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 2h6j_1_H DATA FIRST_RESID -44 DATA SEQUENCE NLSSFTDYLR GHAPELLXXX XXXXXXXXXX XXXXXXXXDL APHGXTTIVA DATA SEQUENCE LTYKGGVLLA GDRRATQGNL IASRDVEKVY VTDEYSAAGI AGTAGIAIEL DATA SEQUENCE VRLFAVELEH YEKIEGVPLT FDGKANRLAS MVRGNLGAAM QGLAVVPLLV DATA SEQUENCE GYDLDADDES RAGRIVSYDV VGGRYEERAG YHAVGSGSLA AKSALKKIYS DATA SEQUENCE PDSDEETALR AAIESLYDAA DDDSATGGPD LTRGIYPTAV TITQAGAVHV DATA SEQUENCE SEETTSELAR RIVA 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 -44 N HA 0.000 nan 4.740 nan 0.000 0.220 -44 N C 0.000 175.572 175.510 0.104 0.000 1.280 -44 N CA 0.000 53.127 53.050 0.129 0.000 0.885 -44 N CB 0.000 38.568 38.487 0.134 0.000 1.341 -43 L N -1.878 119.418 121.223 0.121 0.000 3.914 -43 L HA 0.752 5.092 4.340 0.000 0.000 0.382 -43 L C 1.466 178.441 176.870 0.176 0.000 1.274 -43 L CA 0.975 55.887 54.840 0.121 0.000 1.211 -43 L CB -0.979 41.146 42.059 0.110 0.000 1.447 -43 L HN 0.890 nan 8.230 nan 0.000 0.610 -42 S N -0.622 115.182 115.700 0.175 0.000 3.261 -42 S HA -0.147 4.323 4.470 0.000 0.000 0.287 -42 S C 0.687 175.508 174.600 0.369 0.000 1.281 -42 S CA 1.232 59.569 58.200 0.229 0.000 1.053 -42 S CB -1.633 61.582 63.200 0.025 0.000 1.251 -42 S HN 2.017 nan 8.310 nan 0.000 0.659 -41 S N 0.338 116.192 115.700 0.256 0.000 2.411 -41 S HA 0.521 4.991 4.470 0.000 0.000 0.294 -41 S C 0.718 175.374 174.600 0.093 0.000 1.115 -41 S CA -0.602 57.716 58.200 0.197 0.000 1.071 -41 S CB 0.089 63.369 63.200 0.132 0.000 0.967 -41 S HN 0.338 nan 8.310 nan 0.000 0.488 -40 F N 4.969 124.830 119.950 -0.150 0.000 2.126 -40 F HA -0.084 4.443 4.527 0.000 0.000 0.299 -40 F C 2.216 177.992 175.800 -0.039 0.000 1.096 -40 F CA 2.186 59.981 58.000 -0.341 0.000 1.255 -40 F CB -0.922 37.865 39.000 -0.356 0.000 0.997 -40 F HN 0.605 nan 8.300 nan 0.000 0.479 -39 T N -0.156 114.371 114.554 -0.046 0.000 2.580 -39 T HA -0.306 4.044 4.350 0.000 0.000 0.265 -39 T C 1.538 176.161 174.700 -0.128 0.000 1.063 -39 T CA 2.074 64.117 62.100 -0.096 0.000 1.170 -39 T CB -0.680 68.204 68.868 0.028 0.000 0.863 -39 T HN 0.379 nan 8.240 nan 0.000 0.418 -38 D N -0.574 119.803 120.400 -0.040 0.000 2.271 -38 D HA -0.139 4.501 4.640 0.000 0.000 0.207 -38 D C 1.641 177.932 176.300 -0.015 0.000 0.983 -38 D CA 0.735 54.723 54.000 -0.021 0.000 0.878 -38 D CB -0.157 40.663 40.800 0.033 0.000 0.920 -38 D HN 0.550 nan 8.370 nan 0.000 0.479 -37 Y N 0.399 120.604 120.300 -0.159 0.000 2.220 -37 Y HA -0.011 4.539 4.550 0.000 0.000 0.291 -37 Y C 1.785 177.622 175.900 -0.105 0.000 1.129 -37 Y CA 1.231 59.280 58.100 -0.084 0.000 1.161 -37 Y CB -0.310 38.023 38.460 -0.212 0.000 0.997 -37 Y HN -0.017 nan 8.280 nan 0.000 0.522 -36 L N 0.261 121.267 121.223 -0.361 0.000 1.994 -36 L HA -0.250 4.090 4.340 0.000 0.000 0.208 -36 L C 3.007 179.703 176.870 -0.290 0.000 1.071 -36 L CA 1.894 56.512 54.840 -0.371 0.000 0.745 -36 L CB -1.368 40.510 42.059 -0.302 0.000 0.892 -36 L HN 0.223 nan 8.230 nan 0.000 0.431 -35 R N 0.596 120.968 120.500 -0.213 0.000 2.196 -35 R HA -0.232 4.108 4.340 0.000 0.000 0.259 -35 R C 2.042 178.211 176.300 -0.219 0.000 1.154 -35 R CA 2.264 58.262 56.100 -0.169 0.000 0.976 -35 R CB -2.261 27.966 30.300 -0.121 0.000 0.888 -35 R HN 0.619 nan 8.270 nan 0.000 0.453 -34 G N -3.169 105.439 108.800 -0.319 0.000 3.062 -34 G HA2 0.173 4.133 3.960 0.000 0.000 0.228 -34 G HA3 0.173 4.133 3.960 0.000 0.000 0.228 -34 G C 0.972 175.426 174.900 -0.743 0.000 1.094 -34 G CA 0.469 45.292 45.100 -0.462 0.000 0.782 -34 G HN 0.668 nan 8.290 nan 0.000 0.541 -33 H N -0.448 118.367 119.070 -0.426 0.000 3.241 -33 H HA 0.469 5.025 4.556 0.000 0.000 0.260 -33 H C 0.702 175.824 175.328 -0.343 0.000 1.084 -33 H CA 0.652 56.425 56.048 -0.459 0.000 1.203 -33 H CB 1.660 30.907 29.762 -0.860 0.000 1.524 -33 H HN 0.280 nan 8.280 nan 0.000 0.521 -32 A N 1.220 123.896 122.820 -0.239 0.000 3.208 -32 A HA 0.320 4.640 4.320 0.000 0.000 0.252 -32 A C -2.323 175.181 177.584 -0.133 0.000 1.225 -32 A CA -0.653 51.299 52.037 -0.141 0.000 0.980 -32 A CB 0.194 19.135 19.000 -0.098 0.000 1.414 -32 A HN -0.111 nan 8.150 nan 0.000 0.721 -31 P HA -0.037 nan 4.420 nan 0.000 0.221 -31 P C 1.397 178.655 177.300 -0.070 0.000 1.145 -31 P CA 1.992 65.029 63.100 -0.105 0.000 0.795 -31 P CB 0.241 31.881 31.700 -0.101 0.000 0.775 -30 E N -0.196 119.971 120.200 -0.055 0.000 2.495 -30 E HA -0.050 4.300 4.350 0.000 0.000 0.204 -30 E C 1.145 177.731 176.600 -0.024 0.000 1.163 -30 E CA 0.633 57.013 56.400 -0.034 0.000 0.922 -30 E CB -1.691 27.995 29.700 -0.023 0.000 0.918 -30 E HN 0.304 nan 8.360 nan 0.000 0.537 -29 L N -1.422 119.782 121.223 -0.032 0.000 3.229 -29 L HA 0.458 4.798 4.340 0.000 0.000 0.286 -29 L C 0.702 177.563 176.870 -0.016 0.000 1.239 -29 L CA -0.020 54.812 54.840 -0.014 0.000 1.035 -29 L CB 0.631 42.686 42.059 -0.006 0.000 1.408 -29 L HN 0.452 nan 8.230 nan 0.000 0.593 -5 L N -1.026 120.198 121.223 0.002 0.000 2.418 -5 L HA 0.839 5.179 4.340 0.000 0.000 0.218 -5 L C 1.497 178.369 176.870 0.003 0.000 1.125 -5 L CA 1.802 56.643 54.840 0.002 0.000 0.835 -5 L CB -0.682 41.378 42.059 0.002 0.000 0.953 -5 L HN 1.804 nan 8.230 nan 0.000 0.454 -4 A N -2.238 120.585 122.820 0.004 0.000 2.488 -4 A HA 0.670 4.990 4.320 0.000 0.000 0.295 -4 A C -1.478 176.110 177.584 0.007 0.000 1.045 -4 A CA -0.451 51.590 52.037 0.005 0.000 0.703 -4 A CB -0.164 18.839 19.000 0.005 0.000 1.271 -4 A HN 1.098 nan 8.150 nan 0.000 0.400 -3 P HA 0.339 nan 4.420 nan 0.000 0.207 -3 P C 0.490 177.797 177.300 0.012 0.000 0.945 -3 P CA 2.004 65.109 63.100 0.010 0.000 1.033 -3 P CB -1.359 30.349 31.700 0.012 0.000 1.023 -2 H N 0.855 119.931 119.070 0.010 0.000 2.355 -2 H HA 0.625 5.181 4.556 0.000 0.000 0.367 -2 H C 1.198 176.535 175.328 0.014 0.000 1.912 -2 H CA 0.207 56.262 56.048 0.011 0.000 1.424 -2 H CB 0.130 29.897 29.762 0.007 0.000 1.612 -2 H HN 0.891 nan 8.280 nan 0.000 0.557 2 T N 0.977 115.536 114.554 0.008 0.000 2.889 2 T HA 0.740 5.090 4.350 0.000 0.000 0.291 2 T C 0.362 175.078 174.700 0.027 0.000 0.995 2 T CA 0.576 62.685 62.100 0.014 0.000 1.092 2 T CB 0.629 69.499 68.868 0.004 0.000 0.954 2 T HN 1.656 nan 8.240 nan 0.000 0.506 3 I N 1.774 122.368 120.570 0.041 0.000 2.569 3 I HA 0.790 4.960 4.170 0.000 0.000 0.290 3 I C -0.417 175.744 176.117 0.073 0.000 1.088 3 I CA -1.169 60.168 61.300 0.060 0.000 1.047 3 I CB 1.358 39.405 38.000 0.078 0.000 1.237 3 I HN 0.650 nan 8.210 nan 0.000 0.421 4 V N 3.122 123.087 119.914 0.085 0.000 2.667 4 V HA 0.986 5.106 4.120 0.000 0.000 0.308 4 V C 0.479 176.657 176.094 0.140 0.000 1.048 4 V CA -0.777 61.588 62.300 0.108 0.000 0.928 4 V CB 1.290 33.173 31.823 0.100 0.000 1.004 4 V HN 1.946 nan 8.190 nan 0.000 0.444 5 A N 2.587 125.514 122.820 0.178 0.000 2.359 5 A HA 0.987 5.307 4.320 0.000 0.000 0.303 5 A C -0.668 177.054 177.584 0.230 0.000 1.066 5 A CA -0.307 51.847 52.037 0.195 0.000 0.730 5 A CB 1.455 20.576 19.000 0.203 0.000 1.211 5 A HN 2.003 nan 8.150 nan 0.000 0.439 6 L N 0.764 122.117 121.223 0.217 0.000 2.388 6 L HA 0.993 5.333 4.340 0.000 0.000 0.264 6 L C 0.140 177.146 176.870 0.227 0.000 0.998 6 L CA -0.664 54.323 54.840 0.245 0.000 0.817 6 L CB 1.157 43.352 42.059 0.228 0.000 1.338 6 L HN 0.789 nan 8.230 nan 0.000 0.414 7 T N 1.193 115.869 114.554 0.203 0.000 2.945 7 T HA 0.911 5.261 4.350 0.000 0.000 0.286 7 T C -0.778 174.043 174.700 0.202 0.000 1.025 7 T CA 0.395 62.551 62.100 0.094 0.000 1.039 7 T CB 1.239 70.146 68.868 0.064 0.000 1.068 7 T HN 1.468 nan 8.240 nan 0.000 0.497 8 Y N -2.079 118.261 120.300 0.067 0.000 2.895 8 Y HA 0.600 5.150 4.550 0.000 0.000 0.339 8 Y C 1.128 177.063 175.900 0.058 0.000 1.363 8 Y CA -0.744 57.390 58.100 0.056 0.000 1.085 8 Y CB -0.257 38.231 38.460 0.047 0.000 1.500 8 Y HN 0.484 nan 8.280 nan 0.000 0.442 9 K N 0.955 121.565 120.400 0.350 0.000 2.000 9 K HA -0.030 4.290 4.320 0.000 0.000 0.218 9 K C 1.795 178.507 176.600 0.186 0.000 1.053 9 K CA 2.635 59.054 56.287 0.219 0.000 0.946 9 K CB -1.832 30.784 32.500 0.195 0.000 0.723 9 K HN 1.124 nan 8.250 nan 0.000 0.446 10 G N -0.378 108.623 108.800 0.336 0.000 2.666 10 G HA2 0.264 4.224 3.960 0.000 0.000 0.215 10 G HA3 0.264 4.224 3.960 0.000 0.000 0.215 10 G C 1.340 176.224 174.900 -0.027 0.000 1.294 10 G CA 1.737 46.955 45.100 0.197 0.000 0.811 10 G HN 1.037 nan 8.290 nan 0.000 0.594 11 G N -1.619 106.892 108.800 -0.482 0.000 3.418 11 G HA2 0.568 4.528 3.960 0.000 0.000 0.179 11 G HA3 0.568 4.528 3.960 0.000 0.000 0.179 11 G C -0.889 173.461 174.900 -0.916 0.000 1.212 11 G CA 0.659 45.508 45.100 -0.418 0.000 0.935 11 G HN 1.259 nan 8.290 nan 0.000 0.716 12 V N -1.187 118.411 119.914 -0.527 0.000 3.206 12 V HA 0.900 5.020 4.120 0.000 0.000 0.305 12 V C -0.691 175.437 176.094 0.058 0.000 1.257 12 V CA -0.668 61.475 62.300 -0.262 0.000 1.057 12 V CB 1.380 33.151 31.823 -0.087 0.000 1.075 12 V HN 1.490 nan 8.190 nan 0.000 0.443 13 L N -0.154 121.178 121.223 0.182 0.000 2.630 13 L HA 0.883 5.223 4.340 0.000 0.000 0.258 13 L C -2.087 174.879 176.870 0.161 0.000 1.072 13 L CA -0.956 54.001 54.840 0.196 0.000 0.885 13 L CB 2.381 44.593 42.059 0.255 0.000 1.502 13 L HN 0.702 nan 8.230 nan 0.000 0.406 14 L N 1.354 122.657 121.223 0.134 0.000 2.422 14 L HA 0.931 5.271 4.340 0.000 0.000 0.264 14 L C -0.787 176.138 176.870 0.092 0.000 0.984 14 L CA -0.647 54.265 54.840 0.119 0.000 0.819 14 L CB 2.049 44.179 42.059 0.119 0.000 1.330 14 L HN 0.943 nan 8.230 nan 0.000 0.410 15 A N 1.650 124.521 122.820 0.085 0.000 2.459 15 A HA 0.916 5.236 4.320 0.000 0.000 0.296 15 A C -0.665 176.954 177.584 0.059 0.000 1.039 15 A CA -0.228 51.848 52.037 0.064 0.000 0.698 15 A CB 1.995 21.035 19.000 0.067 0.000 1.261 15 A HN 0.782 nan 8.150 nan 0.000 0.405 16 G N -0.242 108.582 108.800 0.041 0.000 2.690 16 G HA2 0.706 4.666 3.960 0.000 0.000 0.291 16 G HA3 0.706 4.666 3.960 0.000 0.000 0.291 16 G C -0.483 174.426 174.900 0.016 0.000 1.403 16 G CA 0.355 45.475 45.100 0.034 0.000 0.864 16 G HN 1.077 nan 8.290 nan 0.000 0.480 17 D N -1.742 118.662 120.400 0.006 0.000 2.372 17 D HA 0.620 5.260 4.640 0.000 0.000 0.243 17 D C 1.047 177.341 176.300 -0.010 0.000 1.297 17 D CA 0.793 54.784 54.000 -0.014 0.000 0.958 17 D CB 0.305 41.090 40.800 -0.025 0.000 1.114 17 D HN 1.376 nan 8.370 nan 0.000 0.496 18 R N -1.460 119.027 120.500 -0.021 0.000 2.592 18 R HA 0.616 4.956 4.340 0.000 0.000 0.439 18 R C 0.871 177.162 176.300 -0.015 0.000 0.995 18 R CA 0.792 56.884 56.100 -0.013 0.000 1.141 18 R CB -0.757 29.535 30.300 -0.014 0.000 1.495 18 R HN 1.139 nan 8.270 nan 0.000 0.579 19 R N 0.610 121.098 120.500 -0.020 0.000 2.255 19 R HA 0.872 5.212 4.340 0.000 0.000 0.326 19 R C 0.060 176.356 176.300 -0.007 0.000 0.986 19 R CA -0.080 56.008 56.100 -0.020 0.000 0.847 19 R CB 0.801 31.081 30.300 -0.034 0.000 1.111 19 R HN 1.086 nan 8.270 nan 0.000 0.452 20 A N 1.661 124.480 122.820 -0.001 0.000 2.260 20 A HA 0.639 4.959 4.320 0.000 0.000 0.314 20 A C 0.107 177.692 177.584 0.001 0.000 1.257 20 A CA -0.304 51.737 52.037 0.006 0.000 0.871 20 A CB 1.036 20.044 19.000 0.013 0.000 1.166 20 A HN 0.876 nan 8.150 nan 0.000 0.522 21 T N 1.682 116.236 114.554 0.001 0.000 2.815 21 T HA 0.583 4.933 4.350 0.000 0.000 0.289 21 T C -0.323 174.378 174.700 0.001 0.000 1.000 21 T CA 0.263 62.362 62.100 -0.002 0.000 0.958 21 T CB 0.799 69.664 68.868 -0.005 0.000 0.944 21 T HN 1.165 nan 8.240 nan 0.000 0.442 22 Q N 2.844 122.645 119.800 0.001 0.000 2.466 22 Q HA 0.671 5.011 4.340 0.000 0.000 0.242 22 Q C 0.956 176.956 176.000 0.001 0.000 1.046 22 Q CA -0.103 55.701 55.803 0.002 0.000 0.841 22 Q CB 0.306 29.046 28.738 0.003 0.000 1.193 22 Q HN 1.908 nan 8.270 nan 0.000 0.508 23 G N 0.493 109.293 108.800 0.000 0.000 2.709 23 G HA2 0.044 4.004 3.960 0.000 0.000 0.228 23 G HA3 0.044 4.004 3.960 0.000 0.000 0.228 23 G C 0.702 175.601 174.900 -0.002 0.000 1.215 23 G CA 0.695 45.794 45.100 -0.001 0.000 1.003 23 G HN 1.796 nan 8.290 nan 0.000 0.584 24 N N -0.980 117.718 118.700 -0.003 0.000 2.171 24 N HA 0.771 5.511 4.740 0.000 0.000 0.212 24 N C 1.163 176.670 175.510 -0.006 0.000 1.184 24 N CA 1.379 54.426 53.050 -0.005 0.000 0.888 24 N CB 0.257 38.741 38.487 -0.004 0.000 1.038 24 N HN 2.184 nan 8.380 nan 0.000 0.517 25 L N 0.746 121.966 121.223 -0.005 0.000 2.350 25 L HA 0.792 5.132 4.340 0.000 0.000 0.275 25 L C 0.519 177.386 176.870 -0.006 0.000 1.099 25 L CA -0.887 53.950 54.840 -0.005 0.000 0.808 25 L CB -0.069 41.988 42.059 -0.003 0.000 1.149 25 L HN 0.401 nan 8.230 nan 0.000 0.442 26 I N 3.125 123.690 120.570 -0.008 0.000 2.371 26 I HA 0.440 4.610 4.170 0.000 0.000 0.290 26 I C 1.302 177.415 176.117 -0.006 0.000 1.028 26 I CA 0.200 61.495 61.300 -0.009 0.000 1.345 26 I CB 1.554 39.545 38.000 -0.014 0.000 1.407 26 I HN 0.863 nan 8.210 nan 0.000 0.501 27 A N 4.246 127.064 122.820 -0.003 0.000 2.063 27 A HA 0.249 4.569 4.320 0.000 0.000 0.211 27 A C 0.847 178.432 177.584 0.002 0.000 1.177 27 A CA 0.347 52.385 52.037 0.001 0.000 0.759 27 A CB 0.379 19.382 19.000 0.004 0.000 0.857 27 A HN 0.605 nan 8.150 nan 0.000 0.468 28 S N -3.606 112.094 115.700 -0.000 0.000 2.558 28 S HA 0.533 5.003 4.470 0.000 0.000 0.277 28 S C -0.097 174.500 174.600 -0.005 0.000 1.143 28 S CA 0.351 58.552 58.200 0.001 0.000 0.865 28 S CB 1.365 64.570 63.200 0.009 0.000 1.102 28 S HN 0.885 nan 8.310 nan 0.000 0.454 29 R N 1.212 121.706 120.500 -0.009 0.000 2.535 29 R HA 0.345 4.685 4.340 0.000 0.000 0.323 29 R C 0.321 176.611 176.300 -0.016 0.000 0.979 29 R CA 0.743 56.832 56.100 -0.019 0.000 1.120 29 R CB -0.406 29.875 30.300 -0.030 0.000 1.306 29 R HN 0.787 nan 8.270 nan 0.000 0.540 30 D N -0.894 119.504 120.400 -0.004 0.000 2.563 30 D HA 0.110 4.750 4.640 0.000 0.000 0.237 30 D C -0.690 175.613 176.300 0.005 0.000 1.282 30 D CA -0.097 53.904 54.000 0.002 0.000 0.816 30 D CB 0.044 40.849 40.800 0.008 0.000 1.066 30 D HN 0.041 nan 8.370 nan 0.000 0.501 31 V N 1.510 121.429 119.914 0.008 0.000 2.479 31 V HA 0.389 4.509 4.120 0.000 0.000 0.281 31 V C 0.842 176.940 176.094 0.006 0.000 1.031 31 V CA 0.157 62.469 62.300 0.021 0.000 1.038 31 V CB 0.312 32.155 31.823 0.033 0.000 0.981 31 V HN 0.412 nan 8.190 nan 0.000 0.478 32 E N 3.767 123.958 120.200 -0.015 0.000 2.290 32 E HA 0.523 4.873 4.350 0.000 0.000 0.277 32 E C 0.739 177.303 176.600 -0.060 0.000 1.035 32 E CA 0.007 56.340 56.400 -0.111 0.000 0.873 32 E CB 0.932 30.461 29.700 -0.285 0.000 1.029 32 E HN 0.904 nan 8.360 nan 0.000 0.419 33 K N 1.079 121.458 120.400 -0.036 0.000 2.348 33 K HA 0.439 4.759 4.320 0.000 0.000 0.194 33 K C 0.924 177.592 176.600 0.113 0.000 1.052 33 K CA 0.988 57.327 56.287 0.086 0.000 1.004 33 K CB -0.374 32.167 32.500 0.068 0.000 0.873 33 K HN 1.177 nan 8.250 nan 0.000 0.523 34 V N -1.154 118.733 119.914 -0.045 0.000 2.483 34 V HA 0.826 4.946 4.120 0.000 0.000 0.295 34 V C -0.902 175.092 176.094 -0.166 0.000 1.035 34 V CA -1.405 60.906 62.300 0.018 0.000 0.896 34 V CB 0.501 32.338 31.823 0.022 0.000 0.986 34 V HN 0.290 nan 8.190 nan 0.000 0.447 35 Y N 1.501 121.847 120.300 0.076 0.000 2.545 35 Y HA 0.652 5.202 4.550 0.000 0.000 0.348 35 Y C -0.004 175.952 175.900 0.093 0.000 1.002 35 Y CA -1.136 57.010 58.100 0.076 0.000 1.039 35 Y CB 2.443 40.950 38.460 0.078 0.000 1.271 35 Y HN 0.532 nan 8.280 nan 0.000 0.467 36 V N 2.446 122.497 119.914 0.227 0.000 2.372 36 V HA 0.052 4.172 4.120 0.000 0.000 0.261 36 V C 0.934 177.133 176.094 0.175 0.000 1.055 36 V CA 0.294 62.692 62.300 0.163 0.000 0.930 36 V CB 0.234 32.113 31.823 0.094 0.000 1.031 36 V HN 1.109 nan 8.190 nan 0.000 0.479 37 T N 1.375 116.047 114.554 0.197 0.000 2.708 37 T HA -0.083 4.267 4.350 0.000 0.000 0.266 37 T C 0.524 175.257 174.700 0.054 0.000 1.037 37 T CA 1.414 63.605 62.100 0.150 0.000 1.146 37 T CB -0.024 68.983 68.868 0.232 0.000 0.865 37 T HN 0.770 nan 8.240 nan 0.000 0.435 38 D N -1.265 119.183 120.400 0.079 0.000 2.759 38 D HA 0.437 5.077 4.640 0.000 0.000 0.321 38 D C 1.256 177.607 176.300 0.084 0.000 1.267 38 D CA 0.139 54.177 54.000 0.064 0.000 0.933 38 D CB 0.686 41.518 40.800 0.053 0.000 1.431 38 D HN 0.188 nan 8.370 nan 0.000 0.504 39 E N -0.390 119.866 120.200 0.093 0.000 2.113 39 E HA -0.234 4.116 4.350 0.000 0.000 0.210 39 E C 0.820 177.338 176.600 -0.137 0.000 1.040 39 E CA 2.125 58.541 56.400 0.027 0.000 0.847 39 E CB -1.163 28.671 29.700 0.223 0.000 0.755 39 E HN 0.539 nan 8.360 nan 0.000 0.459 40 Y N 0.079 120.436 120.300 0.095 0.000 2.736 40 Y HA 0.471 5.021 4.550 0.000 0.000 0.293 40 Y C 0.339 176.340 175.900 0.168 0.000 1.062 40 Y CA 0.198 58.373 58.100 0.125 0.000 1.247 40 Y CB 0.544 39.094 38.460 0.151 0.000 1.200 40 Y HN 0.399 nan 8.280 nan 0.000 0.552 41 S N -0.560 115.287 115.700 0.245 0.000 2.597 41 S HA 0.923 5.393 4.470 0.000 0.000 0.274 41 S C -1.082 173.666 174.600 0.247 0.000 1.132 41 S CA -0.376 58.001 58.200 0.295 0.000 0.835 41 S CB 1.312 64.774 63.200 0.436 0.000 1.092 41 S HN 0.445 nan 8.310 nan 0.000 0.457 42 A N 0.540 123.526 122.820 0.276 0.000 2.581 42 A HA 1.077 5.397 4.320 0.000 0.000 0.290 42 A C -0.783 176.962 177.584 0.269 0.000 1.119 42 A CA -0.498 51.691 52.037 0.253 0.000 0.670 42 A CB 0.613 19.724 19.000 0.186 0.000 1.280 42 A HN 2.548 nan 8.150 nan 0.000 0.425 43 A N -1.036 121.933 122.820 0.247 0.000 2.608 43 A HA 0.839 5.159 4.320 0.000 0.000 0.292 43 A C -0.303 177.400 177.584 0.198 0.000 1.066 43 A CA 0.038 52.199 52.037 0.207 0.000 0.676 43 A CB 0.985 20.082 19.000 0.161 0.000 1.277 43 A HN 2.370 nan 8.150 nan 0.000 0.413 44 G N -0.104 108.793 108.800 0.163 0.000 2.495 44 G HA2 0.717 4.677 3.960 0.000 0.000 0.318 44 G HA3 0.717 4.677 3.960 0.000 0.000 0.318 44 G C -0.972 173.997 174.900 0.116 0.000 1.257 44 G CA -0.487 44.707 45.100 0.157 0.000 0.962 44 G HN 1.238 nan 8.290 nan 0.000 0.483 45 I N -0.264 120.372 120.570 0.109 0.000 2.509 45 I HA 0.831 5.001 4.170 0.000 0.000 0.293 45 I C 0.086 176.240 176.117 0.062 0.000 1.020 45 I CA -2.310 59.025 61.300 0.058 0.000 1.088 45 I CB 1.731 39.742 38.000 0.019 0.000 1.267 45 I HN 0.617 nan 8.210 nan 0.000 0.430 46 A N 3.390 126.240 122.820 0.049 0.000 2.343 46 A HA 1.051 5.371 4.320 0.000 0.000 0.316 46 A C 0.075 177.678 177.584 0.030 0.000 1.104 46 A CA 0.119 52.182 52.037 0.044 0.000 0.768 46 A CB 0.952 19.981 19.000 0.047 0.000 1.213 46 A HN 1.827 nan 8.150 nan 0.000 0.456 47 G N -0.188 108.628 108.800 0.025 0.000 2.340 47 G HA2 0.398 4.358 3.960 0.000 0.000 0.282 47 G HA3 0.398 4.358 3.960 0.000 0.000 0.282 47 G C -0.390 174.520 174.900 0.015 0.000 1.312 47 G CA -0.195 44.915 45.100 0.017 0.000 0.942 47 G HN 1.128 nan 8.290 nan 0.000 0.495 48 T N 1.738 116.298 114.554 0.010 0.000 2.750 48 T HA 0.356 4.707 4.350 0.000 0.000 0.277 48 T C 1.864 176.571 174.700 0.012 0.000 0.996 48 T CA 1.194 63.299 62.100 0.009 0.000 1.195 48 T CB 0.900 69.771 68.868 0.004 0.000 0.963 48 T HN 1.629 nan 8.240 nan 0.000 0.516 49 A N 4.968 127.799 122.820 0.018 0.000 1.859 49 A HA -0.037 4.283 4.320 0.000 0.000 0.217 49 A C 2.569 180.163 177.584 0.017 0.000 1.198 49 A CA 2.063 54.115 52.037 0.026 0.000 0.629 49 A CB -1.493 17.526 19.000 0.032 0.000 0.830 49 A HN 0.937 nan 8.150 nan 0.000 0.446 50 G N 0.341 109.149 108.800 0.012 0.000 2.631 50 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 50 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 50 G C 1.355 176.254 174.900 -0.002 0.000 1.214 50 G CA 1.528 46.632 45.100 0.006 0.000 0.785 50 G HN 0.392 nan 8.290 nan 0.000 0.596 51 I N 1.979 122.546 120.570 -0.005 0.000 2.264 51 I HA -0.139 4.031 4.170 0.000 0.000 0.248 51 I C 3.214 179.317 176.117 -0.023 0.000 1.111 51 I CA 1.123 62.415 61.300 -0.013 0.000 1.382 51 I CB -1.567 36.426 38.000 -0.013 0.000 1.060 51 I HN 0.285 nan 8.210 nan 0.000 0.418 52 A N 0.793 123.602 122.820 -0.018 0.000 1.968 52 A HA -0.087 4.233 4.320 0.000 0.000 0.217 52 A C 2.220 179.774 177.584 -0.050 0.000 1.169 52 A CA 0.862 52.883 52.037 -0.027 0.000 0.638 52 A CB -0.337 18.663 19.000 -0.000 0.000 0.812 52 A HN 0.210 nan 8.150 nan 0.000 0.446 53 I N 0.056 120.599 120.570 -0.045 0.000 2.086 53 I HA -0.165 4.005 4.170 0.000 0.000 0.233 53 I C 3.004 179.051 176.117 -0.117 0.000 1.060 53 I CA 1.721 62.962 61.300 -0.098 0.000 1.326 53 I CB -1.820 36.153 38.000 -0.045 0.000 1.067 53 I HN 0.532 nan 8.210 nan 0.000 0.398 54 E N 0.877 121.040 120.200 -0.061 0.000 2.208 54 E HA -0.296 4.054 4.350 0.000 0.000 0.202 54 E C 2.148 178.729 176.600 -0.032 0.000 1.014 54 E CA 2.076 58.453 56.400 -0.038 0.000 0.819 54 E CB -1.360 28.333 29.700 -0.012 0.000 0.735 54 E HN 0.484 nan 8.360 nan 0.000 0.469 55 L N -0.487 120.708 121.223 -0.045 0.000 2.141 55 L HA 0.044 4.384 4.340 0.000 0.000 0.209 55 L C 2.638 179.489 176.870 -0.032 0.000 1.094 55 L CA 1.912 56.728 54.840 -0.040 0.000 0.763 55 L CB -0.027 41.990 42.059 -0.071 0.000 0.908 55 L HN 0.256 nan 8.230 nan 0.000 0.437 56 V N -0.032 119.835 119.914 -0.078 0.000 2.535 56 V HA -0.150 3.970 4.120 0.000 0.000 0.246 56 V C 2.796 178.886 176.094 -0.007 0.000 1.045 56 V CA 1.611 63.883 62.300 -0.046 0.000 1.058 56 V CB -0.413 31.311 31.823 -0.165 0.000 0.689 56 V HN 0.653 nan 8.190 nan 0.000 0.461 57 R N -0.260 120.183 120.500 -0.095 0.000 2.096 57 R HA -0.168 4.172 4.340 0.000 0.000 0.235 57 R C 2.239 178.545 176.300 0.010 0.000 1.127 57 R CA 2.298 58.358 56.100 -0.066 0.000 0.968 57 R CB -0.448 29.805 30.300 -0.079 0.000 0.861 57 R HN 0.536 nan 8.270 nan 0.000 0.440 58 L N 0.406 121.663 121.223 0.056 0.000 2.027 58 L HA -0.099 4.241 4.340 0.000 0.000 0.206 58 L C 2.192 179.160 176.870 0.162 0.000 1.074 58 L CA 1.518 56.431 54.840 0.122 0.000 0.745 58 L CB -0.682 41.462 42.059 0.140 0.000 0.898 58 L HN 0.163 nan 8.230 nan 0.000 0.433 59 F N 0.793 120.738 119.950 -0.009 0.000 2.065 59 F HA -0.305 4.222 4.527 0.000 0.000 0.298 59 F C 2.328 178.131 175.800 0.005 0.000 1.112 59 F CA 1.609 59.603 58.000 -0.009 0.000 1.212 59 F CB -1.034 37.941 39.000 -0.041 0.000 0.975 59 F HN 0.196 nan 8.300 nan 0.000 0.476 60 A N 0.057 122.871 122.820 -0.010 0.000 1.859 60 A HA -0.213 4.107 4.320 0.000 0.000 0.217 60 A C 2.397 179.896 177.584 -0.142 0.000 1.198 60 A CA 2.699 54.660 52.037 -0.126 0.000 0.629 60 A CB -1.515 17.471 19.000 -0.023 0.000 0.830 60 A HN 0.298 nan 8.150 nan 0.000 0.446 61 V N 0.076 119.927 119.914 -0.104 0.000 2.255 61 V HA -0.270 3.850 4.120 0.000 0.000 0.247 61 V C 2.604 178.637 176.094 -0.102 0.000 1.051 61 V CA 2.236 64.434 62.300 -0.169 0.000 1.018 61 V CB -0.839 30.788 31.823 -0.327 0.000 0.641 61 V HN 0.586 nan 8.190 nan 0.000 0.445 62 E N -0.056 120.137 120.200 -0.011 0.000 2.169 62 E HA -0.250 4.100 4.350 0.000 0.000 0.202 62 E C 2.122 178.733 176.600 0.017 0.000 1.016 62 E CA 1.733 58.180 56.400 0.077 0.000 0.817 62 E CB -0.224 29.537 29.700 0.102 0.000 0.736 62 E HN 0.567 nan 8.360 nan 0.000 0.462 63 L N -0.052 121.075 121.223 -0.160 0.000 2.007 63 L HA -0.127 4.213 4.340 0.000 0.000 0.205 63 L C 2.683 179.556 176.870 0.004 0.000 1.073 63 L CA 1.119 55.870 54.840 -0.148 0.000 0.744 63 L CB -0.536 41.321 42.059 -0.337 0.000 0.898 63 L HN 0.109 nan 8.230 nan 0.000 0.435 64 E N -0.487 119.697 120.200 -0.027 0.000 2.070 64 E HA -0.316 4.034 4.350 0.000 0.000 0.197 64 E C 2.264 178.887 176.600 0.038 0.000 1.004 64 E CA 1.468 57.868 56.400 0.001 0.000 0.805 64 E CB -0.097 29.581 29.700 -0.037 0.000 0.744 64 E HN 0.421 nan 8.360 nan 0.000 0.451 65 H N -0.466 118.573 119.070 -0.051 0.000 2.319 65 H HA -0.219 4.337 4.556 0.000 0.000 0.299 65 H C 2.000 177.351 175.328 0.040 0.000 1.092 65 H CA 2.029 58.059 56.048 -0.030 0.000 1.302 65 H CB -0.506 29.241 29.762 -0.026 0.000 1.373 65 H HN 0.335 nan 8.280 nan 0.000 0.497 66 Y N 1.519 121.912 120.300 0.155 0.000 2.298 66 Y HA -0.213 4.337 4.550 0.000 0.000 0.287 66 Y C 2.680 178.577 175.900 -0.006 0.000 1.164 66 Y CA 2.021 60.176 58.100 0.091 0.000 1.229 66 Y CB -0.090 38.413 38.460 0.072 0.000 0.977 66 Y HN 0.384 nan 8.280 nan 0.000 0.538 67 E N 0.160 120.425 120.200 0.108 0.000 2.008 67 E HA -0.181 4.169 4.350 0.000 0.000 0.191 67 E C 2.005 178.538 176.600 -0.111 0.000 0.986 67 E CA 0.978 57.393 56.400 0.024 0.000 0.807 67 E CB -0.087 29.648 29.700 0.058 0.000 0.766 67 E HN 0.372 nan 8.360 nan 0.000 0.450 68 K N 0.203 120.528 120.400 -0.126 0.000 2.304 68 K HA -0.184 4.136 4.320 0.000 0.000 0.204 68 K C 1.889 178.355 176.600 -0.223 0.000 1.044 68 K CA 0.918 57.105 56.287 -0.166 0.000 0.932 68 K CB -0.012 32.374 32.500 -0.190 0.000 0.735 68 K HN 0.318 nan 8.250 nan 0.000 0.468 69 I N 0.205 120.596 120.570 -0.298 0.000 2.927 69 I HA -0.065 4.105 4.170 0.000 0.000 0.268 69 I C 1.736 177.684 176.117 -0.283 0.000 1.153 69 I CA 0.808 61.928 61.300 -0.300 0.000 1.459 69 I CB -0.319 37.477 38.000 -0.340 0.000 1.149 69 I HN 0.049 nan 8.210 nan 0.000 0.443 70 E N 0.622 120.587 120.200 -0.392 0.000 2.447 70 E HA 0.127 4.477 4.350 0.000 0.000 0.195 70 E C 1.751 178.241 176.600 -0.184 0.000 1.028 70 E CA 0.722 56.904 56.400 -0.364 0.000 0.876 70 E CB 0.420 29.707 29.700 -0.688 0.000 0.885 70 E HN 0.513 nan 8.360 nan 0.000 0.500 71 G N 0.942 109.653 108.800 -0.149 0.000 2.417 71 G HA2 -0.335 3.625 3.960 0.000 0.000 0.233 71 G HA3 -0.335 3.625 3.960 0.000 0.000 0.233 71 G C 0.685 175.565 174.900 -0.033 0.000 1.103 71 G CA 0.677 45.730 45.100 -0.078 0.000 0.647 71 G HN 0.354 nan 8.290 nan 0.000 0.512 72 V N -1.169 118.739 119.914 -0.011 0.000 3.193 72 V HA 0.969 5.089 4.120 0.000 0.000 0.320 72 V C -2.157 174.013 176.094 0.127 0.000 1.112 72 V CA -1.483 60.846 62.300 0.048 0.000 1.026 72 V CB 2.054 33.913 31.823 0.061 0.000 1.128 72 V HN 0.329 nan 8.190 nan 0.000 0.452 73 P HA 0.469 nan 4.420 nan 0.000 0.289 73 P C -0.834 176.574 177.300 0.180 0.000 1.300 73 P CA -0.845 62.361 63.100 0.178 0.000 0.828 73 P CB 1.487 33.248 31.700 0.103 0.000 1.235 74 L N -0.029 121.220 121.223 0.042 0.000 2.418 74 L HA 0.234 4.574 4.340 0.000 0.000 0.265 74 L C 1.142 177.986 176.870 -0.042 0.000 1.143 74 L CA -0.245 54.499 54.840 -0.160 0.000 0.809 74 L CB 0.315 42.146 42.059 -0.380 0.000 1.124 74 L HN 0.369 nan 8.230 nan 0.000 0.456 75 T N 0.944 115.471 114.554 -0.046 0.000 2.791 75 T HA -0.084 4.266 4.350 0.000 0.000 0.323 75 T C 0.778 175.515 174.700 0.062 0.000 1.082 75 T CA -0.036 62.077 62.100 0.021 0.000 1.084 75 T CB 0.413 69.285 68.868 0.007 0.000 0.992 75 T HN 0.439 nan 8.240 nan 0.000 0.547 76 F N 1.293 121.236 119.950 -0.012 0.000 2.113 76 F HA -0.057 4.470 4.527 0.000 0.000 0.297 76 F C 1.852 177.667 175.800 0.026 0.000 1.103 76 F CA 1.501 59.513 58.000 0.021 0.000 1.248 76 F CB -0.507 38.502 39.000 0.015 0.000 0.999 76 F HN 0.571 nan 8.300 nan 0.000 0.475 77 D N -0.090 120.319 120.400 0.014 0.000 2.357 77 D HA -0.092 4.548 4.640 0.000 0.000 0.216 77 D C 2.289 178.518 176.300 -0.120 0.000 0.973 77 D CA 1.267 55.222 54.000 -0.075 0.000 0.912 77 D CB -0.523 40.278 40.800 0.001 0.000 0.900 77 D HN 0.480 nan 8.370 nan 0.000 0.501 78 G N 0.364 109.093 108.800 -0.118 0.000 2.471 78 G HA2 -0.159 3.801 3.960 0.000 0.000 0.211 78 G HA3 -0.159 3.801 3.960 0.000 0.000 0.211 78 G C 1.419 176.251 174.900 -0.114 0.000 1.194 78 G CA 0.051 45.075 45.100 -0.126 0.000 0.816 78 G HN 0.158 nan 8.290 nan 0.000 0.545 79 K N 0.879 121.203 120.400 -0.127 0.000 2.107 79 K HA -0.153 4.167 4.320 0.000 0.000 0.211 79 K C 2.803 179.478 176.600 0.124 0.000 1.049 79 K CA 1.394 57.683 56.287 0.003 0.000 0.927 79 K CB -0.269 32.218 32.500 -0.022 0.000 0.714 79 K HN 0.275 nan 8.250 nan 0.000 0.452 80 A N 1.798 124.521 122.820 -0.161 0.000 1.855 80 A HA -0.203 4.117 4.320 0.000 0.000 0.215 80 A C 2.074 179.668 177.584 0.016 0.000 1.191 80 A CA 1.587 53.563 52.037 -0.101 0.000 0.613 80 A CB -0.646 18.184 19.000 -0.284 0.000 0.829 80 A HN 0.273 nan 8.150 nan 0.000 0.442 81 N N -0.471 118.209 118.700 -0.033 0.000 2.205 81 N HA -0.155 4.585 4.740 0.000 0.000 0.186 81 N C 1.910 177.430 175.510 0.017 0.000 1.015 81 N CA 0.935 53.977 53.050 -0.012 0.000 0.862 81 N CB -0.282 38.181 38.487 -0.039 0.000 0.986 81 N HN 0.301 nan 8.380 nan 0.000 0.429 82 R N 0.874 121.405 120.500 0.050 0.000 2.062 82 R HA -0.029 4.311 4.340 0.000 0.000 0.231 82 R C 2.246 178.585 176.300 0.065 0.000 1.136 82 R CA 0.288 56.446 56.100 0.097 0.000 0.948 82 R CB -1.169 29.239 30.300 0.181 0.000 0.845 82 R HN 0.315 nan 8.270 nan 0.000 0.430 83 L N 0.685 121.906 121.223 -0.004 0.000 2.043 83 L HA -0.233 4.107 4.340 0.000 0.000 0.212 83 L C 2.296 178.939 176.870 -0.379 0.000 1.075 83 L CA 1.835 56.383 54.840 -0.487 0.000 0.752 83 L CB -0.534 40.918 42.059 -1.012 0.000 0.891 83 L HN 0.184 nan 8.230 nan 0.000 0.432 84 A N -1.464 121.276 122.820 -0.133 0.000 1.902 84 A HA -0.239 4.081 4.320 0.000 0.000 0.217 84 A C 2.452 180.015 177.584 -0.035 0.000 1.181 84 A CA 2.076 54.125 52.037 0.020 0.000 0.623 84 A CB -0.743 18.361 19.000 0.173 0.000 0.818 84 A HN 0.463 nan 8.150 nan 0.000 0.443 85 S N -1.079 114.605 115.700 -0.027 0.000 2.368 85 S HA -0.114 4.356 4.470 0.000 0.000 0.224 85 S C 2.067 176.644 174.600 -0.039 0.000 1.029 85 S CA 1.589 59.776 58.200 -0.022 0.000 0.988 85 S CB -0.381 62.816 63.200 -0.004 0.000 0.838 85 S HN 0.558 nan 8.310 nan 0.000 0.462 86 M N 0.203 119.768 119.600 -0.059 0.000 2.159 86 M HA -0.097 4.383 4.480 0.000 0.000 0.263 86 M C 2.015 178.258 176.300 -0.094 0.000 1.063 86 M CA 1.133 56.394 55.300 -0.065 0.000 1.110 86 M CB -0.372 32.188 32.600 -0.068 0.000 1.374 86 M HN 0.209 nan 8.290 nan 0.000 0.411 87 V N -0.070 119.759 119.914 -0.142 0.000 2.270 87 V HA -0.256 3.864 4.120 0.000 0.000 0.245 87 V C 2.268 178.329 176.094 -0.056 0.000 1.043 87 V CA 1.861 64.086 62.300 -0.125 0.000 1.014 87 V CB -0.687 31.034 31.823 -0.170 0.000 0.645 87 V HN 0.471 nan 8.190 nan 0.000 0.447 88 R N 0.279 120.758 120.500 -0.036 0.000 2.261 88 R HA -0.144 4.196 4.340 0.000 0.000 0.236 88 R C 1.996 178.284 176.300 -0.020 0.000 1.141 88 R CA 1.465 57.556 56.100 -0.015 0.000 1.001 88 R CB -0.473 29.821 30.300 -0.010 0.000 0.866 88 R HN 0.561 nan 8.270 nan 0.000 0.468 89 G N -0.535 108.247 108.800 -0.030 0.000 2.551 89 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 89 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 89 G C 1.120 176.005 174.900 -0.026 0.000 1.137 89 G CA 0.262 45.346 45.100 -0.027 0.000 0.798 89 G HN 0.386 nan 8.290 nan 0.000 0.536 90 N N 0.310 118.992 118.700 -0.030 0.000 2.422 90 N HA 0.042 4.782 4.740 0.000 0.000 0.181 90 N C 1.974 177.474 175.510 -0.016 0.000 1.080 90 N CA -0.157 52.878 53.050 -0.025 0.000 0.893 90 N CB -0.139 38.328 38.487 -0.034 0.000 0.973 90 N HN 0.092 nan 8.380 nan 0.000 0.456 91 L N 0.121 121.337 121.223 -0.012 0.000 2.211 91 L HA -0.152 4.188 4.340 0.000 0.000 0.216 91 L C 1.639 178.507 176.870 -0.004 0.000 1.092 91 L CA 2.175 57.013 54.840 -0.003 0.000 0.767 91 L CB -1.468 40.591 42.059 -0.000 0.000 0.894 91 L HN 0.364 nan 8.230 nan 0.000 0.437 92 G N -0.837 107.959 108.800 -0.008 0.000 2.414 92 G HA2 -0.191 3.769 3.960 0.000 0.000 0.215 92 G HA3 -0.191 3.769 3.960 0.000 0.000 0.215 92 G C 1.600 176.496 174.900 -0.006 0.000 1.188 92 G CA 0.821 45.917 45.100 -0.007 0.000 0.783 92 G HN 0.583 nan 8.290 nan 0.000 0.537 93 A N 0.815 123.631 122.820 -0.008 0.000 2.121 93 A HA 0.428 4.748 4.320 0.000 0.000 0.218 93 A C 2.672 180.253 177.584 -0.004 0.000 1.154 93 A CA 1.781 53.814 52.037 -0.006 0.000 0.679 93 A CB -0.468 18.528 19.000 -0.008 0.000 0.795 93 A HN 0.667 nan 8.150 nan 0.000 0.458 94 A N -0.052 122.767 122.820 -0.003 0.000 1.858 94 A HA -0.123 4.197 4.320 0.000 0.000 0.216 94 A C 2.073 179.659 177.584 0.003 0.000 1.190 94 A CA 1.701 53.739 52.037 0.002 0.000 0.617 94 A CB -0.525 18.478 19.000 0.004 0.000 0.827 94 A HN 0.489 nan 8.150 nan 0.000 0.443 95 M N -0.547 119.055 119.600 0.003 0.000 2.700 95 M HA -0.062 4.418 4.480 0.000 0.000 0.249 95 M C 1.020 177.321 176.300 0.002 0.000 1.082 95 M CA 0.765 56.067 55.300 0.003 0.000 1.077 95 M CB -0.003 32.599 32.600 0.003 0.000 1.477 95 M HN 0.446 nan 8.290 nan 0.000 0.529 96 Q N -0.921 118.880 119.800 0.001 0.000 2.157 96 Q HA 0.225 4.565 4.340 0.000 0.000 0.229 96 Q C 1.067 177.067 176.000 0.001 0.000 0.827 96 Q CA 0.212 56.015 55.803 -0.000 0.000 1.055 96 Q CB 1.059 29.797 28.738 -0.002 0.000 1.157 96 Q HN 0.653 nan 8.270 nan 0.000 0.482 97 G N 0.951 109.752 108.800 0.002 0.000 2.454 97 G HA2 -0.304 3.656 3.960 0.000 0.000 0.225 97 G HA3 -0.304 3.656 3.960 0.000 0.000 0.225 97 G C 0.501 175.403 174.900 0.003 0.000 1.138 97 G CA -0.179 44.923 45.100 0.003 0.000 0.667 97 G HN 0.358 nan 8.290 nan 0.000 0.512 98 L N 2.303 123.527 121.223 0.001 0.000 2.858 98 L HA 0.522 4.862 4.340 0.000 0.000 0.243 98 L C 1.380 178.250 176.870 -0.001 0.000 1.416 98 L CA 0.208 55.048 54.840 0.000 0.000 1.182 98 L CB -0.808 41.250 42.059 -0.002 0.000 1.564 98 L HN 0.579 nan 8.230 nan 0.000 0.436 99 A N 0.900 123.721 122.820 0.002 0.000 2.271 99 A HA 0.769 5.089 4.320 0.000 0.000 0.288 99 A C -0.072 177.513 177.584 0.002 0.000 1.094 99 A CA -0.366 51.672 52.037 0.003 0.000 0.828 99 A CB 1.318 20.323 19.000 0.009 0.000 1.091 99 A HN 0.227 nan 8.150 nan 0.000 0.493 100 V N -1.924 117.989 119.914 -0.001 0.000 3.048 100 V HA 0.802 4.922 4.120 0.000 0.000 0.303 100 V C -1.007 175.085 176.094 -0.004 0.000 1.214 100 V CA -0.722 61.575 62.300 -0.004 0.000 0.984 100 V CB 1.196 33.006 31.823 -0.022 0.000 1.054 100 V HN 0.887 nan 8.190 nan 0.000 0.430 101 V N 3.840 123.760 119.914 0.011 0.000 2.733 101 V HA 0.725 4.845 4.120 0.000 0.000 0.306 101 V C -2.550 173.566 176.094 0.036 0.000 1.084 101 V CA -1.022 61.298 62.300 0.034 0.000 0.905 101 V CB 2.594 34.469 31.823 0.086 0.000 1.010 101 V HN 0.976 nan 8.190 nan 0.000 0.424 102 P HA 0.592 nan 4.420 nan 0.000 0.290 102 P C -1.543 175.882 177.300 0.209 0.000 1.302 102 P CA -0.828 62.282 63.100 0.018 0.000 0.893 102 P CB 2.834 34.408 31.700 -0.210 0.000 1.272 103 L N 1.396 122.732 121.223 0.189 0.000 2.372 103 L HA 0.407 4.747 4.340 0.000 0.000 0.274 103 L C -1.005 176.004 176.870 0.232 0.000 0.988 103 L CA -1.096 53.892 54.840 0.246 0.000 0.833 103 L CB 1.515 43.703 42.059 0.215 0.000 1.236 103 L HN 0.243 nan 8.230 nan 0.000 0.410 104 L N 6.490 127.888 121.223 0.293 0.000 2.307 104 L HA 0.697 5.037 4.340 0.000 0.000 0.284 104 L C -0.570 176.507 176.870 0.346 0.000 1.023 104 L CA -0.270 54.749 54.840 0.299 0.000 0.810 104 L CB 1.790 44.041 42.059 0.320 0.000 1.231 104 L HN 0.350 nan 8.230 nan 0.000 0.423 105 V N 1.667 121.798 119.914 0.362 0.000 2.962 105 V HA 1.120 5.240 4.120 0.000 0.000 0.313 105 V C -0.267 176.028 176.094 0.334 0.000 1.099 105 V CA 0.006 62.491 62.300 0.308 0.000 0.971 105 V CB 1.316 33.252 31.823 0.188 0.000 1.028 105 V HN 1.081 nan 8.190 nan 0.000 0.430 106 G N 0.607 109.436 108.800 0.049 0.000 2.411 106 G HA2 0.429 4.389 3.960 0.000 0.000 0.295 106 G HA3 0.429 4.389 3.960 0.000 0.000 0.295 106 G C -2.411 172.331 174.900 -0.263 0.000 1.542 106 G CA -0.706 44.372 45.100 -0.037 0.000 0.814 106 G HN 1.314 nan 8.290 nan 0.000 0.557 107 Y N 1.678 121.893 120.300 -0.141 0.000 2.477 107 Y HA 0.446 4.996 4.550 0.000 0.000 0.349 107 Y C 0.235 176.044 175.900 -0.151 0.000 0.977 107 Y CA -0.765 57.267 58.100 -0.113 0.000 1.214 107 Y CB 1.176 39.687 38.460 0.085 0.000 1.124 107 Y HN 0.423 nan 8.280 nan 0.000 0.521 108 D N 5.870 125.918 120.400 -0.586 0.000 2.367 108 D HA 0.003 4.643 4.640 0.000 0.000 0.255 108 D C 0.660 176.722 176.300 -0.397 0.000 1.300 108 D CA 0.254 53.999 54.000 -0.424 0.000 0.959 108 D CB 0.479 41.055 40.800 -0.373 0.000 1.064 108 D HN 0.628 nan 8.370 nan 0.000 0.509 109 L N 2.732 123.826 121.223 -0.215 0.000 2.551 109 L HA -0.085 4.255 4.340 0.000 0.000 0.230 109 L C 1.028 177.821 176.870 -0.128 0.000 1.163 109 L CA 1.397 56.139 54.840 -0.164 0.000 0.826 109 L CB -0.300 41.644 42.059 -0.193 0.000 0.943 109 L HN 0.343 nan 8.230 nan 0.000 0.452 110 D N -1.285 119.044 120.400 -0.118 0.000 2.501 110 D HA 0.283 4.923 4.640 0.000 0.000 0.224 110 D C 0.535 176.782 176.300 -0.088 0.000 1.202 110 D CA 0.049 54.004 54.000 -0.076 0.000 0.829 110 D CB 0.400 41.179 40.800 -0.035 0.000 1.023 110 D HN 0.169 nan 8.370 nan 0.000 0.499 111 A N 0.293 123.025 122.820 -0.147 0.000 2.331 111 A HA 0.482 4.802 4.320 0.000 0.000 0.283 111 A C 1.468 178.988 177.584 -0.106 0.000 1.142 111 A CA 0.181 52.133 52.037 -0.142 0.000 0.812 111 A CB 0.182 19.047 19.000 -0.224 0.000 1.074 111 A HN 0.260 nan 8.150 nan 0.000 0.497 112 D N 1.536 121.893 120.400 -0.072 0.000 2.088 112 D HA 0.090 4.730 4.640 0.000 0.000 0.191 112 D C 0.872 177.144 176.300 -0.046 0.000 0.992 112 D CA 1.768 55.739 54.000 -0.048 0.000 0.831 112 D CB -0.933 39.847 40.800 -0.034 0.000 0.973 112 D HN 1.020 nan 8.370 nan 0.000 0.447 113 D N -0.441 119.929 120.400 -0.050 0.000 2.441 113 D HA 0.517 5.157 4.640 0.000 0.000 0.221 113 D C 0.927 177.195 176.300 -0.054 0.000 1.156 113 D CA 0.633 54.611 54.000 -0.037 0.000 0.896 113 D CB -0.573 40.211 40.800 -0.026 0.000 1.028 113 D HN 0.697 nan 8.370 nan 0.000 0.509 114 E N -0.019 120.159 120.200 -0.036 0.000 2.526 114 E HA 0.136 4.486 4.350 0.000 0.000 0.206 114 E C 2.105 178.728 176.600 0.037 0.000 1.139 114 E CA 1.365 57.753 56.400 -0.020 0.000 0.913 114 E CB -1.095 28.651 29.700 0.076 0.000 0.868 114 E HN 0.832 nan 8.360 nan 0.000 0.564 115 S N -0.165 115.542 115.700 0.011 0.000 2.356 115 S HA 0.281 4.751 4.470 0.000 0.000 0.219 115 S C 2.242 176.847 174.600 0.008 0.000 1.036 115 S CA 1.256 59.474 58.200 0.030 0.000 0.965 115 S CB -0.068 63.146 63.200 0.023 0.000 0.864 115 S HN 0.790 nan 8.310 nan 0.000 0.471 116 R N 1.022 121.503 120.500 -0.032 0.000 2.702 116 R HA 0.778 5.118 4.340 0.000 0.000 0.314 116 R C 1.514 177.739 176.300 -0.125 0.000 1.152 116 R CA 0.665 56.732 56.100 -0.055 0.000 1.097 116 R CB -1.494 28.782 30.300 -0.039 0.000 1.343 116 R HN 0.685 nan 8.270 nan 0.000 0.575 117 A N -0.015 122.693 122.820 -0.188 0.000 2.216 117 A HA 0.260 4.580 4.320 0.000 0.000 0.214 117 A C 1.534 178.867 177.584 -0.419 0.000 1.160 117 A CA 0.780 52.570 52.037 -0.411 0.000 0.725 117 A CB -0.236 18.272 19.000 -0.820 0.000 0.784 117 A HN 0.707 nan 8.150 nan 0.000 0.472 118 G N -0.267 108.396 108.800 -0.229 0.000 2.415 118 G HA2 0.519 4.479 3.960 0.000 0.000 0.269 118 G HA3 0.519 4.479 3.960 0.000 0.000 0.269 118 G C -0.132 174.641 174.900 -0.212 0.000 1.209 118 G CA -0.545 44.436 45.100 -0.198 0.000 0.835 118 G HN 0.451 nan 8.290 nan 0.000 0.534 119 R N 0.615 120.958 120.500 -0.261 0.000 2.808 119 R HA 0.573 4.913 4.340 0.000 0.000 0.272 119 R C -1.078 175.207 176.300 -0.025 0.000 0.995 119 R CA -0.843 55.148 56.100 -0.181 0.000 0.917 119 R CB 2.534 32.650 30.300 -0.306 0.000 1.217 119 R HN 0.415 nan 8.270 nan 0.000 0.471 120 I N 1.906 122.513 120.570 0.061 0.000 2.478 120 I HA 0.340 4.510 4.170 0.000 0.000 0.287 120 I C -0.931 175.240 176.117 0.089 0.000 1.042 120 I CA -0.943 60.422 61.300 0.109 0.000 1.067 120 I CB 2.259 40.303 38.000 0.072 0.000 1.233 120 I HN 0.188 nan 8.210 nan 0.000 0.431 121 V N 4.976 124.966 119.914 0.126 0.000 2.495 121 V HA 0.531 4.651 4.120 0.000 0.000 0.298 121 V C 0.089 176.122 176.094 -0.101 0.000 1.031 121 V CA -0.484 61.795 62.300 -0.034 0.000 0.871 121 V CB 1.917 33.705 31.823 -0.059 0.000 0.988 121 V HN 0.848 nan 8.190 nan 0.000 0.432 122 S N 3.866 119.414 115.700 -0.254 0.000 2.664 122 S HA 0.863 5.333 4.470 0.000 0.000 0.304 122 S C -1.273 173.145 174.600 -0.302 0.000 1.099 122 S CA -0.641 57.474 58.200 -0.142 0.000 1.003 122 S CB 1.693 64.742 63.200 -0.250 0.000 1.092 122 S HN 0.448 nan 8.310 nan 0.000 0.525 123 Y N -0.343 120.040 120.300 0.138 0.000 2.602 123 Y HA 0.562 5.112 4.550 0.000 0.000 0.342 123 Y C 0.335 176.350 175.900 0.192 0.000 1.029 123 Y CA -0.893 57.299 58.100 0.153 0.000 1.080 123 Y CB 1.271 39.749 38.460 0.030 0.000 1.284 123 Y HN 0.645 nan 8.280 nan 0.000 0.485 124 D N -0.844 119.783 120.400 0.377 0.000 2.496 124 D HA 0.383 5.023 4.640 0.000 0.000 0.283 124 D C 0.602 177.007 176.300 0.174 0.000 1.214 124 D CA 0.001 54.160 54.000 0.265 0.000 1.089 124 D CB 1.005 41.962 40.800 0.262 0.000 1.141 124 D HN 0.262 nan 8.370 nan 0.000 0.580 125 V N -0.495 119.487 119.914 0.113 0.000 3.359 125 V HA 0.014 4.134 4.120 0.000 0.000 0.245 125 V C 1.744 177.870 176.094 0.052 0.000 1.247 125 V CA 0.350 62.691 62.300 0.068 0.000 1.145 125 V CB 0.335 32.187 31.823 0.048 0.000 0.906 125 V HN 0.441 nan 8.190 nan 0.000 0.464 126 V N 0.061 120.012 119.914 0.063 0.000 3.630 126 V HA 0.524 4.644 4.120 0.000 0.000 0.273 126 V C 1.183 177.303 176.094 0.045 0.000 1.248 126 V CA 0.792 63.119 62.300 0.045 0.000 1.170 126 V CB -0.773 31.077 31.823 0.045 0.000 0.899 126 V HN 0.942 nan 8.190 nan 0.000 0.457 127 G N -0.384 108.458 108.800 0.069 0.000 2.291 127 G HA2 -0.063 3.897 3.960 0.000 0.000 0.271 127 G HA3 -0.063 3.897 3.960 0.000 0.000 0.271 127 G C 0.357 175.294 174.900 0.061 0.000 1.099 127 G CA -0.052 45.094 45.100 0.076 0.000 0.919 127 G HN 1.504 nan 8.290 nan 0.000 0.496 128 G N -0.994 107.846 108.800 0.067 0.000 2.400 128 G HA2 0.888 4.848 3.960 0.000 0.000 0.301 128 G HA3 0.888 4.848 3.960 0.000 0.000 0.301 128 G C -0.053 174.577 174.900 -0.451 0.000 1.154 128 G CA 0.485 45.470 45.100 -0.191 0.000 0.852 128 G HN 1.451 nan 8.290 nan 0.000 0.511 129 R N 0.676 120.716 120.500 -0.766 0.000 2.338 129 R HA 0.721 5.061 4.340 0.000 0.000 0.317 129 R C -1.399 174.291 176.300 -1.016 0.000 0.968 129 R CA -0.723 54.896 56.100 -0.802 0.000 0.849 129 R CB 0.519 30.553 30.300 -0.443 0.000 1.128 129 R HN 0.713 nan 8.270 nan 0.000 0.448 130 Y N 0.415 120.475 120.300 -0.400 0.000 2.492 130 Y HA 0.417 4.967 4.550 0.000 0.000 0.346 130 Y C 0.212 175.963 175.900 -0.248 0.000 0.997 130 Y CA -1.128 56.811 58.100 -0.267 0.000 1.025 130 Y CB 2.507 40.821 38.460 -0.243 0.000 1.263 130 Y HN 0.555 nan 8.280 nan 0.000 0.454 131 E N 1.814 122.007 120.200 -0.011 0.000 2.259 131 E HA 0.230 4.580 4.350 0.000 0.000 0.281 131 E C 0.750 177.311 176.600 -0.065 0.000 1.027 131 E CA 0.410 56.789 56.400 -0.035 0.000 0.838 131 E CB 1.603 31.294 29.700 -0.015 0.000 1.066 131 E HN 0.995 nan 8.360 nan 0.000 0.401 132 E N 3.546 123.698 120.200 -0.080 0.000 2.000 132 E HA -0.216 4.134 4.350 0.000 0.000 0.199 132 E C 0.756 177.311 176.600 -0.075 0.000 1.011 132 E CA 1.775 58.109 56.400 -0.110 0.000 0.836 132 E CB -0.538 29.129 29.700 -0.056 0.000 0.778 132 E HN 0.666 nan 8.360 nan 0.000 0.462 133 R N -2.019 118.458 120.500 -0.039 0.000 3.525 133 R HA -0.123 4.217 4.340 0.000 0.000 0.276 133 R C 0.478 176.765 176.300 -0.022 0.000 1.116 133 R CA 0.435 56.520 56.100 -0.024 0.000 0.745 133 R CB -2.194 28.092 30.300 -0.023 0.000 1.185 133 R HN 1.054 nan 8.270 nan 0.000 0.454 134 A N -1.601 121.206 122.820 -0.023 0.000 2.449 134 A HA 0.491 4.811 4.320 0.000 0.000 0.238 134 A C 1.218 178.841 177.584 0.066 0.000 1.009 134 A CA 0.727 52.755 52.037 -0.016 0.000 1.136 134 A CB 0.433 19.358 19.000 -0.125 0.000 1.152 134 A HN 0.847 nan 8.150 nan 0.000 0.469 135 G N -0.540 108.317 108.800 0.095 0.000 2.284 135 G HA2 -0.313 3.647 3.960 0.000 0.000 0.268 135 G HA3 -0.313 3.647 3.960 0.000 0.000 0.268 135 G C 0.191 175.272 174.900 0.301 0.000 0.980 135 G CA 1.603 46.818 45.100 0.192 0.000 0.631 135 G HN 2.226 nan 8.290 nan 0.000 0.548 136 Y N -3.146 117.214 120.300 0.100 0.000 2.609 136 Y HA 0.830 5.380 4.550 0.000 0.000 0.336 136 Y C -0.610 175.408 175.900 0.196 0.000 1.129 136 Y CA -1.081 57.094 58.100 0.125 0.000 1.040 136 Y CB 1.003 39.520 38.460 0.095 0.000 1.310 136 Y HN 0.535 nan 8.280 nan 0.000 0.460 137 H N 0.674 119.795 119.070 0.084 0.000 2.917 137 H HA 0.848 5.404 4.556 0.000 0.000 0.299 137 H C -1.775 173.610 175.328 0.096 0.000 1.418 137 H CA -0.029 56.018 56.048 -0.001 0.000 1.138 137 H CB 1.861 31.605 29.762 -0.030 0.000 1.830 137 H HN 1.262 nan 8.280 nan 0.000 0.514 138 A N 0.578 123.188 122.820 -0.349 0.000 2.581 138 A HA 0.736 5.056 4.320 0.000 0.000 0.290 138 A C -1.477 176.026 177.584 -0.135 0.000 1.119 138 A CA -0.065 51.910 52.037 -0.104 0.000 0.670 138 A CB 0.871 19.838 19.000 -0.056 0.000 1.280 138 A HN 1.336 nan 8.150 nan 0.000 0.425 139 V N -2.784 117.128 119.914 -0.003 0.000 3.048 139 V HA 0.985 5.105 4.120 0.000 0.000 0.303 139 V C -0.050 176.059 176.094 0.026 0.000 1.214 139 V CA 0.221 62.537 62.300 0.026 0.000 0.984 139 V CB 0.895 32.780 31.823 0.103 0.000 1.054 139 V HN 2.949 nan 8.190 nan 0.000 0.430 140 G N 2.233 111.044 108.800 0.019 0.000 2.354 140 G HA2 0.318 4.278 3.960 0.000 0.000 0.582 140 G HA3 0.318 4.278 3.960 0.000 0.000 0.582 140 G C 0.375 175.279 174.900 0.005 0.000 1.316 140 G CA 0.369 45.479 45.100 0.017 0.000 0.995 140 G HN 2.049 nan 8.290 nan 0.000 0.573 141 S N -0.658 115.045 115.700 0.005 0.000 2.359 141 S HA 0.000 4.470 4.470 0.000 0.000 0.223 141 S C 2.272 176.870 174.600 -0.004 0.000 1.039 141 S CA 2.265 60.465 58.200 0.000 0.000 1.042 141 S CB -0.510 62.689 63.200 -0.001 0.000 0.915 141 S HN 2.087 nan 8.310 nan 0.000 0.439 142 G N 1.332 110.129 108.800 -0.004 0.000 3.327 142 G HA2 0.257 4.217 3.960 0.000 0.000 0.240 142 G HA3 0.257 4.217 3.960 0.000 0.000 0.240 142 G C 1.230 176.126 174.900 -0.005 0.000 1.222 142 G CA 0.409 45.507 45.100 -0.005 0.000 0.871 142 G HN 0.633 nan 8.290 nan 0.000 0.525 143 S N 0.481 116.173 115.700 -0.013 0.000 2.345 143 S HA -0.081 4.389 4.470 0.000 0.000 0.220 143 S C 2.249 176.829 174.600 -0.033 0.000 1.031 143 S CA 0.629 58.809 58.200 -0.033 0.000 0.996 143 S CB -0.456 62.710 63.200 -0.057 0.000 0.882 143 S HN 0.265 nan 8.310 nan 0.000 0.445 144 L N 1.723 122.931 121.223 -0.026 0.000 2.081 144 L HA -0.160 4.180 4.340 0.000 0.000 0.212 144 L C 3.161 180.033 176.870 0.003 0.000 1.080 144 L CA 1.311 56.142 54.840 -0.015 0.000 0.754 144 L CB -1.004 41.049 42.059 -0.009 0.000 0.893 144 L HN 0.519 nan 8.230 nan 0.000 0.433 145 A N 0.080 122.904 122.820 0.005 0.000 1.825 145 A HA -0.144 4.176 4.320 0.000 0.000 0.214 145 A C 2.575 180.174 177.584 0.025 0.000 1.206 145 A CA 1.718 53.764 52.037 0.015 0.000 0.609 145 A CB -1.047 17.961 19.000 0.013 0.000 0.851 145 A HN 0.358 nan 8.150 nan 0.000 0.445 146 A N -0.480 122.355 122.820 0.026 0.000 1.892 146 A HA -0.121 4.199 4.320 0.000 0.000 0.218 146 A C 2.403 180.028 177.584 0.068 0.000 1.188 146 A CA 3.601 55.662 52.037 0.039 0.000 0.631 146 A CB -1.241 17.782 19.000 0.038 0.000 0.822 146 A HN 0.897 nan 8.150 nan 0.000 0.447 147 K N -0.571 119.873 120.400 0.073 0.000 2.160 147 K HA -0.149 4.171 4.320 0.000 0.000 0.206 147 K C 2.213 178.930 176.600 0.196 0.000 1.047 147 K CA 2.348 58.731 56.287 0.161 0.000 0.930 147 K CB -1.174 31.349 32.500 0.038 0.000 0.720 147 K HN 0.552 nan 8.250 nan 0.000 0.450 148 S N -0.185 115.571 115.700 0.092 0.000 2.377 148 S HA 0.181 4.651 4.470 0.000 0.000 0.223 148 S C 2.596 177.217 174.600 0.035 0.000 1.030 148 S CA 0.709 58.950 58.200 0.069 0.000 0.970 148 S CB -0.225 62.999 63.200 0.041 0.000 0.830 148 S HN 0.791 nan 8.310 nan 0.000 0.473 149 A N 1.960 124.792 122.820 0.020 0.000 1.908 149 A HA -0.085 4.235 4.320 0.000 0.000 0.218 149 A C 1.937 179.482 177.584 -0.066 0.000 1.181 149 A CA 1.300 53.332 52.037 -0.009 0.000 0.627 149 A CB -0.720 18.284 19.000 0.006 0.000 0.818 149 A HN 0.368 nan 8.150 nan 0.000 0.445 150 L N -0.195 120.960 121.223 -0.113 0.000 2.093 150 L HA -0.089 4.251 4.340 0.000 0.000 0.208 150 L C 2.223 178.833 176.870 -0.432 0.000 1.085 150 L CA 1.989 56.604 54.840 -0.375 0.000 0.755 150 L CB -1.246 40.409 42.059 -0.674 0.000 0.904 150 L HN 0.479 nan 8.230 nan 0.000 0.435 151 K N -0.681 119.640 120.400 -0.133 0.000 2.362 151 K HA -0.199 4.121 4.320 0.000 0.000 0.202 151 K C 1.543 178.124 176.600 -0.031 0.000 1.045 151 K CA 1.008 57.313 56.287 0.030 0.000 0.936 151 K CB 0.311 32.888 32.500 0.129 0.000 0.747 151 K HN 0.179 nan 8.250 nan 0.000 0.467 152 K N -0.078 120.279 120.400 -0.071 0.000 2.313 152 K HA 0.086 4.406 4.320 0.000 0.000 0.215 152 K C 1.753 178.308 176.600 -0.076 0.000 1.109 152 K CA 0.605 56.861 56.287 -0.051 0.000 0.895 152 K CB -0.481 32.001 32.500 -0.030 0.000 1.234 152 K HN 0.211 nan 8.250 nan 0.000 0.463 153 I N -1.202 119.314 120.570 -0.090 0.000 3.555 153 I HA 0.056 4.226 4.170 0.000 0.000 0.304 153 I C 0.178 176.227 176.117 -0.113 0.000 1.246 153 I CA 0.054 61.302 61.300 -0.086 0.000 1.220 153 I CB -1.108 36.851 38.000 -0.069 0.000 1.001 153 I HN -0.056 nan 8.210 nan 0.000 0.513 154 Y N 0.909 121.112 120.300 -0.162 0.000 2.462 154 Y HA 0.751 5.301 4.550 0.000 0.000 0.346 154 Y C -0.229 175.614 175.900 -0.096 0.000 0.976 154 Y CA -0.883 57.116 58.100 -0.169 0.000 1.044 154 Y CB 1.301 39.548 38.460 -0.356 0.000 1.230 154 Y HN 0.380 nan 8.280 nan 0.000 0.455 155 S N 3.073 118.750 115.700 -0.038 0.000 2.540 155 S HA 0.757 5.227 4.470 0.000 0.000 0.275 155 S C -3.063 171.561 174.600 0.039 0.000 1.123 155 S CA -1.405 56.798 58.200 0.005 0.000 0.907 155 S CB 1.606 64.807 63.200 0.001 0.000 1.081 155 S HN 0.678 nan 8.310 nan 0.000 0.476 156 P HA 0.079 nan 4.420 nan 0.000 0.279 156 P C 0.226 177.576 177.300 0.084 0.000 1.452 156 P CA 1.089 64.236 63.100 0.079 0.000 1.090 156 P CB -0.533 31.206 31.700 0.065 0.000 1.134 157 D N -0.854 119.599 120.400 0.090 0.000 6.956 157 D HA 0.207 4.847 4.640 0.000 0.000 0.144 157 D C 0.394 176.749 176.300 0.093 0.000 1.168 157 D CA 1.107 55.168 54.000 0.102 0.000 0.780 157 D CB -1.024 39.820 40.800 0.074 0.000 1.512 157 D HN 0.534 nan 8.370 nan 0.000 0.872 158 S N 0.572 116.346 115.700 0.124 0.000 2.671 158 S HA 0.589 5.059 4.470 0.000 0.000 0.277 158 S C -0.913 173.683 174.600 -0.007 0.000 1.165 158 S CA -0.834 57.396 58.200 0.050 0.000 0.822 158 S CB 1.614 64.825 63.200 0.018 0.000 1.150 158 S HN 0.445 nan 8.310 nan 0.000 0.479 159 D N 1.115 121.469 120.400 -0.077 0.000 2.390 159 D HA 0.150 4.790 4.640 0.000 0.000 0.236 159 D C 0.565 176.632 176.300 -0.388 0.000 1.189 159 D CA 0.130 54.040 54.000 -0.149 0.000 0.887 159 D CB 0.322 41.056 40.800 -0.109 0.000 1.198 159 D HN 0.740 nan 8.370 nan 0.000 0.444 160 E N 0.257 120.192 120.200 -0.442 0.000 2.403 160 E HA 0.006 4.356 4.350 0.000 0.000 0.187 160 E C 0.752 177.147 176.600 -0.342 0.000 1.073 160 E CA 0.145 56.126 56.400 -0.697 0.000 0.888 160 E CB 0.093 29.567 29.700 -0.378 0.000 1.035 160 E HN 0.555 nan 8.360 nan 0.000 0.471 161 E N -0.603 119.450 120.200 -0.244 0.000 2.414 161 E HA 0.032 4.382 4.350 0.000 0.000 0.208 161 E C 1.766 178.291 176.600 -0.125 0.000 0.820 161 E CA 0.470 56.784 56.400 -0.143 0.000 1.143 161 E CB -0.354 29.288 29.700 -0.098 0.000 1.150 161 E HN 0.140 nan 8.360 nan 0.000 0.540 162 T N 0.406 114.876 114.554 -0.140 0.000 2.732 162 T HA 0.118 4.468 4.350 0.000 0.000 0.261 162 T C 2.389 177.031 174.700 -0.096 0.000 1.040 162 T CA 1.735 63.776 62.100 -0.099 0.000 1.145 162 T CB -0.324 68.495 68.868 -0.082 0.000 0.866 162 T HN 0.535 nan 8.240 nan 0.000 0.427 163 A N 1.534 124.267 122.820 -0.146 0.000 1.858 163 A HA -0.010 4.310 4.320 0.000 0.000 0.216 163 A C 2.196 179.748 177.584 -0.054 0.000 1.190 163 A CA 1.274 53.259 52.037 -0.086 0.000 0.617 163 A CB -0.930 18.011 19.000 -0.098 0.000 0.827 163 A HN 0.406 nan 8.150 nan 0.000 0.443 164 L N -0.018 121.147 121.223 -0.095 0.000 2.261 164 L HA -0.141 4.199 4.340 0.000 0.000 0.216 164 L C 2.266 179.126 176.870 -0.016 0.000 1.114 164 L CA 2.422 57.240 54.840 -0.036 0.000 0.777 164 L CB -0.782 41.246 42.059 -0.052 0.000 0.910 164 L HN 0.502 nan 8.230 nan 0.000 0.440 165 R N 0.044 120.522 120.500 -0.036 0.000 2.057 165 R HA 0.028 4.368 4.340 0.000 0.000 0.229 165 R C 2.195 178.490 176.300 -0.008 0.000 1.136 165 R CA 1.646 57.733 56.100 -0.021 0.000 0.952 165 R CB -0.926 29.352 30.300 -0.037 0.000 0.848 165 R HN 0.320 nan 8.270 nan 0.000 0.430 166 A N 0.548 123.356 122.820 -0.020 0.000 2.024 166 A HA -0.035 4.285 4.320 0.000 0.000 0.220 166 A C 2.333 179.919 177.584 0.003 0.000 1.164 166 A CA 1.719 53.742 52.037 -0.022 0.000 0.643 166 A CB -0.980 17.992 19.000 -0.046 0.000 0.806 166 A HN 0.569 nan 8.150 nan 0.000 0.451 167 A N 0.411 123.245 122.820 0.024 0.000 1.832 167 A HA -0.056 4.264 4.320 0.000 0.000 0.214 167 A C 1.901 179.523 177.584 0.062 0.000 1.200 167 A CA 1.563 53.630 52.037 0.050 0.000 0.610 167 A CB -0.570 18.467 19.000 0.061 0.000 0.842 167 A HN 0.384 nan 8.150 nan 0.000 0.444 168 I N 0.443 121.055 120.570 0.069 0.000 2.530 168 I HA -0.223 3.947 4.170 0.000 0.000 0.257 168 I C 2.776 178.985 176.117 0.153 0.000 1.179 168 I CA 1.784 63.149 61.300 0.109 0.000 1.440 168 I CB -2.043 36.026 38.000 0.115 0.000 1.087 168 I HN 0.617 nan 8.210 nan 0.000 0.440 169 E N 1.522 121.781 120.200 0.099 0.000 2.008 169 E HA -0.203 4.147 4.350 0.000 0.000 0.191 169 E C 2.257 178.924 176.600 0.112 0.000 0.986 169 E CA 1.716 58.171 56.400 0.091 0.000 0.807 169 E CB -1.091 28.621 29.700 0.019 0.000 0.766 169 E HN 0.637 nan 8.360 nan 0.000 0.450 170 S N 0.198 115.936 115.700 0.062 0.000 2.400 170 S HA -0.043 4.427 4.470 0.000 0.000 0.232 170 S C 2.334 176.975 174.600 0.069 0.000 1.025 170 S CA 2.320 60.552 58.200 0.053 0.000 0.993 170 S CB -1.094 62.126 63.200 0.033 0.000 0.808 170 S HN 1.279 nan 8.310 nan 0.000 0.478 171 L N -0.839 120.430 121.223 0.076 0.000 2.551 171 L HA 0.345 4.685 4.340 0.000 0.000 0.228 171 L C 2.322 179.207 176.870 0.024 0.000 1.153 171 L CA 1.548 56.415 54.840 0.045 0.000 0.851 171 L CB -1.965 40.120 42.059 0.044 0.000 0.959 171 L HN 0.567 nan 8.230 nan 0.000 0.451 172 Y N -0.793 119.508 120.300 0.001 0.000 2.441 172 Y HA -0.001 4.549 4.550 0.000 0.000 0.288 172 Y C 2.414 178.310 175.900 -0.005 0.000 1.118 172 Y CA 0.828 58.926 58.100 -0.004 0.000 1.215 172 Y CB 0.581 39.039 38.460 -0.003 0.000 1.118 172 Y HN 0.387 nan 8.280 nan 0.000 0.547 173 D N -0.157 120.348 120.400 0.175 0.000 2.183 173 D HA -0.099 4.541 4.640 0.000 0.000 0.203 173 D C 2.133 178.465 176.300 0.053 0.000 0.969 173 D CA 1.132 55.194 54.000 0.104 0.000 0.842 173 D CB -0.241 40.600 40.800 0.069 0.000 0.957 173 D HN 0.398 nan 8.370 nan 0.000 0.484 174 A N 1.315 124.155 122.820 0.033 0.000 1.902 174 A HA -0.043 4.277 4.320 0.000 0.000 0.217 174 A C 2.326 179.904 177.584 -0.011 0.000 1.181 174 A CA 1.987 54.029 52.037 0.009 0.000 0.623 174 A CB -0.597 18.405 19.000 0.003 0.000 0.818 174 A HN 0.227 nan 8.150 nan 0.000 0.443 175 A N -0.282 122.515 122.820 -0.038 0.000 2.015 175 A HA -0.139 4.181 4.320 0.000 0.000 0.219 175 A C 1.739 179.301 177.584 -0.036 0.000 1.163 175 A CA 1.837 53.831 52.037 -0.072 0.000 0.646 175 A CB -0.496 18.399 19.000 -0.175 0.000 0.806 175 A HN 0.452 nan 8.150 nan 0.000 0.448 176 D N 0.714 121.116 120.400 0.005 0.000 2.084 176 D HA -0.082 4.558 4.640 0.000 0.000 0.194 176 D C 0.165 176.473 176.300 0.012 0.000 0.990 176 D CA 1.270 55.286 54.000 0.027 0.000 0.826 176 D CB -0.239 40.598 40.800 0.061 0.000 0.971 176 D HN 0.408 nan 8.370 nan 0.000 0.453 177 D N 0.615 121.022 120.400 0.011 0.000 3.071 177 D HA 0.161 4.801 4.640 0.000 0.000 0.259 177 D C -0.556 175.744 176.300 -0.000 0.000 1.331 177 D CA 0.025 54.028 54.000 0.006 0.000 0.861 177 D CB 0.305 41.111 40.800 0.010 0.000 1.059 177 D HN 0.062 nan 8.370 nan 0.000 0.486 178 D N -0.068 120.328 120.400 -0.007 0.000 2.192 178 D HA -0.095 4.545 4.640 0.000 0.000 0.200 178 D C 0.904 177.193 176.300 -0.019 0.000 1.281 178 D CA -0.314 53.680 54.000 -0.011 0.000 0.895 178 D CB 0.581 41.374 40.800 -0.010 0.000 1.643 178 D HN -0.094 nan 8.370 nan 0.000 0.510 179 S N 1.812 117.503 115.700 -0.016 0.000 2.507 179 S HA -0.007 4.463 4.470 0.000 0.000 0.235 179 S C 1.772 176.359 174.600 -0.022 0.000 0.988 179 S CA 0.888 59.076 58.200 -0.020 0.000 0.944 179 S CB 0.090 63.281 63.200 -0.015 0.000 0.762 179 S HN 0.452 nan 8.310 nan 0.000 0.526 180 A N 0.992 123.801 122.820 -0.018 0.000 2.072 180 A HA 0.227 4.547 4.320 0.000 0.000 0.216 180 A C 1.911 179.482 177.584 -0.021 0.000 1.156 180 A CA 1.104 53.132 52.037 -0.016 0.000 0.701 180 A CB -0.600 18.394 19.000 -0.009 0.000 0.816 180 A HN 0.537 nan 8.150 nan 0.000 0.458 181 T N -1.193 113.344 114.554 -0.029 0.000 2.759 181 T HA 0.488 4.838 4.350 0.000 0.000 0.181 181 T C 0.963 175.626 174.700 -0.062 0.000 0.682 181 T CA 0.706 62.782 62.100 -0.040 0.000 2.176 181 T CB -0.359 68.485 68.868 -0.039 0.000 2.720 181 T HN 1.355 nan 8.240 nan 0.000 0.380 182 G N 0.867 109.612 108.800 -0.091 0.000 3.030 182 G HA2 0.177 4.137 3.960 0.000 0.000 0.233 182 G HA3 0.177 4.137 3.960 0.000 0.000 0.233 182 G C 0.416 175.206 174.900 -0.183 0.000 1.091 182 G CA -0.016 45.007 45.100 -0.129 0.000 1.113 182 G HN 0.776 nan 8.290 nan 0.000 0.556 183 G N 1.028 109.678 108.800 -0.249 0.000 2.190 183 G HA2 0.366 4.326 3.960 0.000 0.000 0.295 183 G HA3 0.366 4.326 3.960 0.000 0.000 0.295 183 G C -1.413 173.269 174.900 -0.363 0.000 1.507 183 G CA 0.240 45.163 45.100 -0.295 0.000 1.034 183 G HN 0.547 nan 8.290 nan 0.000 0.483 184 P HA 0.339 nan 4.420 nan 0.000 0.260 184 P C -0.687 176.405 177.300 -0.346 0.000 1.185 184 P CA 1.112 64.016 63.100 -0.326 0.000 0.763 184 P CB 0.182 31.867 31.700 -0.024 0.000 0.776 185 D N 3.280 123.466 120.400 -0.357 0.000 2.438 185 D HA 0.232 4.872 4.640 0.000 0.000 0.257 185 D C 1.233 177.346 176.300 -0.312 0.000 1.148 185 D CA -0.479 53.365 54.000 -0.260 0.000 0.902 185 D CB -0.158 40.514 40.800 -0.213 0.000 1.062 185 D HN 0.247 nan 8.370 nan 0.000 0.518 186 L N 0.403 121.531 121.223 -0.158 0.000 2.042 186 L HA -0.105 4.235 4.340 0.000 0.000 0.210 186 L C 2.925 179.779 176.870 -0.028 0.000 1.076 186 L CA 1.724 56.529 54.840 -0.058 0.000 0.749 186 L CB -0.591 41.505 42.059 0.063 0.000 0.893 186 L HN 0.471 nan 8.230 nan 0.000 0.432 187 T N -0.548 113.986 114.554 -0.033 0.000 2.746 187 T HA -0.185 4.165 4.350 0.000 0.000 0.267 187 T C 2.401 177.086 174.700 -0.025 0.000 1.039 187 T CA 1.991 64.082 62.100 -0.015 0.000 1.142 187 T CB -0.282 68.577 68.868 -0.015 0.000 0.866 187 T HN 0.530 nan 8.240 nan 0.000 0.444 188 R N 0.460 120.921 120.500 -0.066 0.000 2.173 188 R HA 0.489 4.829 4.340 0.000 0.000 0.208 188 R C 2.001 178.268 176.300 -0.055 0.000 1.035 188 R CA 1.278 57.343 56.100 -0.059 0.000 1.004 188 R CB -0.983 29.272 30.300 -0.076 0.000 0.917 188 R HN 0.652 nan 8.270 nan 0.000 0.462 189 G N -2.188 106.534 108.800 -0.130 0.000 2.131 189 G HA2 0.184 4.144 3.960 0.000 0.000 0.223 189 G HA3 0.184 4.144 3.960 0.000 0.000 0.223 189 G C 0.386 175.189 174.900 -0.161 0.000 0.990 189 G CA 0.414 45.500 45.100 -0.023 0.000 0.671 189 G HN 1.480 nan 8.290 nan 0.000 0.521 190 I N 0.165 120.505 120.570 -0.383 0.000 2.291 190 I HA 0.793 4.963 4.170 0.000 0.000 0.292 190 I C 0.038 175.875 176.117 -0.466 0.000 1.064 190 I CA -1.220 59.917 61.300 -0.272 0.000 1.269 190 I CB -0.599 37.287 38.000 -0.190 0.000 1.418 190 I HN 0.278 nan 8.210 nan 0.000 0.485 191 Y N 5.418 125.709 120.300 -0.015 0.000 2.393 191 Y HA 0.649 5.199 4.550 0.000 0.000 0.341 191 Y C -1.851 174.040 175.900 -0.015 0.000 0.988 191 Y CA -2.944 55.150 58.100 -0.010 0.000 1.078 191 Y CB 1.167 39.629 38.460 0.002 0.000 1.203 191 Y HN 0.602 nan 8.280 nan 0.000 0.453 192 P HA -0.016 nan 4.420 nan 0.000 0.268 192 P C -0.533 176.805 177.300 0.064 0.000 1.189 192 P CA 0.262 63.400 63.100 0.063 0.000 0.771 192 P CB 0.470 32.209 31.700 0.066 0.000 0.822 193 T N 1.343 115.915 114.554 0.030 0.000 2.824 193 T HA 0.666 5.016 4.350 0.000 0.000 0.280 193 T C -0.234 174.476 174.700 0.016 0.000 0.995 193 T CA -0.203 61.903 62.100 0.010 0.000 1.009 193 T CB 1.111 69.961 68.868 -0.029 0.000 0.955 193 T HN 0.480 nan 8.240 nan 0.000 0.452 194 A N 2.381 125.210 122.820 0.015 0.000 2.485 194 A HA 0.950 5.270 4.320 0.000 0.000 0.292 194 A C -1.375 176.223 177.584 0.024 0.000 1.147 194 A CA -0.683 51.371 52.037 0.029 0.000 0.750 194 A CB 1.687 20.709 19.000 0.037 0.000 1.331 194 A HN 0.667 nan 8.150 nan 0.000 0.419 195 V N 0.635 120.577 119.914 0.046 0.000 2.882 195 V HA 0.555 4.675 4.120 0.000 0.000 0.295 195 V C -0.625 175.516 176.094 0.079 0.000 1.273 195 V CA -0.152 62.176 62.300 0.048 0.000 0.949 195 V CB 2.400 34.250 31.823 0.045 0.000 1.071 195 V HN 1.291 nan 8.190 nan 0.000 0.432 196 T N 3.096 117.693 114.554 0.073 0.000 2.829 196 T HA 0.878 5.228 4.350 0.000 0.000 0.280 196 T C -0.682 174.055 174.700 0.062 0.000 0.999 196 T CA -0.568 61.600 62.100 0.114 0.000 0.983 196 T CB 1.785 70.739 68.868 0.144 0.000 0.968 196 T HN 0.387 nan 8.240 nan 0.000 0.446 197 I N 1.756 122.361 120.570 0.058 0.000 2.603 197 I HA 0.739 4.910 4.170 0.000 0.000 0.300 197 I C 0.393 176.480 176.117 -0.049 0.000 1.017 197 I CA -0.671 60.627 61.300 -0.002 0.000 1.098 197 I CB 2.413 40.444 38.000 0.051 0.000 1.279 197 I HN 0.855 nan 8.210 nan 0.000 0.437 198 T N 1.759 116.203 114.554 -0.183 0.000 2.630 198 T HA 0.303 4.653 4.350 0.000 0.000 0.300 198 T C 0.572 174.710 174.700 -0.937 0.000 1.261 198 T CA 0.604 62.442 62.100 -0.437 0.000 1.060 198 T CB 0.950 69.687 68.868 -0.217 0.000 1.670 198 T HN 0.612 nan 8.240 nan 0.000 0.473 199 Q N -0.574 118.540 119.800 -1.143 0.000 2.437 199 Q HA 0.342 4.682 4.340 0.000 0.000 0.210 199 Q C 1.907 177.834 176.000 -0.121 0.000 0.972 199 Q CA 2.126 57.456 55.803 -0.789 0.000 0.903 199 Q CB -0.895 27.628 28.738 -0.357 0.000 0.967 199 Q HN 0.908 nan 8.270 nan 0.000 0.486 200 A N -1.482 121.226 122.820 -0.186 0.000 2.169 200 A HA 0.604 4.924 4.320 0.000 0.000 0.210 200 A C 1.438 178.825 177.584 -0.329 0.000 1.168 200 A CA 1.102 53.066 52.037 -0.121 0.000 0.813 200 A CB 0.137 19.073 19.000 -0.106 0.000 0.861 200 A HN 1.743 nan 8.150 nan 0.000 0.481 201 G N -1.931 106.537 108.800 -0.554 0.000 2.384 201 G HA2 0.486 4.446 3.960 0.000 0.000 0.668 201 G HA3 0.486 4.446 3.960 0.000 0.000 0.668 201 G C -0.290 174.380 174.900 -0.382 0.000 1.280 201 G CA -0.362 44.223 45.100 -0.860 0.000 0.992 201 G HN 1.433 nan 8.290 nan 0.000 0.512 202 A N -0.959 121.691 122.820 -0.284 0.000 2.309 202 A HA 0.862 5.182 4.320 0.000 0.000 0.298 202 A C 0.039 177.574 177.584 -0.081 0.000 1.165 202 A CA -0.004 51.965 52.037 -0.114 0.000 0.821 202 A CB 1.294 20.272 19.000 -0.037 0.000 1.102 202 A HN 1.980 nan 8.150 nan 0.000 0.500 203 V N 0.982 120.871 119.914 -0.043 0.000 2.808 203 V HA 0.599 4.719 4.120 0.000 0.000 0.308 203 V C 0.343 176.431 176.094 -0.010 0.000 1.099 203 V CA -0.248 62.033 62.300 -0.031 0.000 0.920 203 V CB 0.955 32.756 31.823 -0.038 0.000 1.014 203 V HN 1.236 nan 8.190 nan 0.000 0.425 204 H N 2.253 121.316 119.070 -0.011 0.000 2.800 204 H HA 0.646 5.202 4.556 0.000 0.000 0.291 204 H C 0.087 175.407 175.328 -0.012 0.000 1.076 204 H CA -0.405 55.637 56.048 -0.010 0.000 1.452 204 H CB 0.696 30.446 29.762 -0.019 0.000 1.461 204 H HN 0.676 nan 8.280 nan 0.000 0.488 205 V N 3.692 123.602 119.914 -0.006 0.000 2.901 205 V HA 0.096 4.216 4.120 0.000 0.000 0.307 205 V C 1.324 177.405 176.094 -0.020 0.000 1.084 205 V CA 0.446 62.739 62.300 -0.012 0.000 1.184 205 V CB 0.820 32.640 31.823 -0.005 0.000 0.941 205 V HN 1.157 nan 8.190 nan 0.000 0.493 206 S N 2.965 118.648 115.700 -0.029 0.000 2.593 206 S HA 0.333 4.803 4.470 0.000 0.000 0.269 206 S C 1.299 175.868 174.600 -0.052 0.000 1.334 206 S CA 0.102 58.279 58.200 -0.038 0.000 1.015 206 S CB 1.223 64.399 63.200 -0.041 0.000 0.912 206 S HN 0.963 nan 8.310 nan 0.000 0.541 207 E N 0.704 120.868 120.200 -0.061 0.000 2.204 207 E HA -0.006 4.344 4.350 0.000 0.000 0.195 207 E C 2.117 178.614 176.600 -0.172 0.000 0.990 207 E CA 1.770 58.113 56.400 -0.096 0.000 0.821 207 E CB -1.776 27.880 29.700 -0.074 0.000 0.750 207 E HN 0.981 nan 8.360 nan 0.000 0.477 208 E N 0.331 120.453 120.200 -0.129 0.000 2.016 208 E HA -0.108 4.242 4.350 0.000 0.000 0.190 208 E C 2.375 178.900 176.600 -0.125 0.000 0.985 208 E CA 1.479 57.795 56.400 -0.139 0.000 0.802 208 E CB -1.427 28.219 29.700 -0.091 0.000 0.762 208 E HN 0.504 nan 8.360 nan 0.000 0.448 209 T N 0.710 115.213 114.554 -0.085 0.000 2.969 209 T HA -0.129 4.221 4.350 0.000 0.000 0.271 209 T C 1.767 176.430 174.700 -0.062 0.000 1.127 209 T CA 1.618 63.680 62.100 -0.064 0.000 1.102 209 T CB -0.278 68.562 68.868 -0.046 0.000 0.855 209 T HN 0.541 nan 8.240 nan 0.000 0.536 210 T N 0.905 115.405 114.554 -0.090 0.000 3.045 210 T HA 0.004 4.354 4.350 0.000 0.000 0.239 210 T C 2.485 177.128 174.700 -0.095 0.000 1.008 210 T CA 0.791 62.857 62.100 -0.057 0.000 1.143 210 T CB -0.218 68.639 68.868 -0.019 0.000 0.894 210 T HN 0.556 nan 8.240 nan 0.000 0.451 211 S N 2.373 117.860 115.700 -0.355 0.000 2.356 211 S HA -0.064 4.406 4.470 0.000 0.000 0.223 211 S C 2.135 176.653 174.600 -0.137 0.000 1.032 211 S CA 1.535 59.415 58.200 -0.534 0.000 1.005 211 S CB -0.878 61.623 63.200 -1.164 0.000 0.867 211 S HN 0.599 nan 8.310 nan 0.000 0.449 212 E N 0.784 120.906 120.200 -0.130 0.000 2.526 212 E HA 0.508 4.858 4.350 0.000 0.000 0.198 212 E C 1.790 178.373 176.600 -0.028 0.000 1.091 212 E CA 0.842 57.207 56.400 -0.058 0.000 0.880 212 E CB -1.353 28.309 29.700 -0.062 0.000 0.873 212 E HN 1.000 nan 8.360 nan 0.000 0.527 213 L N -1.818 119.395 121.223 -0.016 0.000 2.500 213 L HA 0.784 5.124 4.340 0.000 0.000 0.219 213 L C 2.778 179.671 176.870 0.038 0.000 1.057 213 L CA 1.291 56.133 54.840 0.002 0.000 0.854 213 L CB -0.766 41.292 42.059 -0.002 0.000 1.078 213 L HN 0.569 nan 8.230 nan 0.000 0.480 214 A N 0.213 123.090 122.820 0.094 0.000 1.970 214 A HA 0.153 4.473 4.320 0.000 0.000 0.216 214 A C 2.622 180.269 177.584 0.106 0.000 1.170 214 A CA 1.777 53.909 52.037 0.158 0.000 0.645 214 A CB -0.664 18.527 19.000 0.317 0.000 0.816 214 A HN 0.840 nan 8.150 nan 0.000 0.447 215 R N -0.763 119.794 120.500 0.096 0.000 2.115 215 R HA -0.075 4.265 4.340 0.000 0.000 0.230 215 R C 2.461 178.765 176.300 0.006 0.000 1.111 215 R CA 2.283 58.417 56.100 0.058 0.000 0.976 215 R CB -1.686 28.646 30.300 0.053 0.000 0.870 215 R HN 0.719 nan 8.270 nan 0.000 0.445 216 R N 0.043 120.542 120.500 -0.002 0.000 2.090 216 R HA 0.263 4.603 4.340 0.000 0.000 0.228 216 R C 2.823 179.096 176.300 -0.044 0.000 1.110 216 R CA 1.947 58.034 56.100 -0.022 0.000 0.973 216 R CB -1.707 28.581 30.300 -0.019 0.000 0.869 216 R HN 0.893 nan 8.270 nan 0.000 0.440 217 I N 0.178 120.717 120.570 -0.052 0.000 2.179 217 I HA 0.135 4.305 4.170 0.000 0.000 0.242 217 I C 1.746 177.758 176.117 -0.175 0.000 1.088 217 I CA 1.125 62.364 61.300 -0.103 0.000 1.357 217 I CB -1.035 36.906 38.000 -0.098 0.000 1.051 217 I HN 0.220 nan 8.210 nan 0.000 0.409 218 V N 2.492 122.289 119.914 -0.196 0.000 2.479 218 V HA 0.397 4.517 4.120 0.000 0.000 0.284 218 V C 1.072 177.090 176.094 -0.127 0.000 0.981 218 V CA 0.121 62.291 62.300 -0.216 0.000 1.139 218 V CB -2.131 29.611 31.823 -0.134 0.000 0.947 218 V HN 2.117 nan 8.190 nan 0.000 0.468 219 A N 0.000 122.742 122.820 -0.131 0.000 2.254 219 A HA 0.000 4.320 4.320 0.000 0.000 0.244 219 A CA 0.000 51.987 52.037 -0.082 0.000 0.836 219 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486