.192 63.200 0.037 0.000 0.887 237 S HN 1.932 nan 8.310 nan 0.000 0.542 238 A N 1.573 124.402 122.820 0.016 0.000 1.940 238 A HA -0.114 4.214 4.320 0.014 0.000 0.219 238 A C 2.025 179.617 177.584 0.013 0.000 1.176 238 A CA 1.878 53.920 52.037 0.008 0.000 0.631 238 A CB -1.119 17.884 19.000 0.005 0.000 0.814 238 A HN 0.933 nan 8.150 nan 0.000 0.446 239 E N -0.667 119.545 120.200 0.021 0.000 2.017 239 E HA -0.113 4.245 4.350 0.014 0.000 0.193 239 E C 2.140 178.763 176.600 0.038 0.000 0.997 239 E CA 1.874 58.289 56.400 0.026 0.000 0.804 239 E CB -0.635 29.082 29.700 0.028 0.000 0.757 239 E HN 0.540 nan 8.360 nan 0.000 0.448 240 T N 0.618 115.201 114.554 0.047 0.000 2.720 240 T HA -0.201 4.157 4.350 0.014 0.000 0.268 240 T C 1.946 176.682 174.700 0.060 0.000 1.037 240 T CA 1.387 63.526 62.100 0.066 0.000 1.144 240 T CB -0.423 68.490 68.868 0.076 0.000 0.864 240 T HN 0.296 nan 8.240 nan 0.000 0.444 241 A N 1.551 124.391 122.820 0.034 0.000 1.933 241 A HA -0.121 4.207 4.320 0.014 0.000 0.218 241 A C 2.293 179.888 177.584 0.018 0.000 1.175 241 A CA 1.460 53.504 52.037 0.012 0.000 0.628 241 A CB -0.393 18.598 19.000 -0.016 0.000 0.814 241 A HN 0.407 nan 8.150 nan 0.000 0.444 242 K N -0.488 119.923 120.400 0.019 0.000 2.002 242 K HA -0.082 4.246 4.320 0.014 0.000 0.209 242 K C 2.406 179.026 176.600 0.034 0.000 1.048 242 K CA 1.150 57.447 56.287 0.016 0.000 0.930 242 K CB -0.370 32.137 32.500 0.011 0.000 0.714 242 K HN 0.430 nan 8.250 nan 0.000 0.438 243 A N 1.713 124.562 122.820 0.049 0.000 1.883 243 A HA -0.188 4.140 4.320 0.014 0.000 0.217 243 A C 2.160 179.807 177.584 0.105 0.000 1.186 243 A CA 1.382 53.457 52.037 0.064 0.000 0.624 243 A CB -0.673 18.370 19.000 0.072 0.000 0.822 243 A HN 0.325 nan 8.150 nan 0.000 0.444 244 L N -0.760 120.554 121.223 0.153 0.000 2.027 244 L HA -0.086 4.262 4.340 0.014 0.000 0.206 244 L C 2.383 179.428 176.870 0.291 0.000 1.074 244 L CA 1.329 56.344 54.840 0.292 0.000 0.745 244 L CB -0.188 42.022 42.059 0.251 0.000 0.898 244 L HN 0.408 nan 8.230 nan 0.000 0.433 245 L N -0.507 120.796 121.223 0.133 0.000 2.201 245 L HA -0.162 4.186 4.340 0.014 0.000 0.212 245 L C 2.794 179.699 176.870 0.059 0.000 1.105 245 L CA 1.223 56.111 54.840 0.080 0.000 0.775 245 L CB -0.473 41.581 42.059 -0.010 0.000 0.913 245 L HN 0.490 nan 8.230 nan 0.000 0.440 246 S N -1.078 114.644 115.700 0.037 0.000 2.402 246 S HA -0.271 4.207 4.470 0.014 0.000 0.229 246 S C 1.882 176.453 174.600 -0.048 0.000 1.021 246 S CA 1.079 59.277 58.200 -0.004 0.000 0.974 246 S CB -0.210 62.986 63.200 -0.007 0.000 0.800 246 S HN 0.507 nan 8.310 nan 0.000 0.484 247 Q N -0.473 119.278 119.800 -0.082 0.000 2.354 247 Q HA 0.228 4.576 4.340 0.014 0.000 0.203 247 Q C -0.712 174.946 176.000 -0.570 0.000 0.933 247 Q CA 0.458 56.046 55.803 -0.358 0.000 0.901 247 Q CB 0.293 28.735 28.738 -0.492 0.000 1.007 247 Q HN 0.666 nan 8.270 nan 0.000 0.495 248 F N 0.324 120.355 119.950 0.135 0.000 2.710 248 F HA 0.316 4.851 4.527 0.014 0.000 0.345 248 F C -1.874 173.977 175.800 0.085 0.000 1.362 248 F CA -1.944 56.181 58.000 0.208 0.000 1.175 248 F CB 1.425 40.686 39.000 0.436 0.000 1.561 248 F HN -0.019 nan 8.300 nan 0.000 0.593 249 P HA -0.217 nan 4.420 nan 0.000 0.216 249 P C 1.377 178.661 177.300 -0.026 0.000 1.154 249 P CA 2.031 65.155 63.100 0.041 0.000 0.865 249 P CB -0.171 31.544 31.700 0.025 0.000 0.789 250 T N -2.962 111.603 114.554 0.020 0.000 3.227 250 T HA 0.298 4.656 4.350 0.014 0.000 0.257 250 T C 1.020 175.445 174.700 -0.459 0.000 1.162 250 T CA 0.036 62.084 62.100 -0.087 0.000 1.051 250 T CB -0.878 68.042 68.868 0.087 0.000 0.953 250 T HN 0.167 nan 8.240 nan 0.000 0.535 251 A N 2.934 125.334 122.820 -0.700 0.000 2.491 251 A HA 0.464 4.792 4.320 0.014 0.000 0.261 251 A C -2.301 174.672 177.584 -1.019 0.000 1.101 251 A CA -1.339 49.766 52.037 -1.554 0.000 0.772 251 A CB -0.177 18.197 19.000 -1.043 0.000 1.043 251 A HN 0.248 nan 8.150 nan 0.000 0.501 252 P HA 0.185 nan 4.420 nan 0.000 0.267 252 P C -0.684 176.119 177.300 -0.828 0.000 1.205 252 P CA 0.229 62.883 63.100 -0.744 0.000 0.765 252 P CB 0.495 31.880 31.700 -0.525 0.000 0.828 253 N N 1.062 119.197 118.700 -0.941 0.000 2.416 253 N HA 0.514 5.262 4.740 0.014 0.000 0.276 253 N C -1.767 173.110 175.510 -1.054 0.000 1.261 253 N CA -0.865 51.648 53.050 -0.895 0.000 0.790 253 N CB 1.220 39.436 38.487 -0.452 0.000 1.554 253 N HN 0.128 nan 8.380 nan 0.000 0.481 254 Y N -1.179 119.049 120.300 -0.120 0.000 2.594 254 Y HA 0.461 5.020 4.550 0.015 0.000 0.338 254 Y C -2.609 173.238 175.900 -0.087 0.000 1.019 254 Y CA -2.354 55.683 58.100 -0.104 0.000 1.306 254 Y CB 1.385 39.778 38.460 -0.112 0.000 1.094 254 Y HN 0.428 nan 8.280 nan 0.000 0.534 255 P HA 0.011 nan 4.420 nan 0.000 0.264 255 P C -0.304 177.002 177.300 0.011 0.000 1.193 255 P CA 0.240 63.334 63.100 -0.010 0.000 0.763 255 P CB 0.711 32.395 31.700 -0.026 0.000 0.810 256 Q N 2.180 121.983 119.800 0.006 0.000 2.221 256 Q HA 0.327 4.676 4.340 0.014 0.000 0.242 256 Q C 1.424 177.426 176.000 0.003 0.000 0.940 256 Q CA -0.503 55.303 55.803 0.005 0.000 0.896 256 Q CB 0.809 29.550 28.738 0.005 0.000 1.226 256 Q HN 0.422 nan 8.270 nan 0.000 0.463 257 A N 1.770 124.592 122.820 0.004 0.000 1.948 257 A HA -0.219 4.109 4.320 0.014 0.000 0.220 257 A C 1.172 178.758 177.584 0.003 0.000 1.177 257 A CA 2.186 54.225 52.037 0.004 0.000 0.636 257 A CB -0.445 18.558 19.000 0.005 0.000 0.815 257 A HN 0.796 nan 8.150 nan 0.000 0.449 258 D N -2.185 118.218 120.400 0.005 0.000 2.336 258 D HA 0.273 4.921 4.640 0.014 0.000 0.229 258 D C 1.182 177.485 176.300 0.005 0.000 1.061 258 D CA 1.054 55.057 54.000 0.006 0.000 0.875 258 D CB -0.519 40.286 40.800 0.009 0.000 0.904 258 D HN 0.788 nan 8.370 nan 0.000 0.525 259 G N 0.330 109.132 108.800 0.002 0.000 2.268 259 G HA2 -0.323 3.645 3.960 0.014 0.000 0.240 259 G HA3 -0.323 3.645 3.960 0.014 0.000 0.240 259 G C 0.535 175.435 174.900 0.001 0.000 1.010 259 G CA 0.449 45.549 45.100 -0.000 0.000 0.618 259 G HN 0.853 nan 8.290 nan 0.000 0.516 260 S N -0.450 115.254 115.700 0.007 0.000 2.580 260 S HA 0.598 5.077 4.470 0.014 0.000 0.266 260 S C 0.043 174.645 174.600 0.003 0.000 1.354 260 S CA 0.245 58.451 58.200 0.010 0.000 1.008 260 S CB 2.204 65.415 63.200 0.019 0.000 0.898 260 S HN 1.261 nan 8.310 nan 0.000 0.555 261 V N 1.585 121.500 119.914 0.001 0.000 2.638 261 V HA 0.494 4.622 4.120 0.014 0.000 0.306 261 V C -0.056 176.038 176.094 -0.001 0.000 1.052 261 V CA -0.925 61.367 62.300 -0.013 0.000 0.885 261 V CB 1.822 33.618 31.823 -0.045 0.000 0.999 261 V HN 0.999 nan 8.190 nan 0.000 0.424 262 K N 4.199 124.616 120.400 0.027 0.000 2.143 262 K HA 0.708 5.036 4.320 0.014 0.000 0.272 262 K C -1.237 175.403 176.600 0.065 0.000 1.001 262 K CA -0.482 55.850 56.287 0.074 0.000 0.915 262 K CB 0.980 33.536 32.500 0.093 0.000 1.047 262 K HN 0.597 nan 8.250 nan 0.000 0.458 263 L N 2.206 123.454 121.223 0.042 0.000 2.322 263 L HA 0.522 4.871 4.340 0.014 0.000 0.269 263 L C -0.208 176.719 176.870 0.095 0.000 1.012 263 L CA -1.299 53.511 54.840 -0.050 0.000 0.815 263 L CB 1.888 43.882 42.059 -0.108 0.000 1.295 263 L HN 0.706 nan 8.230 nan 0.000 0.438 264 A N 0.957 123.818 122.820 0.069 0.000 2.415 264 A HA 0.525 4.854 4.320 0.014 0.000 0.309 264 A C 1.019 178.683 177.584 0.134 0.000 1.356 264 A CA 0.116 52.267 52.037 0.190 0.000 0.998 264 A CB 0.560 19.683 19.000 0.204 0.000 1.145 264 A HN 0.925 nan 8.150 nan 0.000 0.545 265 A N 3.048 125.941 122.820 0.122 0.000 1.948 265 A HA -0.038 4.291 4.320 0.014 0.000 0.220 265 A C 2.238 179.881 177.584 0.098 0.000 1.177 265 A CA 2.338 54.421 52.037 0.077 0.000 0.636 265 A CB -0.985 18.091 19.000 0.128 0.000 0.815 265 A HN 1.195 nan 8.150 nan 0.000 0.449 266 G N -1.830 107.065 108.800 0.157 0.000 2.440 266 G HA2 -0.297 3.671 3.960 0.014 0.000 0.218 266 G HA3 -0.297 3.671 3.960 0.014 0.000 0.218 266 G C 1.389 176.370 174.900 0.136 0.000 1.154 266 G CA 1.109 46.300 45.100 0.153 0.000 0.767 266 G HN 0.718 nan 8.290 nan 0.000 0.552 267 W N 1.199 122.480 121.300 -0.032 0.000 2.379 267 W HA 0.023 4.690 4.660 0.013 0.000 0.307 267 W C 2.400 178.837 176.519 -0.137 0.000 1.200 267 W CA 1.240 58.541 57.345 -0.073 0.000 1.297 267 W CB -0.284 29.115 29.460 -0.103 0.000 1.140 267 W HN 0.119 nan 8.180 nan 0.000 0.507 268 L N 0.205 121.436 121.223 0.013 0.000 2.012 268 L HA -0.280 4.068 4.340 0.014 0.000 0.210 268 L C 2.407 179.193 176.870 -0.140 0.000 1.073 268 L CA 1.702 56.359 54.840 -0.305 0.000 0.748 268 L CB -1.032 40.787 42.059 -0.399 0.000 0.891 268 L HN 0.049 nan 8.230 nan 0.000 0.431 269 I N -0.279 120.239 120.570 -0.088 0.000 2.179 269 I HA -0.303 3.876 4.170 0.014 0.000 0.242 269 I C 2.377 178.445 176.117 -0.082 0.000 1.088 269 I CA 1.415 62.684 61.300 -0.052 0.000 1.357 269 I CB -0.440 37.566 38.000 0.010 0.000 1.051 269 I HN 0.300 nan 8.210 nan 0.000 0.409 270 D N 0.620 120.949 120.400 -0.119 0.000 2.133 270 D HA -0.220 4.428 4.640 0.014 0.000 0.195 270 D C 2.156 178.308 176.300 -0.247 0.000 0.997 270 D CA 1.398 55.301 54.000 -0.161 0.000 0.840 270 D CB -0.057 40.640 40.800 -0.172 0.000 0.947 270 D HN 0.190 nan 8.370 nan 0.000 0.452 271 Q N -0.596 118.961 119.800 -0.405 0.000 2.291 271 Q HA -0.049 4.299 4.340 0.014 0.000 0.206 271 Q C 1.922 177.797 176.000 -0.208 0.000 0.976 271 Q CA 0.467 56.021 55.803 -0.416 0.000 0.875 271 Q CB -0.519 27.840 28.738 -0.630 0.000 0.927 271 Q HN 0.412 nan 8.270 nan 0.000 0.450 272 C N 1.016 120.236 119.300 -0.133 0.000 2.578 272 C HA 0.100 4.568 4.460 0.014 0.000 0.285 272 C C 0.545 175.490 174.990 -0.076 0.000 1.297 272 C CA -0.439 58.518 59.018 -0.102 0.000 1.690 272 C CB -0.762 26.940 27.740 -0.064 0.000 1.773 272 C HN 0.452 nan 8.230 nan 0.000 0.594 273 Q N -0.516 119.230 119.800 -0.091 0.000 2.475 273 Q HA -0.204 4.145 4.340 0.014 0.000 0.280 273 Q C 0.618 176.588 176.000 -0.049 0.000 1.234 273 Q CA 0.733 56.495 55.803 -0.068 0.000 0.873 273 Q CB -1.909 26.797 28.738 -0.054 0.000 1.256 273 Q HN 0.685 nan 8.270 nan 0.000 0.475 274 L N -0.822 120.372 121.223 -0.049 0.000 2.529 274 L HA 0.090 4.438 4.340 0.014 0.000 0.223 274 L C 0.947 177.792 176.870 -0.040 0.000 1.113 274 L CA 0.097 54.913 54.840 -0.039 0.000 0.861 274 L CB 0.079 42.128 42.059 -0.017 0.000 1.012 274 L HN 0.034 nan 8.230 nan 0.000 0.461 275 K N 0.828 121.202 120.400 -0.042 0.000 2.511 275 K HA 0.108 4.437 4.320 0.014 0.000 0.280 275 K C 1.170 177.744 176.600 -0.044 0.000 1.008 275 K CA 0.863 57.124 56.287 -0.042 0.000 1.050 275 K CB 0.272 32.737 32.500 -0.060 0.000 0.889 275 K HN 0.262 nan 8.250 nan 0.000 0.484 276 G N 2.749 111.528 108.800 -0.035 0.000 2.225 276 G HA2 -0.332 3.637 3.960 0.014 0.000 0.254 276 G HA3 -0.332 3.637 3.960 0.014 0.000 0.254 276 G C 0.235 175.113 174.900 -0.037 0.000 0.988 276 G CA 0.153 45.234 45.100 -0.032 0.000 0.625 276 G HN 0.612 nan 8.290 nan 0.000 0.527 277 M N 1.819 121.385 119.600 -0.056 0.000 2.249 277 M HA 0.442 4.930 4.480 0.014 0.000 0.340 277 M C 0.583 176.834 176.300 -0.082 0.000 1.166 277 M CA 0.508 55.752 55.300 -0.093 0.000 1.115 277 M CB 0.316 32.815 32.600 -0.167 0.000 1.606 277 M HN 0.521 nan 8.290 nan 0.000 0.448 278 Q N 4.604 124.356 119.800 -0.081 0.000 2.423 278 Q HA 0.752 5.100 4.340 0.014 0.000 0.278 278 Q C -1.565 174.402 176.000 -0.055 0.000 1.097 278 Q CA -0.990 54.781 55.803 -0.053 0.000 0.809 278 Q CB 2.205 30.929 28.738 -0.024 0.000 1.391 278 Q HN 0.755 nan 8.270 nan 0.000 0.428 279 I N 1.703 122.252 120.570 -0.034 0.000 2.512 279 I HA 0.495 4.673 4.170 0.014 0.000 0.287 279 I C 0.567 176.681 176.117 -0.006 0.000 1.069 279 I CA -0.175 61.116 61.300 -0.015 0.000 1.056 279 I CB 1.613 39.612 38.000 -0.002 0.000 1.229 279 I HN 1.103 nan 8.210 nan 0.000 0.429 280 G N 4.721 113.520 108.800 -0.001 0.000 2.611 280 G HA2 -0.294 3.675 3.960 0.014 0.000 0.301 280 G HA3 -0.294 3.675 3.960 0.014 0.000 0.301 280 G C 0.819 175.719 174.900 0.001 0.000 1.233 280 G CA 0.326 45.425 45.100 -0.000 0.000 0.993 280 G HN 0.957 nan 8.290 nan 0.000 0.553 281 G N 0.558 109.359 108.800 0.003 0.000 3.233 281 G HA2 0.650 4.618 3.960 0.014 0.000 0.227 281 G HA3 0.650 4.618 3.960 0.014 0.000 0.227 281 G C 0.433 175.351 174.900 0.030 0.000 1.175 281 G CA 1.418 46.525 45.100 0.012 0.000 0.781 281 G HN 1.758 nan 8.290 nan 0.000 0.542 282 A N -0.350 122.485 122.820 0.025 0.000 2.340 282 A HA 0.951 5.279 4.320 0.014 0.000 0.331 282 A C -0.149 177.449 177.584 0.023 0.000 1.140 282 A CA 0.005 52.071 52.037 0.048 0.000 0.801 282 A CB 1.706 20.723 19.000 0.028 0.000 1.234 282 A HN 1.085 nan 8.150 nan 0.000 0.469 283 A N 0.575 123.418 122.820 0.038 0.000 2.594 283 A HA 0.667 4.995 4.320 0.014 0.000 0.291 283 A C -1.086 176.519 177.584 0.036 0.000 1.105 283 A CA -0.458 51.590 52.037 0.019 0.000 0.694 283 A CB 0.911 19.924 19.000 0.022 0.000 1.291 283 A HN 1.217 nan 8.150 nan 0.000 0.410 284 V N 2.213 122.142 119.914 0.024 0.000 2.432 284 V HA 0.199 4.327 4.120 0.014 0.000 0.271 284 V C 0.448 176.594 176.094 0.088 0.000 1.046 284 V CA -0.147 62.186 62.300 0.055 0.000 0.945 284 V CB 0.555 32.395 31.823 0.028 0.000 0.992 284 V HN 0.918 nan 8.190 nan 0.000 0.471 285 H N 5.097 124.172 119.070 0.009 0.000 3.034 285 H HA 0.097 4.663 4.556 0.017 0.000 0.324 285 H C 1.296 176.627 175.328 0.004 0.000 1.015 285 H CA 0.602 56.651 56.048 0.001 0.000 1.429 285 H CB 0.504 30.267 29.762 0.001 0.000 1.429 285 H HN 0.515 nan 8.280 nan 0.000 0.585 286 R N 2.803 123.063 120.500 -0.400 0.000 2.236 286 R HA -0.080 4.268 4.340 0.014 0.000 0.208 286 R C 0.914 176.997 176.300 -0.361 0.000 1.036 286 R CA 0.916 56.833 56.100 -0.306 0.000 1.001 286 R CB 0.315 30.496 30.300 -0.198 0.000 0.896 286 R HN 0.643 nan 8.270 nan 0.000 0.464 287 Q N -0.676 118.712 119.800 -0.687 0.000 2.356 287 Q HA 0.150 4.498 4.340 0.014 0.000 0.205 287 Q C -0.198 175.753 176.000 -0.082 0.000 0.901 287 Q CA 0.437 56.051 55.803 -0.314 0.000 0.938 287 Q CB 0.993 29.598 28.738 -0.223 0.000 1.081 287 Q HN -0.082 nan 8.270 nan 0.000 0.517 288 Q N -1.277 118.516 119.800 -0.012 0.000 2.795 288 Q HA 0.345 4.694 4.340 0.014 0.000 0.220 288 Q C -0.616 175.477 176.000 0.154 0.000 0.795 288 Q CA 0.056 55.942 55.803 0.138 0.000 0.875 288 Q CB 0.977 29.850 28.738 0.225 0.000 1.467 288 Q HN 0.169 nan 8.270 nan 0.000 0.449 289 A N 2.732 125.611 122.820 0.098 0.000 2.131 289 A HA -0.148 4.181 4.320 0.014 0.000 0.220 289 A C 1.495 179.182 177.584 0.173 0.000 1.158 289 A CA 1.071 53.170 52.037 0.103 0.000 0.665 289 A CB -0.021 19.011 19.000 0.053 0.000 0.795 289 A HN 0.552 nan 8.150 nan 0.000 0.460 290 L N -0.480 120.861 121.223 0.197 0.000 2.275 290 L HA 0.036 4.385 4.340 0.014 0.000 0.215 290 L C 0.626 177.656 176.870 0.267 0.000 1.119 290 L CA 1.043 56.042 54.840 0.264 0.000 0.790 290 L CB -0.187 42.005 42.059 0.223 0.000 0.919 290 L HN 0.136 nan 8.230 nan 0.000 0.443 291 V N 1.387 121.425 119.914 0.206 0.000 2.432 291 V HA 0.202 4.330 4.120 0.014 0.000 0.275 291 V C 0.234 176.412 176.094 0.140 0.000 1.043 291 V CA -0.683 61.710 62.300 0.154 0.000 0.925 291 V CB 1.235 33.085 31.823 0.044 0.000 0.985 291 V HN -0.014 nan 8.190 nan 0.000 0.466 292 L N 6.480 127.785 121.223 0.136 0.000 2.307 292 L HA 0.643 4.991 4.340 0.014 0.000 0.282 292 L C -0.081 176.819 176.870 0.051 0.000 1.051 292 L CA -0.345 54.546 54.840 0.086 0.000 0.804 292 L CB 1.386 43.393 42.059 -0.086 0.000 1.197 292 L HN 0.660 nan 8.230 nan 0.000 0.431 293 I N -0.418 120.171 120.570 0.031 0.000 2.846 293 I HA 0.492 4.670 4.170 0.014 0.000 0.307 293 I C -0.414 175.757 176.117 0.090 0.000 1.053 293 I CA -0.840 60.407 61.300 -0.090 0.000 1.050 293 I CB 2.072 40.013 38.000 -0.098 0.000 1.239 293 I HN 0.437 nan 8.210 nan 0.000 0.439 294 N N 3.257 121.983 118.700 0.043 0.000 2.521 294 N HA 0.111 4.859 4.740 0.014 0.000 0.236 294 N C 0.267 175.807 175.510 0.051 0.000 1.067 294 N CA 0.267 53.411 53.050 0.156 0.000 0.939 294 N CB 0.803 39.401 38.487 0.185 0.000 1.201 294 N HN 0.859 nan 8.380 nan 0.000 0.511 295 E N 1.592 121.822 120.200 0.051 0.000 2.086 295 E HA -0.054 4.304 4.350 0.014 0.000 0.190 295 E C -0.681 175.930 176.600 0.019 0.000 0.975 295 E CA 0.650 57.066 56.400 0.026 0.000 0.813 295 E CB 0.347 30.063 29.700 0.027 0.000 0.768 295 E HN 0.464 nan 8.360 nan 0.000 0.457 296 D N -0.143 120.270 120.400 0.022 0.000 2.323 296 D HA 0.093 4.741 4.640 0.014 0.000 0.242 296 D C -1.333 174.973 176.300 0.011 0.000 1.347 296 D CA -0.304 53.703 54.000 0.012 0.000 0.988 296 D CB -0.130 40.675 40.800 0.007 0.000 1.314 296 D HN 0.065 nan 8.370 nan 0.000 0.564 297 N N 1.465 120.171 118.700 0.010 0.000 2.699 297 N HA -0.199 4.549 4.740 0.014 0.000 0.256 297 N C -0.197 175.313 175.510 -0.000 0.000 0.993 297 N CA 0.951 54.002 53.050 0.002 0.000 0.759 297 N CB -0.623 37.859 38.487 -0.007 0.000 0.906 297 N HN 0.515 nan 8.380 nan 0.000 0.541 298 A N 0.666 123.498 122.820 0.019 0.000 2.511 298 A HA 0.196 4.525 4.320 0.014 0.000 0.242 298 A C 0.800 178.362 177.584 -0.037 0.000 1.069 298 A CA 0.301 52.343 52.037 0.008 0.000 0.763 298 A CB 0.634 19.668 19.000 0.057 0.000 1.001 298 A HN 0.150 nan 8.150 nan 0.000 0.498 299 K N 1.544 121.912 120.400 -0.054 0.000 2.098 299 K HA 0.276 4.604 4.320 0.014 0.000 0.258 299 K C 1.537 178.074 176.600 -0.104 0.000 0.973 299 K CA 0.239 56.477 56.287 -0.082 0.000 0.898 299 K CB 1.333 33.809 32.500 -0.041 0.000 1.057 299 K HN 0.813 nan 8.250 nan 0.000 0.447 300 S N 0.769 116.403 115.700 -0.110 0.000 2.383 300 S HA -0.195 4.283 4.470 0.014 0.000 0.229 300 S C 1.349 175.892 174.600 -0.096 0.000 1.030 300 S CA 1.360 59.489 58.200 -0.119 0.000 1.002 300 S CB -0.235 62.984 63.200 0.033 0.000 0.829 300 S HN 0.687 nan 8.310 nan 0.000 0.467 301 E N 2.031 122.216 120.200 -0.025 0.000 2.153 301 E HA -0.206 4.152 4.350 0.014 0.000 0.194 301 E C 0.967 177.552 176.600 -0.025 0.000 0.988 301 E CA 1.386 57.779 56.400 -0.012 0.000 0.811 301 E CB -0.660 29.048 29.700 0.014 0.000 0.746 301 E HN 0.471 nan 8.360 nan 0.000 0.466 302 D N 1.335 121.710 120.400 -0.041 0.000 2.117 302 D HA -0.087 4.561 4.640 0.014 0.000 0.198 302 D C 2.266 178.527 176.300 -0.064 0.000 0.982 302 D CA 1.191 55.170 54.000 -0.035 0.000 0.828 302 D CB -0.181 40.600 40.800 -0.033 0.000 0.967 302 D HN 0.107 nan 8.370 nan 0.000 0.464 303 V N 0.694 120.525 119.914 -0.138 0.000 2.358 303 V HA -0.185 3.943 4.120 0.014 0.000 0.246 303 V C 2.659 178.650 176.094 -0.172 0.000 1.047 303 V CA 0.959 63.120 62.300 -0.233 0.000 1.035 303 V CB -0.481 31.065 31.823 -0.462 0.000 0.658 303 V HN 0.050 nan 8.190 nan 0.000 0.452 304 V N -0.279 119.580 119.914 -0.092 0.000 2.295 304 V HA -0.327 3.801 4.120 0.014 0.000 0.246 304 V C 2.487 178.663 176.094 0.136 0.000 1.049 304 V CA 2.138 64.473 62.300 0.059 0.000 1.024 304 V CB -0.728 31.131 31.823 0.059 0.000 0.648 304 V HN 0.585 nan 8.190 nan 0.000 0.447 305 Q N -0.849 119.003 119.800 0.086 0.000 2.084 305 Q HA -0.207 4.141 4.340 0.014 0.000 0.202 305 Q C 2.275 178.394 176.000 0.199 0.000 0.978 305 Q CA 1.602 57.490 55.803 0.141 0.000 0.844 305 Q CB -0.327 28.462 28.738 0.085 0.000 0.898 305 Q HN 0.499 nan 8.270 nan 0.000 0.426 306 L N 0.748 122.025 121.223 0.090 0.000 2.046 306 L HA -0.126 4.223 4.340 0.014 0.000 0.208 306 L C 2.136 179.080 176.870 0.124 0.000 1.077 306 L CA 2.082 56.959 54.840 0.061 0.000 0.747 306 L CB -0.819 41.215 42.059 -0.042 0.000 0.896 306 L HN 0.132 nan 8.230 nan 0.000 0.432 307 A N -1.507 121.368 122.820 0.093 0.000 1.930 307 A HA -0.283 4.045 4.320 0.014 0.000 0.217 307 A C 2.255 180.098 177.584 0.432 0.000 1.175 307 A CA 1.674 53.869 52.037 0.263 0.000 0.627 307 A CB -0.990 18.124 19.000 0.190 0.000 0.815 307 A HN 0.743 nan 8.150 nan 0.000 0.443 308 H N -1.263 117.971 119.070 0.274 0.000 2.293 308 H HA -0.211 4.352 4.556 0.013 0.000 0.300 308 H C 1.925 177.385 175.328 0.220 0.000 1.082 308 H CA 2.325 58.521 56.048 0.247 0.000 1.308 308 H CB -0.542 29.336 29.762 0.193 0.000 1.375 308 H HN 0.728 nan 8.280 nan 0.000 0.495 309 H N -0.632 118.487 119.070 0.083 0.000 2.290 309 H HA -0.141 4.424 4.556 0.014 0.000 0.298 309 H C 2.276 177.570 175.328 -0.057 0.000 1.087 309 H CA 2.336 58.379 56.048 -0.009 0.000 1.291 309 H CB -0.229 29.575 29.762 0.069 0.000 1.369 309 H HN 0.238 nan 8.280 nan 0.000 0.492 310 V N 0.896 120.968 119.914 0.263 0.000 2.255 310 V HA -0.311 3.817 4.120 0.014 0.000 0.247 310 V C 2.642 178.689 176.094 -0.077 0.000 1.051 310 V CA 2.347 64.724 62.300 0.129 0.000 1.018 310 V CB -0.679 31.249 31.823 0.176 0.000 0.641 310 V HN 0.450 nan 8.190 nan 0.000 0.445 311 R N -0.595 119.850 120.500 -0.092 0.000 2.081 311 R HA -0.194 4.154 4.340 0.014 0.000 0.235 311 R C 2.442 178.605 176.300 -0.228 0.000 1.131 311 R CA 1.598 57.576 56.100 -0.203 0.000 0.960 311 R CB -0.212 30.097 30.300 0.015 0.000 0.856 311 R HN 0.477 nan 8.270 nan 0.000 0.436 312 Q N 0.512 120.186 119.800 -0.210 0.000 2.050 312 Q HA -0.142 4.206 4.340 0.014 0.000 0.202 312 Q C 1.988 177.824 176.000 -0.273 0.000 0.980 312 Q CA 1.291 56.964 55.803 -0.217 0.000 0.840 312 Q CB -0.103 28.450 28.738 -0.307 0.000 0.898 312 Q HN 0.217 nan 8.270 nan 0.000 0.424 313 K N 0.187 120.445 120.400 -0.237 0.000 2.057 313 K HA -0.061 4.267 4.320 0.014 0.000 0.207 313 K C 2.213 178.677 176.600 -0.226 0.000 1.049 313 K CA 0.722 56.891 56.287 -0.197 0.000 0.931 313 K CB -0.625 31.823 32.500 -0.086 0.000 0.714 313 K HN 0.073 nan 8.250 nan 0.000 0.440 314 V N 0.615 120.388 119.914 -0.236 0.000 2.427 314 V HA -0.153 3.975 4.120 0.014 0.000 0.248 314 V C 2.419 178.282 176.094 -0.385 0.000 1.051 314 V CA 2.084 64.272 62.300 -0.187 0.000 1.048 314 V CB -0.927 30.771 31.823 -0.208 0.000 0.666 314 V HN 0.406 nan 8.190 nan 0.000 0.456 315 G N -0.405 107.919 108.800 -0.793 0.000 2.418 315 G HA2 -0.195 3.773 3.960 0.014 0.000 0.217 315 G HA3 -0.195 3.773 3.960 0.014 0.000 0.217 315 G C 1.469 175.915 174.900 -0.756 0.000 1.158 315 G CA 0.554 44.696 45.100 -1.598 0.000 0.771 315 G HN 0.468 nan 8.290 nan 0.000 0.545 316 E N 0.310 120.265 120.200 -0.409 0.000 2.150 316 E HA -0.067 4.291 4.350 0.014 0.000 0.193 316 E C 2.237 178.732 176.600 -0.174 0.000 0.985 316 E CA 0.874 57.181 56.400 -0.156 0.000 0.814 316 E CB -0.100 29.538 29.700 -0.103 0.000 0.752 316 E HN 0.562 nan 8.360 nan 0.000 0.466 317 K N -0.509 119.717 120.400 -0.290 0.000 2.067 317 K HA -0.010 4.318 4.320 0.014 0.000 0.203 317 K C 1.287 177.598 176.600 -0.483 0.000 1.048 317 K CA 0.739 56.756 56.287 -0.451 0.000 0.954 317 K CB 0.084 32.125 32.500 -0.766 0.000 0.737 317 K HN -0.010 nan 8.250 nan 0.000 0.444 318 F N 0.381 120.223 119.950 -0.179 0.000 2.678 318 F HA 0.254 4.790 4.527 0.014 0.000 0.305 318 F C 0.280 176.029 175.800 -0.084 0.000 1.090 318 F CA -0.405 57.519 58.000 -0.127 0.000 1.272 318 F CB 0.093 38.954 39.000 -0.232 0.000 1.060 318 F HN 0.078 nan 8.300 nan 0.000 0.576 319 N N 0.965 119.663 118.700 -0.004 0.000 2.735 319 N HA -0.182 4.567 4.740 0.014 0.000 0.248 319 N C -1.279 174.234 175.510 0.004 0.000 1.083 319 N CA 0.362 53.448 53.050 0.060 0.000 0.703 319 N CB -1.135 37.478 38.487 0.211 0.000 1.005 319 N HN 0.014 nan 8.380 nan 0.000 0.550 320 V N 0.766 120.509 119.914 -0.285 0.000 2.487 320 V HA 0.484 4.612 4.120 0.014 0.000 0.298 320 V C -0.212 175.558 176.094 -0.539 0.000 1.028 320 V CA -0.603 61.580 62.300 -0.197 0.000 0.860 320 V CB 1.045 32.801 31.823 -0.111 0.000 0.991 320 V HN 0.242 nan 8.190 nan 0.000 0.427 321 W N 5.470 126.778 121.300 0.013 0.000 2.278 321 W HA 0.641 5.309 4.660 0.013 0.000 0.317 321 W C -0.143 176.369 176.519 -0.011 0.000 1.030 321 W CA -0.553 56.788 57.345 -0.005 0.000 1.334 321 W CB 0.860 30.328 29.460 0.014 0.000 1.215 321 W HN 0.352 nan 8.180 nan 0.000 0.405 322 L N 3.665 124.889 121.223 0.002 0.000 2.426 322 L HA 0.201 4.550 4.340 0.014 0.000 0.271 322 L C 0.546 177.535 176.870 0.199 0.000 1.169 322 L CA 0.016 54.843 54.840 -0.022 0.000 0.836 322 L CB 0.407 42.175 42.059 -0.486 0.000 1.112 322 L HN 0.369 nan 8.230 nan 0.000 0.465 323 E N 3.720 124.087 120.200 0.279 0.000 2.158 323 E HA 0.345 4.703 4.350 0.014 0.000 0.271 323 E C -2.410 174.381 176.600 0.319 0.000 0.911 323 E CA -2.098 54.459 56.400 0.262 0.000 0.767 323 E CB 1.599 31.381 29.700 0.138 0.000 1.120 323 E HN 0.310 nan 8.360 nan 0.000 0.405 324 P HA -0.056 nan 4.420 nan 0.000 0.269 324 P C 0.120 177.293 177.300 -0.211 0.000 1.209 324 P CA 0.253 63.262 63.100 -0.151 0.000 0.776 324 P CB 0.707 32.163 31.700 -0.406 0.000 0.876 325 E N 1.553 121.580 120.200 -0.288 0.000 2.431 325 E HA 0.059 4.417 4.350 0.014 0.000 0.200 325 E C -0.182 176.251 176.600 -0.278 0.000 0.995 325 E CA 0.190 56.449 56.400 -0.235 0.000 0.915 325 E CB 0.407 29.998 29.700 -0.181 0.000 0.930 325 E HN 0.134 nan 8.360 nan 0.000 0.496 326 V N 3.112 122.775 119.914 -0.418 0.000 2.649 326 V HA 0.152 4.280 4.120 0.014 0.000 0.292 326 V C 0.263 176.284 176.094 -0.121 0.000 1.055 326 V CA -0.370 61.743 62.300 -0.312 0.000 1.023 326 V CB 1.217 32.714 31.823 -0.544 0.000 0.992 326 V HN 0.168 nan 8.190 nan 0.000 0.480 327 R N 3.752 124.215 120.500 -0.060 0.000 2.267 327 R HA 0.324 4.672 4.340 0.014 0.000 0.319 327 R C -0.948 175.429 176.300 0.129 0.000 1.067 327 R CA -0.295 55.799 56.100 -0.010 0.000 0.936 327 R CB 0.031 30.286 30.300 -0.076 0.000 1.006 327 R HN 0.389 nan 8.270 nan 0.000 0.452 328 F N 3.707 123.568 119.950 -0.148 0.000 2.404 328 F HA 0.279 4.815 4.527 0.014 0.000 0.358 328 F C 0.617 176.360 175.800 -0.096 0.000 1.120 328 F CA -1.180 56.755 58.000 -0.108 0.000 1.144 328 F CB 0.702 39.678 39.000 -0.040 0.000 1.133 328 F HN 0.192 nan 8.300 nan 0.000 0.495 329 I N 3.969 124.523 120.570 -0.026 0.000 2.307 329 I HA 0.319 4.497 4.170 0.014 0.000 0.289 329 I C 0.779 176.972 176.117 0.127 0.000 1.021 329 I CA -0.443 60.851 61.300 -0.009 0.000 1.224 329 I CB 0.466 38.313 38.000 -0.255 0.000 1.376 329 I HN 0.532 nan 8.210 nan 0.000 0.470 330 G N 3.849 112.749 108.800 0.167 0.000 2.543 330 G HA2 0.436 4.405 3.960 0.014 0.000 0.290 330 G HA3 0.436 4.405 3.960 0.014 0.000 0.290 330 G C 0.985 176.020 174.900 0.226 0.000 1.310 330 G CA 0.111 45.306 45.100 0.158 0.000 1.025 330 G HN 0.656 nan 8.290 nan 0.000 0.502 331 A N -0.595 122.302 122.820 0.128 0.000 1.917 331 A HA -0.032 4.296 4.320 0.014 0.000 0.219 331 A C 2.220 179.798 177.584 -0.010 0.000 1.182 331 A CA 2.459 54.539 52.037 0.072 0.000 0.633 331 A CB -0.380 18.614 19.000 -0.009 0.000 0.819 331 A HN 0.543 nan 8.150 nan 0.000 0.448 332 S N -1.607 114.114 115.700 0.035 0.000 2.568 332 S HA 0.512 4.990 4.470 0.014 0.000 0.232 332 S C 0.504 175.199 174.600 0.158 0.000 0.975 332 S CA 0.378 58.573 58.200 -0.009 0.000 0.949 332 S CB 0.352 63.542 63.200 -0.016 0.000 0.829 332 S HN 1.431 nan 8.310 nan 0.000 0.479 333 G N 1.371 110.359 108.800 0.313 0.000 2.357 333 G HA2 0.088 4.056 3.960 0.014 0.000 0.289 333 G HA3 0.088 4.056 3.960 0.014 0.000 0.289 333 G C -1.504 173.509 174.900 0.189 0.000 1.302 333 G CA -1.058 44.222 45.100 0.300 0.000 0.936 333 G HN 0.154 nan 8.290 nan 0.000 0.513 334 E N -0.576 119.701 120.200 0.127 0.000 2.414 334 E HA 0.411 4.769 4.350 0.014 0.000 0.263 334 E C 0.731 177.385 176.600 0.090 0.000 1.000 334 E CA -0.040 56.412 56.400 0.087 0.000 0.914 334 E CB 0.803 30.531 29.700 0.047 0.000 0.948 334 E HN 1.068 nan 8.360 nan 0.000 0.444 335 V N 0.933 120.909 119.914 0.104 0.000 3.103 335 V HA 0.472 4.600 4.120 0.014 0.000 0.318 335 V C -0.006 176.120 176.094 0.054 0.000 1.114 335 V CA -1.082 61.274 62.300 0.093 0.000 1.020 335 V CB 1.606 33.505 31.823 0.126 0.000 1.085 335 V HN 0.612 nan 8.190 nan 0.000 0.446 336 S N 0.741 116.456 115.700 0.025 0.000 2.488 336 S HA 0.481 4.959 4.470 0.014 0.000 0.278 336 S C 1.231 175.753 174.600 -0.131 0.000 1.259 336 S CA 0.104 58.280 58.200 -0.040 0.000 1.061 336 S CB 0.603 63.794 63.200 -0.015 0.000 0.910 336 S HN 1.504 nan 8.310 nan 0.000 0.491 337 A N 5.517 128.119 122.820 -0.364 0.000 1.873 337 A HA 0.010 4.338 4.320 0.014 0.000 0.215 337 A C 2.143 179.440 177.584 -0.478 0.000 1.186 337 A CA 1.566 53.020 52.037 -0.972 0.000 0.616 337 A CB -1.010 17.216 19.000 -1.291 0.000 0.823 337 A HN 0.772 nan 8.150 nan 0.000 0.442 338 V N 0.357 120.145 119.914 -0.210 0.000 2.287 338 V HA -0.258 3.870 4.120 0.014 0.000 0.248 338 V C 2.651 178.768 176.094 0.039 0.000 1.053 338 V CA 2.257 64.548 62.300 -0.015 0.000 1.027 338 V CB -0.718 31.123 31.823 0.030 0.000 0.646 338 V HN 0.630 nan 8.190 nan 0.000 0.447 339 E N 0.274 120.481 120.200 0.012 0.000 2.085 339 E HA -0.220 4.138 4.350 0.014 0.000 0.194 339 E C 2.269 178.925 176.600 0.093 0.000 0.994 339 E CA 2.062 58.490 56.400 0.048 0.000 0.801 339 E CB -0.226 29.493 29.700 0.032 0.000 0.743 339 E HN 0.647 nan 8.360 nan 0.000 0.453 340 T N 1.431 116.051 114.554 0.110 0.000 2.867 340 T HA -0.107 4.252 4.350 0.014 0.000 0.268 340 T C 1.866 176.725 174.700 0.265 0.000 1.057 340 T CA 1.376 63.607 62.100 0.219 0.000 1.136 340 T CB -0.215 68.910 68.868 0.428 0.000 0.874 340 T HN 0.427 nan 8.240 nan 0.000 0.466 341 I N -0.957 119.784 120.570 0.285 0.000 3.861 341 I HA 0.356 4.534 4.170 0.014 0.000 0.329 341 I C 0.427 176.802 176.117 0.430 0.000 1.321 341 I CA -0.448 61.080 61.300 0.380 0.000 1.126 341 I CB 0.047 38.327 38.000 0.467 0.000 1.018 341 I HN -0.101 nan 8.210 nan 0.000 0.407 342 S N 0.000 115.881 115.700 0.301 0.000 2.498 342 S HA 0.000 4.478 4.470 0.014 0.000 0.327 342 S CA 0.000 58.375 58.200 0.292 0.000 1.107 342 S CB 0.000 63.291 63.200 0.152 0.000 0.593 342 S HN 0.000 nan 8.310 nan 0.000 0.517