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 2wp9_1_J DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCTSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 R N 2.407 122.908 120.500 0.001 0.000 2.357 2 R HA 0.785 5.125 4.340 -0.000 0.000 0.296 2 R C -1.684 174.602 176.300 -0.023 0.000 1.052 2 R CA -0.423 55.680 56.100 0.005 0.000 0.988 2 R CB 0.851 31.153 30.300 0.003 0.000 1.025 2 R HN 0.880 nan 8.270 nan 0.000 0.469 3 L N 3.556 124.769 121.223 -0.016 0.000 2.329 3 L HA 0.440 4.780 4.340 -0.000 0.000 0.279 3 L C -0.426 176.334 176.870 -0.183 0.000 1.014 3 L CA -0.601 54.157 54.840 -0.138 0.000 0.814 3 L CB 2.100 44.092 42.059 -0.111 0.000 1.257 3 L HN 0.630 nan 8.230 nan 0.000 0.424 4 E N 2.480 122.464 120.200 -0.361 0.000 2.210 4 E HA 0.539 4.889 4.350 -0.000 0.000 0.266 4 E C -1.572 174.778 176.600 -0.417 0.000 0.883 4 E CA -0.476 55.785 56.400 -0.232 0.000 0.761 4 E CB 2.208 31.852 29.700 -0.092 0.000 1.156 4 E HN 0.223 nan 8.360 nan 0.000 0.412 5 F N 0.670 120.675 119.950 0.092 0.000 2.522 5 F HA 0.403 4.930 4.527 -0.000 0.000 0.324 5 F C 0.409 176.290 175.800 0.136 0.000 1.077 5 F CA -0.902 57.155 58.000 0.095 0.000 0.944 5 F CB 2.182 41.229 39.000 0.079 0.000 1.175 5 F HN 0.216 nan 8.300 nan 0.000 0.468 6 S N 3.637 119.508 115.700 0.284 0.000 2.594 6 S HA 0.683 5.153 4.470 -0.000 0.000 0.322 6 S C -0.889 173.856 174.600 0.241 0.000 1.085 6 S CA -0.428 57.910 58.200 0.229 0.000 1.116 6 S CB -0.226 63.055 63.200 0.135 0.000 0.979 6 S HN 0.477 nan 8.310 nan 0.000 0.465 7 I N 4.379 125.123 120.570 0.290 0.000 2.441 7 I HA 0.339 4.509 4.170 -0.000 0.000 0.295 7 I C -0.512 175.757 176.117 0.254 0.000 0.994 7 I CA -1.128 60.314 61.300 0.235 0.000 1.144 7 I CB 1.480 39.557 38.000 0.128 0.000 1.314 7 I HN 0.596 nan 8.210 nan 0.000 0.445 8 Y N 6.255 126.613 120.300 0.098 0.000 2.465 8 Y HA 0.217 4.767 4.550 0.000 0.000 0.331 8 Y C -0.089 175.883 175.900 0.121 0.000 1.102 8 Y CA 0.024 58.180 58.100 0.093 0.000 1.358 8 Y CB 0.291 38.788 38.460 0.060 0.000 1.213 8 Y HN 0.432 nan 8.280 nan 0.000 0.525 9 R N 5.763 126.273 120.500 0.016 0.000 2.670 9 R HA 0.392 4.732 4.340 -0.000 0.000 0.289 9 R C -2.077 174.275 176.300 0.087 0.000 0.965 9 R CA -1.190 54.972 56.100 0.104 0.000 0.899 9 R CB 1.719 32.068 30.300 0.083 0.000 1.173 9 R HN 0.818 nan 8.270 nan 0.000 0.456 10 Y N 1.668 121.994 120.300 0.043 0.000 2.333 10 Y HA 0.267 4.817 4.550 -0.000 0.000 0.319 10 Y C -1.741 174.192 175.900 0.055 0.000 1.200 10 Y CA -0.853 57.264 58.100 0.030 0.000 1.084 10 Y CB 1.483 39.992 38.460 0.083 0.000 1.268 10 Y HN 0.633 nan 8.280 nan 0.000 0.422 11 N N 8.299 126.623 118.700 -0.627 0.000 2.461 11 N HA 0.457 5.197 4.740 -0.000 0.000 0.284 11 N C -2.553 172.511 175.510 -0.745 0.000 1.049 11 N CA -2.565 50.163 53.050 -0.536 0.000 0.889 11 N CB 2.777 41.131 38.487 -0.222 0.000 1.365 11 N HN 0.375 nan 8.380 nan 0.000 0.499 12 P HA -0.001 nan 4.420 nan 0.000 0.226 12 P C -0.199 176.992 177.300 -0.181 0.000 1.153 12 P CA 0.928 63.783 63.100 -0.408 0.000 0.777 12 P CB 0.493 32.145 31.700 -0.080 0.000 0.794 13 D N -1.037 119.270 120.400 -0.155 0.000 2.340 13 D HA 0.037 4.677 4.640 -0.000 0.000 0.220 13 D C 1.586 177.836 176.300 -0.085 0.000 1.039 13 D CA 0.296 54.243 54.000 -0.087 0.000 0.866 13 D CB 0.527 41.290 40.800 -0.061 0.000 0.913 13 D HN 0.127 nan 8.370 nan 0.000 0.523 14 V N -0.177 119.663 119.914 -0.122 0.000 3.103 14 V HA 0.039 4.159 4.120 -0.000 0.000 0.229 14 V C 0.277 176.322 176.094 -0.082 0.000 1.304 14 V CA 0.219 62.465 62.300 -0.090 0.000 1.298 14 V CB 0.891 32.660 31.823 -0.089 0.000 1.093 14 V HN -0.033 nan 8.190 nan 0.000 0.489 15 D N 0.984 121.305 120.400 -0.131 0.000 2.210 15 D HA 0.179 4.819 4.640 -0.000 0.000 0.249 15 D C 0.219 176.531 176.300 0.020 0.000 1.062 15 D CA -0.157 53.807 54.000 -0.060 0.000 0.891 15 D CB 2.161 42.925 40.800 -0.060 0.000 1.186 15 D HN 0.055 nan 8.370 nan 0.000 0.432 16 D N 0.651 121.083 120.400 0.054 0.000 2.103 16 D HA 0.019 4.659 4.640 -0.000 0.000 0.199 16 D C 0.252 176.638 176.300 0.144 0.000 0.978 16 D CA 0.842 54.889 54.000 0.078 0.000 0.829 16 D CB 0.537 41.362 40.800 0.042 0.000 0.981 16 D HN 0.495 nan 8.370 nan 0.000 0.464 17 A N -0.576 122.328 122.820 0.140 0.000 2.564 17 A HA 0.637 4.957 4.320 -0.000 0.000 0.288 17 A C -2.633 175.038 177.584 0.145 0.000 1.164 17 A CA -1.068 51.046 52.037 0.128 0.000 0.712 17 A CB 0.866 19.886 19.000 0.032 0.000 1.303 17 A HN -0.151 nan 8.150 nan 0.000 0.418 18 P HA 0.435 nan 4.420 nan 0.000 0.270 18 P C -0.798 176.384 177.300 -0.197 0.000 1.223 18 P CA -0.009 62.996 63.100 -0.158 0.000 0.785 18 P CB 0.361 31.790 31.700 -0.452 0.000 0.923 19 R N 0.197 120.532 120.500 -0.274 0.000 2.710 19 R HA 0.677 5.017 4.340 -0.000 0.000 0.270 19 R C -1.136 175.057 176.300 -0.178 0.000 1.021 19 R CA -0.987 55.010 56.100 -0.171 0.000 0.889 19 R CB 0.843 31.098 30.300 -0.075 0.000 1.243 19 R HN 0.139 nan 8.270 nan 0.000 0.464 20 M N 1.871 121.426 119.600 -0.076 0.000 2.264 20 M HA 0.322 4.802 4.480 -0.000 0.000 0.352 20 M C -0.461 175.858 176.300 0.031 0.000 1.173 20 M CA -0.235 55.069 55.300 0.007 0.000 1.075 20 M CB 1.274 33.898 32.600 0.040 0.000 1.621 20 M HN 0.709 nan 8.290 nan 0.000 0.457 21 Q N 1.584 121.439 119.800 0.091 0.000 2.353 21 Q HA 0.335 4.675 4.340 -0.000 0.000 0.268 21 Q C -1.378 174.665 176.000 0.072 0.000 1.045 21 Q CA -0.698 55.127 55.803 0.037 0.000 0.811 21 Q CB 1.997 30.739 28.738 0.007 0.000 1.305 21 Q HN 0.533 nan 8.270 nan 0.000 0.447 22 D N 2.319 122.691 120.400 -0.047 0.000 2.345 22 D HA 0.257 4.897 4.640 -0.000 0.000 0.247 22 D C -1.191 175.040 176.300 -0.115 0.000 1.108 22 D CA 0.679 54.684 54.000 0.009 0.000 0.894 22 D CB 0.525 41.318 40.800 -0.012 0.000 1.203 22 D HN 0.374 nan 8.370 nan 0.000 0.430 23 Y N -0.294 120.092 120.300 0.143 0.000 2.504 23 Y HA 0.313 4.863 4.550 0.000 0.000 0.344 23 Y C 0.257 176.293 175.900 0.226 0.000 1.023 23 Y CA -0.677 57.523 58.100 0.167 0.000 1.020 23 Y CB 2.354 40.912 38.460 0.163 0.000 1.282 23 Y HN 0.079 nan 8.280 nan 0.000 0.454 24 T N 3.671 118.418 114.554 0.322 0.000 2.885 24 T HA 0.671 5.021 4.350 -0.000 0.000 0.285 24 T C -1.849 173.008 174.700 0.262 0.000 1.019 24 T CA -0.576 61.670 62.100 0.243 0.000 1.010 24 T CB 1.378 70.321 68.868 0.125 0.000 1.022 24 T HN 0.371 nan 8.240 nan 0.000 0.466 25 L N 2.924 124.292 121.223 0.242 0.000 2.541 25 L HA 0.407 4.747 4.340 -0.000 0.000 0.266 25 L C -0.836 176.112 176.870 0.131 0.000 0.966 25 L CA -0.517 54.445 54.840 0.204 0.000 0.871 25 L CB 1.703 43.941 42.059 0.299 0.000 1.232 25 L HN 0.450 nan 8.230 nan 0.000 0.408 26 E N 3.417 123.669 120.200 0.088 0.000 2.417 26 E HA 0.461 4.811 4.350 -0.000 0.000 0.261 26 E C -0.308 176.327 176.600 0.058 0.000 1.000 26 E CA 0.159 56.594 56.400 0.059 0.000 0.919 26 E CB 1.194 30.921 29.700 0.044 0.000 0.955 26 E HN 0.631 nan 8.360 nan 0.000 0.455 27 A N 3.236 126.084 122.820 0.047 0.000 2.356 27 A HA 0.293 4.613 4.320 -0.000 0.000 0.323 27 A C -0.316 177.285 177.584 0.028 0.000 1.119 27 A CA -0.816 51.247 52.037 0.043 0.000 0.790 27 A CB 1.139 20.166 19.000 0.046 0.000 1.273 27 A HN 0.458 nan 8.150 nan 0.000 0.452 28 D N 0.560 120.974 120.400 0.024 0.000 2.383 28 D HA 0.093 4.733 4.640 -0.000 0.000 0.252 28 D C 0.995 177.303 176.300 0.013 0.000 1.166 28 D CA 0.284 54.294 54.000 0.017 0.000 0.879 28 D CB 1.119 41.928 40.800 0.015 0.000 1.164 28 D HN 0.636 nan 8.370 nan 0.000 0.462 29 E N 2.213 122.419 120.200 0.010 0.000 2.017 29 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 29 E C 1.751 178.354 176.600 0.005 0.000 0.997 29 E CA 1.264 57.667 56.400 0.006 0.000 0.804 29 E CB -0.243 29.459 29.700 0.004 0.000 0.757 29 E HN 0.647 nan 8.360 nan 0.000 0.448 30 G N 0.412 109.215 108.800 0.005 0.000 2.807 30 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.207 30 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.207 30 G C 0.502 175.405 174.900 0.005 0.000 1.151 30 G CA -0.049 45.053 45.100 0.004 0.000 0.800 30 G HN -0.011 nan 8.290 nan 0.000 0.523 31 R N 0.311 120.814 120.500 0.006 0.000 2.604 31 R HA 0.274 4.614 4.340 -0.000 0.000 0.281 31 R C -2.403 173.902 176.300 0.008 0.000 1.020 31 R CA -0.629 55.475 56.100 0.007 0.000 0.899 31 R CB 1.797 32.102 30.300 0.008 0.000 1.205 31 R HN -0.010 nan 8.270 nan 0.000 0.450 32 D N 5.642 126.046 120.400 0.007 0.000 2.392 32 D HA 0.268 4.908 4.640 -0.000 0.000 0.228 32 D C 0.227 176.532 176.300 0.009 0.000 1.074 32 D CA -0.425 53.579 54.000 0.008 0.000 0.838 32 D CB 0.790 41.592 40.800 0.004 0.000 1.067 32 D HN 0.528 nan 8.370 nan 0.000 0.511 33 M N 0.922 120.531 119.600 0.015 0.000 2.369 33 M HA 0.516 4.996 4.480 -0.000 0.000 0.291 33 M C -0.090 176.216 176.300 0.011 0.000 1.178 33 M CA -0.845 54.462 55.300 0.013 0.000 0.996 33 M CB 1.237 33.847 32.600 0.018 0.000 1.472 33 M HN -0.022 nan 8.290 nan 0.000 0.496 34 M N 1.433 121.033 119.600 0.001 0.000 2.359 34 M HA 0.221 4.701 4.480 -0.000 0.000 0.322 34 M C 0.729 177.019 176.300 -0.018 0.000 1.166 34 M CA -0.620 54.675 55.300 -0.009 0.000 1.067 34 M CB 1.126 33.716 32.600 -0.018 0.000 1.523 34 M HN 0.962 nan 8.290 nan 0.000 0.467 35 L N 2.456 123.665 121.223 -0.024 0.000 2.079 35 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 35 L C 1.823 178.607 176.870 -0.143 0.000 1.081 35 L CA 1.734 56.546 54.840 -0.046 0.000 0.752 35 L CB -0.728 41.307 42.059 -0.040 0.000 0.896 35 L HN 0.727 nan 8.230 nan 0.000 0.433 36 L N -0.443 120.699 121.223 -0.135 0.000 2.083 36 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 36 L C 2.085 178.870 176.870 -0.142 0.000 1.083 36 L CA 1.879 56.614 54.840 -0.174 0.000 0.752 36 L CB -0.965 41.041 42.059 -0.089 0.000 0.899 36 L HN 0.359 nan 8.230 nan 0.000 0.433 37 D N -0.129 120.222 120.400 -0.081 0.000 2.123 37 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 37 D C 2.124 178.374 176.300 -0.084 0.000 0.992 37 D CA 1.571 55.540 54.000 -0.052 0.000 0.833 37 D CB -0.101 40.686 40.800 -0.021 0.000 0.954 37 D HN 0.530 nan 8.370 nan 0.000 0.455 38 A N 1.029 123.776 122.820 -0.122 0.000 1.873 38 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 38 A C 2.465 179.843 177.584 -0.343 0.000 1.186 38 A CA 0.743 52.668 52.037 -0.185 0.000 0.616 38 A CB -0.826 18.077 19.000 -0.162 0.000 0.823 38 A HN 0.152 nan 8.150 nan 0.000 0.442 39 L N -0.573 120.379 121.223 -0.451 0.000 1.990 39 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 39 L C 2.557 179.263 176.870 -0.273 0.000 1.072 39 L CA 1.707 56.176 54.840 -0.618 0.000 0.755 39 L CB -0.626 40.761 42.059 -1.119 0.000 0.889 39 L HN 0.386 nan 8.230 nan 0.000 0.432 40 I N -0.697 119.816 120.570 -0.095 0.000 2.194 40 I HA -0.357 3.813 4.170 -0.000 0.000 0.246 40 I C 2.714 178.858 176.117 0.045 0.000 1.093 40 I CA 1.447 62.821 61.300 0.123 0.000 1.355 40 I CB -0.278 37.778 38.000 0.093 0.000 1.046 40 I HN 0.368 nan 8.210 nan 0.000 0.413 41 Q N 0.186 119.969 119.800 -0.028 0.000 2.079 41 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 41 Q C 2.435 178.419 176.000 -0.027 0.000 0.974 41 Q CA 1.237 57.028 55.803 -0.020 0.000 0.840 41 Q CB -0.122 28.602 28.738 -0.023 0.000 0.898 41 Q HN 0.537 nan 8.270 nan 0.000 0.430 42 L N 0.783 121.942 121.223 -0.107 0.000 2.079 42 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 42 L C 2.522 179.384 176.870 -0.013 0.000 1.081 42 L CA 1.311 56.077 54.840 -0.122 0.000 0.752 42 L CB -0.392 41.422 42.059 -0.408 0.000 0.896 42 L HN 0.199 nan 8.230 nan 0.000 0.433 43 K N 0.324 120.744 120.400 0.034 0.000 2.148 43 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 43 K C 1.869 178.499 176.600 0.050 0.000 1.050 43 K CA 1.071 57.403 56.287 0.076 0.000 0.942 43 K CB 0.108 32.681 32.500 0.121 0.000 0.724 43 K HN 0.333 nan 8.250 nan 0.000 0.446 44 E N 0.336 120.561 120.200 0.042 0.000 2.118 44 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 44 E C 1.863 178.488 176.600 0.041 0.000 0.992 44 E CA 1.500 57.920 56.400 0.034 0.000 0.804 44 E CB 0.061 29.778 29.700 0.028 0.000 0.741 44 E HN 0.287 nan 8.360 nan 0.000 0.458 45 K N 0.661 121.095 120.400 0.056 0.000 2.242 45 K HA -0.062 4.258 4.320 -0.000 0.000 0.200 45 K C 0.194 176.850 176.600 0.093 0.000 1.050 45 K CA 0.901 57.231 56.287 0.071 0.000 0.981 45 K CB 0.576 33.127 32.500 0.083 0.000 0.795 45 K HN -0.129 nan 8.250 nan 0.000 0.477 46 D N 0.705 121.179 120.400 0.123 0.000 2.438 46 D HA 0.254 4.894 4.640 -0.000 0.000 0.257 46 D C -2.212 174.143 176.300 0.092 0.000 1.148 46 D CA -2.681 51.400 54.000 0.135 0.000 0.902 46 D CB 1.803 42.761 40.800 0.264 0.000 1.062 46 D HN -0.079 nan 8.370 nan 0.000 0.518 47 P HA -0.110 nan 4.420 nan 0.000 0.223 47 P C 1.122 178.430 177.300 0.013 0.000 1.144 47 P CA 0.808 63.923 63.100 0.024 0.000 0.783 47 P CB 0.182 31.890 31.700 0.013 0.000 0.771 48 S N -1.629 114.092 115.700 0.035 0.000 2.562 48 S HA 0.014 4.484 4.470 -0.000 0.000 0.221 48 S C 0.734 175.358 174.600 0.039 0.000 0.975 48 S CA -0.238 57.977 58.200 0.026 0.000 0.918 48 S CB -1.003 62.217 63.200 0.032 0.000 0.772 48 S HN -0.020 nan 8.310 nan 0.000 0.531 49 L N 3.362 124.624 121.223 0.066 0.000 2.456 49 L HA 0.411 4.751 4.340 -0.000 0.000 0.277 49 L C -0.483 176.404 176.870 0.028 0.000 1.124 49 L CA 0.273 55.171 54.840 0.098 0.000 0.880 49 L CB 0.341 42.472 42.059 0.121 0.000 1.192 49 L HN 0.114 nan 8.230 nan 0.000 0.463 50 S N 5.964 121.681 115.700 0.028 0.000 2.489 50 S HA 0.822 5.292 4.470 -0.000 0.000 0.291 50 S C -0.772 173.845 174.600 0.028 0.000 1.151 50 S CA -0.332 57.807 58.200 -0.101 0.000 1.082 50 S CB 0.752 63.922 63.200 -0.049 0.000 1.019 50 S HN 0.491 nan 8.310 nan 0.000 0.492 51 F N -0.562 119.376 119.950 -0.020 0.000 2.693 51 F HA 0.627 5.154 4.527 -0.000 0.000 0.309 51 F C -0.718 175.067 175.800 -0.024 0.000 1.129 51 F CA -1.461 56.523 58.000 -0.027 0.000 0.948 51 F CB 0.990 39.959 39.000 -0.051 0.000 1.315 51 F HN 0.252 nan 8.300 nan 0.000 0.447 52 R N 1.826 122.429 120.500 0.172 0.000 2.457 52 R HA 0.791 5.131 4.340 -0.000 0.000 0.284 52 R C -0.582 175.825 176.300 0.179 0.000 1.024 52 R CA -0.997 55.158 56.100 0.092 0.000 1.025 52 R CB 1.459 31.794 30.300 0.058 0.000 1.063 52 R HN 0.874 nan 8.270 nan 0.000 0.493 53 R N -0.026 120.538 120.500 0.108 0.000 2.753 53 R HA 0.245 4.585 4.340 -0.000 0.000 0.272 53 R C -1.382 174.952 176.300 0.057 0.000 1.034 53 R CA -0.551 55.615 56.100 0.110 0.000 0.869 53 R CB 1.004 31.424 30.300 0.200 0.000 1.264 53 R HN 0.688 nan 8.270 nan 0.000 0.481 54 S N -0.154 115.571 115.700 0.042 0.000 5.084 54 S HA -0.006 4.464 4.470 -0.000 0.000 0.156 54 S C 1.437 176.049 174.600 0.020 0.000 1.073 54 S CA 0.609 58.824 58.200 0.026 0.000 1.336 54 S CB -0.831 62.380 63.200 0.018 0.000 1.919 54 S HN 0.920 nan 8.310 nan 0.000 0.624 55 C N 5.297 124.606 119.300 0.015 0.000 2.432 55 C HA 0.336 4.796 4.460 -0.000 0.000 0.282 55 C C 1.701 176.696 174.990 0.009 0.000 1.388 55 C CA 1.269 60.293 59.018 0.010 0.000 1.777 55 C CB -1.355 26.388 27.740 0.006 0.000 1.882 55 C HN 0.933 nan 8.230 nan 0.000 0.520 56 R N 2.498 123.005 120.500 0.011 0.000 3.741 56 R HA -0.267 4.073 4.340 -0.000 0.000 0.292 56 R C 0.148 176.448 176.300 -0.000 0.000 1.176 56 R CA 2.278 58.382 56.100 0.007 0.000 0.794 56 R CB -3.003 27.304 30.300 0.012 0.000 1.213 56 R HN 0.952 nan 8.270 nan 0.000 0.494 57 E N -2.057 118.141 120.200 -0.003 0.000 2.862 57 E HA 0.300 4.650 4.350 -0.000 0.000 0.204 57 E C 0.722 177.316 176.600 -0.011 0.000 0.966 57 E CA -0.191 56.205 56.400 -0.006 0.000 1.257 57 E CB 0.113 29.811 29.700 -0.003 0.000 1.053 57 E HN 0.567 nan 8.360 nan 0.000 0.487 58 G N 0.804 109.596 108.800 -0.014 0.000 2.176 58 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 58 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 58 G C 0.644 175.530 174.900 -0.024 0.000 1.024 58 G CA 0.497 45.584 45.100 -0.021 0.000 0.755 58 G HN 0.280 nan 8.290 nan 0.000 0.507 59 V N -0.727 119.177 119.914 -0.018 0.000 3.359 59 V HA -0.009 4.111 4.120 -0.000 0.000 0.245 59 V C 2.752 178.838 176.094 -0.014 0.000 1.247 59 V CA 1.593 63.882 62.300 -0.019 0.000 1.145 59 V CB 0.223 32.040 31.823 -0.012 0.000 0.906 59 V HN 1.094 nan 8.190 nan 0.000 0.464 60 C N 0.618 119.914 119.300 -0.007 0.000 2.563 60 C HA 0.494 4.954 4.460 -0.000 0.000 0.268 60 C C 2.093 177.082 174.990 -0.000 0.000 1.365 60 C CA 0.194 59.212 59.018 0.000 0.000 1.754 60 C CB -0.557 27.188 27.740 0.007 0.000 1.932 60 C HN 0.934 nan 8.230 nan 0.000 0.536 61 G N 1.046 109.839 108.800 -0.012 0.000 2.155 61 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 61 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 61 G C 0.979 175.868 174.900 -0.019 0.000 0.983 61 G CA 0.803 45.889 45.100 -0.023 0.000 0.676 61 G HN 0.586 nan 8.290 nan 0.000 0.528 62 S N 0.665 116.365 115.700 -0.001 0.000 2.355 62 S HA -0.020 4.450 4.470 -0.000 0.000 0.222 62 S C 1.487 176.090 174.600 0.005 0.000 1.031 62 S CA 1.542 59.750 58.200 0.013 0.000 0.993 62 S CB -0.096 63.122 63.200 0.029 0.000 0.859 62 S HN 0.846 nan 8.310 nan 0.000 0.453 63 D N 0.842 121.241 120.400 -0.001 0.000 3.163 63 D HA 0.245 4.885 4.640 -0.000 0.000 0.284 63 D C 0.213 176.491 176.300 -0.037 0.000 1.368 63 D CA -0.335 53.665 54.000 0.001 0.000 0.895 63 D CB -0.378 40.432 40.800 0.017 0.000 1.061 63 D HN 0.169 nan 8.370 nan 0.000 0.496 64 G N 0.663 109.428 108.800 -0.059 0.000 2.361 64 G HA2 0.479 4.439 3.960 -0.000 0.000 0.260 64 G HA3 0.479 4.439 3.960 -0.000 0.000 0.260 64 G C -0.293 174.561 174.900 -0.077 0.000 1.261 64 G CA -0.253 44.799 45.100 -0.081 0.000 0.897 64 G HN 0.364 nan 8.290 nan 0.000 0.499 65 L N 1.372 122.552 121.223 -0.071 0.000 2.341 65 L HA 0.438 4.777 4.340 -0.000 0.000 0.254 65 L C -0.067 176.768 176.870 -0.059 0.000 1.040 65 L CA -1.163 53.635 54.840 -0.070 0.000 0.837 65 L CB 2.357 44.374 42.059 -0.069 0.000 1.425 65 L HN 0.462 nan 8.230 nan 0.000 0.414 66 N N 1.918 120.583 118.700 -0.058 0.000 2.439 66 N HA 0.441 5.181 4.740 -0.000 0.000 0.249 66 N C -1.536 173.963 175.510 -0.019 0.000 1.003 66 N CA -0.294 52.734 53.050 -0.036 0.000 0.942 66 N CB 0.770 39.231 38.487 -0.044 0.000 1.115 66 N HN 0.510 nan 8.380 nan 0.000 0.505 67 M N 2.689 122.283 119.600 -0.009 0.000 2.181 67 M HA 0.217 4.697 4.480 -0.000 0.000 0.323 67 M C 0.166 176.473 176.300 0.013 0.000 1.004 67 M CA -0.640 54.663 55.300 0.005 0.000 0.941 67 M CB 1.165 33.764 32.600 -0.001 0.000 1.579 67 M HN 0.402 nan 8.290 nan 0.000 0.427 68 N N 2.464 121.177 118.700 0.022 0.000 2.701 68 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 68 N C 0.744 176.265 175.510 0.019 0.000 1.046 68 N CA 1.677 54.739 53.050 0.020 0.000 0.733 68 N CB -1.018 37.475 38.487 0.011 0.000 0.973 68 N HN 1.203 nan 8.380 nan 0.000 0.541 69 G N -1.673 107.139 108.800 0.021 0.000 2.195 69 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.246 69 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.246 69 G C -0.007 174.910 174.900 0.029 0.000 0.984 69 G CA 0.640 45.756 45.100 0.026 0.000 0.633 69 G HN 0.617 nan 8.290 nan 0.000 0.525 70 K N 0.515 120.926 120.400 0.018 0.000 2.378 70 K HA 0.465 4.785 4.320 -0.000 0.000 0.252 70 K C -0.495 176.105 176.600 0.001 0.000 0.931 70 K CA -0.889 55.407 56.287 0.015 0.000 0.794 70 K CB 0.669 33.175 32.500 0.009 0.000 1.181 70 K HN 0.075 nan 8.250 nan 0.000 0.425 71 N N 0.778 119.477 118.700 -0.002 0.000 2.482 71 N HA 0.423 5.163 4.740 -0.000 0.000 0.260 71 N C 0.030 175.520 175.510 -0.032 0.000 1.236 71 N CA 0.313 53.350 53.050 -0.022 0.000 0.938 71 N CB 1.463 39.933 38.487 -0.028 0.000 1.128 71 N HN 0.846 nan 8.380 nan 0.000 0.448 72 G N -0.668 108.106 108.800 -0.044 0.000 2.321 72 G HA2 0.356 4.316 3.960 -0.000 0.000 0.296 72 G HA3 0.356 4.316 3.960 -0.000 0.000 0.296 72 G C -1.821 173.048 174.900 -0.051 0.000 1.287 72 G CA -0.801 44.272 45.100 -0.044 0.000 0.846 72 G HN 0.359 nan 8.290 nan 0.000 0.508 73 L N 0.856 122.052 121.223 -0.046 0.000 2.295 73 L HA 0.585 4.925 4.340 -0.000 0.000 0.285 73 L C 1.703 178.545 176.870 -0.047 0.000 1.035 73 L CA -0.395 54.417 54.840 -0.047 0.000 0.806 73 L CB 1.796 43.830 42.059 -0.041 0.000 1.214 73 L HN 0.835 nan 8.230 nan 0.000 0.426 74 A N 1.887 124.671 122.820 -0.059 0.000 1.933 74 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 74 A C 2.191 179.739 177.584 -0.060 0.000 1.175 74 A CA 1.876 53.868 52.037 -0.076 0.000 0.628 74 A CB -0.872 18.050 19.000 -0.131 0.000 0.814 74 A HN 1.020 nan 8.150 nan 0.000 0.444 75 C N -0.835 118.438 119.300 -0.045 0.000 2.432 75 C HA 0.226 4.686 4.460 -0.000 0.000 0.282 75 C C 1.881 176.856 174.990 -0.025 0.000 1.388 75 C CA 0.606 59.605 59.018 -0.031 0.000 1.777 75 C CB -1.546 26.183 27.740 -0.018 0.000 1.882 75 C HN 0.712 nan 8.230 nan 0.000 0.520 76 I N -1.923 118.632 120.570 -0.026 0.000 4.147 76 I HA 0.291 4.461 4.170 -0.000 0.000 0.329 76 I C -0.269 175.836 176.117 -0.020 0.000 1.424 76 I CA -0.058 61.229 61.300 -0.021 0.000 1.127 76 I CB -0.222 37.766 38.000 -0.021 0.000 1.128 76 I HN -0.043 nan 8.210 nan 0.000 0.417 77 T N 5.501 120.042 114.554 -0.022 0.000 2.747 77 T HA 0.387 4.737 4.350 -0.000 0.000 0.301 77 T C -2.479 172.215 174.700 -0.009 0.000 0.952 77 T CA -1.066 61.025 62.100 -0.016 0.000 0.983 77 T CB 0.677 69.534 68.868 -0.018 0.000 0.930 77 T HN 0.113 nan 8.240 nan 0.000 0.494 78 P HA 0.225 nan 4.420 nan 0.000 0.271 78 P C 1.038 178.342 177.300 0.007 0.000 1.218 78 P CA -0.626 62.474 63.100 -0.000 0.000 0.780 78 P CB 0.645 32.344 31.700 -0.002 0.000 0.901 79 I N 1.547 122.127 120.570 0.017 0.000 2.264 79 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 79 I C 2.168 178.285 176.117 0.001 0.000 1.111 79 I CA 2.251 63.566 61.300 0.025 0.000 1.382 79 I CB -1.751 36.274 38.000 0.041 0.000 1.060 79 I HN 0.409 nan 8.210 nan 0.000 0.418 80 S N 1.147 116.846 115.700 -0.002 0.000 2.469 80 S HA -0.057 4.413 4.470 -0.000 0.000 0.238 80 S C 1.938 176.531 174.600 -0.011 0.000 0.998 80 S CA 0.892 59.087 58.200 -0.009 0.000 0.957 80 S CB -0.396 62.800 63.200 -0.006 0.000 0.764 80 S HN 0.406 nan 8.310 nan 0.000 0.514 81 A N 0.358 123.174 122.820 -0.008 0.000 2.251 81 A HA 0.543 4.863 4.320 -0.000 0.000 0.209 81 A C 1.843 179.421 177.584 -0.010 0.000 1.187 81 A CA 0.142 52.174 52.037 -0.009 0.000 0.823 81 A CB -0.271 18.725 19.000 -0.007 0.000 0.846 81 A HN 0.562 nan 8.150 nan 0.000 0.486 82 L N -1.570 119.646 121.223 -0.013 0.000 2.717 82 L HA 0.212 4.552 4.340 -0.000 0.000 0.239 82 L C 0.361 177.208 176.870 -0.038 0.000 1.086 82 L CA -0.255 54.575 54.840 -0.016 0.000 0.897 82 L CB 0.041 42.099 42.059 -0.002 0.000 1.214 82 L HN 0.182 nan 8.230 nan 0.000 0.508 83 N N 1.576 120.248 118.700 -0.047 0.000 2.488 83 N HA 0.213 4.953 4.740 -0.000 0.000 0.274 83 N C -0.922 174.557 175.510 -0.051 0.000 1.111 83 N CA 0.355 53.364 53.050 -0.069 0.000 0.974 83 N CB 0.651 39.097 38.487 -0.069 0.000 1.089 83 N HN 0.079 nan 8.380 nan 0.000 0.465 84 Q N 2.742 122.509 119.800 -0.055 0.000 2.285 84 Q HA 0.424 4.764 4.340 -0.000 0.000 0.269 84 Q C -2.386 173.590 176.000 -0.041 0.000 1.030 84 Q CA -1.823 53.956 55.803 -0.039 0.000 0.788 84 Q CB 2.081 30.801 28.738 -0.030 0.000 1.266 84 Q HN 0.469 nan 8.270 nan 0.000 0.438 85 P HA -0.121 nan 4.420 nan 0.000 0.259 85 P C 0.734 178.017 177.300 -0.029 0.000 1.155 85 P CA 1.535 64.618 63.100 -0.030 0.000 0.759 85 P CB 0.232 31.919 31.700 -0.021 0.000 0.753 86 G N 1.351 110.132 108.800 -0.032 0.000 2.186 86 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.266 86 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.266 86 G C 0.259 175.142 174.900 -0.029 0.000 0.982 86 G CA 0.650 45.734 45.100 -0.028 0.000 0.670 86 G HN 0.578 nan 8.290 nan 0.000 0.533 87 K N 0.171 120.548 120.400 -0.038 0.000 2.208 87 K HA 0.672 4.992 4.320 -0.000 0.000 0.247 87 K C 0.409 176.973 176.600 -0.059 0.000 0.953 87 K CA -0.642 55.623 56.287 -0.037 0.000 0.837 87 K CB 0.999 33.481 32.500 -0.029 0.000 1.131 87 K HN 0.218 nan 8.250 nan 0.000 0.431 88 K N 1.530 121.902 120.400 -0.047 0.000 2.118 88 K HA 0.381 4.700 4.320 -0.000 0.000 0.264 88 K C -0.240 176.318 176.600 -0.071 0.000 1.000 88 K CA -0.427 55.819 56.287 -0.069 0.000 0.929 88 K CB 0.800 33.292 32.500 -0.013 0.000 1.021 88 K HN 0.398 nan 8.250 nan 0.000 0.463 89 I N 2.442 122.930 120.570 -0.137 0.000 2.379 89 I HA 0.051 4.221 4.170 -0.000 0.000 0.290 89 I C -0.561 175.601 176.117 0.074 0.000 1.063 89 I CA -0.580 60.681 61.300 -0.065 0.000 1.351 89 I CB 0.840 38.740 38.000 -0.166 0.000 1.410 89 I HN 0.161 nan 8.210 nan 0.000 0.505 90 V N 8.369 128.325 119.914 0.071 0.000 2.370 90 V HA 0.417 4.537 4.120 -0.000 0.000 0.279 90 V C 0.035 176.184 176.094 0.091 0.000 1.029 90 V CA -0.388 61.968 62.300 0.094 0.000 0.870 90 V CB 1.266 33.130 31.823 0.068 0.000 0.984 90 V HN 0.465 nan 8.190 nan 0.000 0.451 91 I N 6.028 126.665 120.570 0.110 0.000 2.418 91 I HA 0.611 4.781 4.170 -0.000 0.000 0.287 91 I C 0.063 176.225 176.117 0.075 0.000 1.008 91 I CA -0.323 61.017 61.300 0.066 0.000 1.104 91 I CB 1.551 39.574 38.000 0.038 0.000 1.264 91 I HN 0.544 nan 8.210 nan 0.000 0.438 92 R N 5.678 126.184 120.500 0.011 0.000 2.836 92 R HA 0.585 4.925 4.340 -0.000 0.000 0.269 92 R C -2.786 173.401 176.300 -0.189 0.000 1.010 92 R CA -1.908 54.149 56.100 -0.072 0.000 0.930 92 R CB 1.817 32.089 30.300 -0.047 0.000 1.218 92 R HN 0.201 nan 8.270 nan 0.000 0.473 93 P HA 0.062 nan 4.420 nan 0.000 0.272 93 P C -0.362 176.808 177.300 -0.217 0.000 1.223 93 P CA -0.289 62.632 63.100 -0.298 0.000 0.784 93 P CB 0.430 31.872 31.700 -0.430 0.000 0.923 94 L N 2.926 124.059 121.223 -0.149 0.000 2.593 94 L HA -0.006 4.334 4.340 -0.000 0.000 0.287 94 L C -1.834 174.968 176.870 -0.113 0.000 1.243 94 L CA -1.037 53.738 54.840 -0.108 0.000 0.890 94 L CB -0.771 41.222 42.059 -0.110 0.000 1.134 94 L HN 0.267 nan 8.230 nan 0.000 0.502 95 P HA 0.144 nan 4.420 nan 0.000 0.274 95 P C 0.749 177.964 177.300 -0.142 0.000 1.231 95 P CA 0.331 63.331 63.100 -0.167 0.000 0.790 95 P CB 1.105 32.697 31.700 -0.180 0.000 0.951 96 G N 0.642 109.256 108.800 -0.310 0.000 2.234 96 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 96 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 96 G C -0.112 174.769 174.900 -0.031 0.000 0.987 96 G CA -0.140 44.831 45.100 -0.215 0.000 0.625 96 G HN 0.445 nan 8.290 nan 0.000 0.532 97 L N 1.508 122.718 121.223 -0.021 0.000 2.343 97 L HA 0.506 4.846 4.340 -0.000 0.000 0.275 97 L C -1.766 175.081 176.870 -0.038 0.000 1.056 97 L CA -2.272 52.568 54.840 0.001 0.000 0.804 97 L CB 1.127 43.189 42.059 0.006 0.000 1.203 97 L HN -0.113 nan 8.230 nan 0.000 0.440 98 P HA 0.041 nan 4.420 nan 0.000 0.266 98 P C -0.847 176.438 177.300 -0.024 0.000 1.195 98 P CA -0.222 62.864 63.100 -0.023 0.000 0.768 98 P CB 0.531 32.234 31.700 0.004 0.000 0.838 99 V N 4.907 124.798 119.914 -0.038 0.000 2.364 99 V HA 0.131 4.251 4.120 -0.000 0.000 0.272 99 V C 1.699 177.852 176.094 0.098 0.000 1.036 99 V CA 0.005 62.304 62.300 -0.001 0.000 0.880 99 V CB 0.549 32.360 31.823 -0.019 0.000 0.991 99 V HN 0.526 nan 8.190 nan 0.000 0.460 100 I N 3.171 123.809 120.570 0.115 0.000 2.193 100 I HA 0.056 4.226 4.170 -0.000 0.000 0.240 100 I C 1.157 177.412 176.117 0.230 0.000 1.084 100 I CA 0.976 62.366 61.300 0.150 0.000 1.365 100 I CB 0.104 38.161 38.000 0.095 0.000 1.064 100 I HN 0.637 nan 8.210 nan 0.000 0.410 101 R N 0.315 120.943 120.500 0.214 0.000 2.579 101 R HA 0.155 4.495 4.340 -0.000 0.000 0.260 101 R C -0.518 175.912 176.300 0.216 0.000 1.103 101 R CA -0.360 55.868 56.100 0.213 0.000 0.942 101 R CB 0.776 31.134 30.300 0.096 0.000 1.251 101 R HN 0.043 nan 8.270 nan 0.000 0.450 102 D N 2.148 122.710 120.400 0.270 0.000 4.186 102 D HA -0.325 4.315 4.640 -0.000 0.000 0.245 102 D C 0.670 177.130 176.300 0.265 0.000 0.660 102 D CA 2.622 56.795 54.000 0.288 0.000 0.950 102 D CB -0.488 40.430 40.800 0.196 0.000 0.415 102 D HN 0.568 nan 8.370 nan 0.000 0.358 103 L N 0.540 121.867 121.223 0.174 0.000 2.741 103 L HA 0.236 4.576 4.340 -0.000 0.000 0.237 103 L C 0.000 176.901 176.870 0.051 0.000 1.178 103 L CA -0.223 54.668 54.840 0.085 0.000 0.973 103 L CB 0.586 42.702 42.059 0.094 0.000 1.255 103 L HN -0.059 nan 8.230 nan 0.000 0.498 104 V N 1.378 121.333 119.914 0.068 0.000 2.347 104 V HA 0.279 4.399 4.120 -0.000 0.000 0.280 104 V C 0.279 176.388 176.094 0.026 0.000 1.021 104 V CA -0.775 61.552 62.300 0.046 0.000 0.847 104 V CB 1.659 33.514 31.823 0.054 0.000 0.990 104 V HN 0.069 nan 8.190 nan 0.000 0.444 105 V N 1.223 121.131 119.914 -0.009 0.000 2.713 105 V HA 0.613 4.733 4.120 -0.000 0.000 0.307 105 V C -0.049 176.041 176.094 -0.006 0.000 1.052 105 V CA -0.786 61.500 62.300 -0.023 0.000 0.967 105 V CB 1.882 33.666 31.823 -0.066 0.000 1.019 105 V HN 0.726 nan 8.190 nan 0.000 0.459 106 D N 3.553 123.957 120.400 0.006 0.000 2.352 106 D HA 0.238 4.878 4.640 -0.000 0.000 0.245 106 D C 0.719 177.012 176.300 -0.012 0.000 1.224 106 D CA -0.186 53.828 54.000 0.023 0.000 0.879 106 D CB 1.075 41.899 40.800 0.040 0.000 1.057 106 D HN 0.563 nan 8.370 nan 0.000 0.491 107 M N 2.748 122.313 119.600 -0.059 0.000 2.561 107 M HA 0.115 4.595 4.480 -0.000 0.000 0.238 107 M C 1.890 178.042 176.300 -0.248 0.000 1.131 107 M CA -0.008 55.131 55.300 -0.268 0.000 1.046 107 M CB -0.220 32.011 32.600 -0.614 0.000 1.532 107 M HN 0.495 nan 8.290 nan 0.000 0.497 108 G N 1.141 109.953 108.800 0.020 0.000 2.681 108 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.220 108 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.220 108 G C 1.353 176.329 174.900 0.126 0.000 1.210 108 G CA 1.510 46.693 45.100 0.139 0.000 0.783 108 G HN 0.391 nan 8.290 nan 0.000 0.609 109 Q N -0.253 119.612 119.800 0.108 0.000 2.124 109 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 109 Q C 2.135 178.272 176.000 0.229 0.000 0.977 109 Q CA 1.509 57.395 55.803 0.138 0.000 0.850 109 Q CB -0.604 28.189 28.738 0.092 0.000 0.901 109 Q HN 0.502 nan 8.270 nan 0.000 0.429 110 F N -0.701 119.286 119.950 0.062 0.000 2.134 110 F HA -0.231 4.296 4.527 0.000 0.000 0.299 110 F C 1.199 177.006 175.800 0.012 0.000 1.097 110 F CA 1.415 59.417 58.000 0.005 0.000 1.264 110 F CB -0.209 38.652 39.000 -0.232 0.000 1.001 110 F HN 0.137 nan 8.300 nan 0.000 0.479 111 Y N 0.077 120.492 120.300 0.191 0.000 2.263 111 Y HA 0.063 4.613 4.550 0.000 0.000 0.292 111 Y C 2.557 178.522 175.900 0.108 0.000 1.130 111 Y CA 0.449 58.620 58.100 0.118 0.000 1.179 111 Y CB -1.606 36.956 38.460 0.170 0.000 0.998 111 Y HN 0.130 nan 8.280 nan 0.000 0.532 112 A N 0.190 123.150 122.820 0.233 0.000 1.883 112 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 112 A C 2.174 179.814 177.584 0.094 0.000 1.186 112 A CA 1.789 53.914 52.037 0.146 0.000 0.624 112 A CB -0.584 18.485 19.000 0.115 0.000 0.822 112 A HN 0.311 nan 8.150 nan 0.000 0.444 113 Q N -1.617 118.226 119.800 0.072 0.000 2.124 113 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 113 Q C 1.907 177.911 176.000 0.006 0.000 0.977 113 Q CA 1.795 57.614 55.803 0.027 0.000 0.850 113 Q CB -0.768 27.994 28.738 0.040 0.000 0.901 113 Q HN 0.848 nan 8.270 nan 0.000 0.429 114 Y N 1.942 122.143 120.300 -0.165 0.000 2.224 114 Y HA -0.174 4.376 4.550 0.000 0.000 0.289 114 Y C 1.781 177.641 175.900 -0.065 0.000 1.146 114 Y CA 1.611 59.626 58.100 -0.142 0.000 1.182 114 Y CB 0.077 38.451 38.460 -0.143 0.000 0.983 114 Y HN 0.197 nan 8.280 nan 0.000 0.524 115 E N -0.309 119.874 120.200 -0.028 0.000 2.152 115 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 115 E C 2.043 178.571 176.600 -0.121 0.000 0.983 115 E CA 0.805 57.143 56.400 -0.103 0.000 0.818 115 E CB -0.072 29.647 29.700 0.032 0.000 0.758 115 E HN 0.427 nan 8.360 nan 0.000 0.467 116 K N 0.744 121.103 120.400 -0.068 0.000 2.147 116 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 116 K C 1.746 178.281 176.600 -0.109 0.000 1.049 116 K CA 1.108 57.360 56.287 -0.058 0.000 0.936 116 K CB -0.103 32.386 32.500 -0.019 0.000 0.722 116 K HN 0.186 nan 8.250 nan 0.000 0.446 117 I N -1.409 119.063 120.570 -0.163 0.000 3.861 117 I HA 0.113 4.283 4.170 -0.000 0.000 0.329 117 I C -0.846 175.070 176.117 -0.335 0.000 1.321 117 I CA -0.197 60.995 61.300 -0.181 0.000 1.126 117 I CB -0.346 37.585 38.000 -0.115 0.000 1.018 117 I HN -0.077 nan 8.210 nan 0.000 0.407 118 K N 1.048 121.166 120.400 -0.470 0.000 4.361 118 K HA -0.102 4.218 4.320 -0.000 0.000 0.294 118 K C -2.236 173.546 176.600 -1.364 0.000 0.970 118 K CA 0.449 56.195 56.287 -0.902 0.000 0.913 118 K CB -1.127 30.983 32.500 -0.651 0.000 1.583 118 K HN 0.351 nan 8.250 nan 0.000 0.438 119 P HA 0.078 nan 4.420 nan 0.000 0.225 119 P C -1.299 175.375 177.300 -1.042 0.000 1.830 119 P CA 0.130 62.657 63.100 -0.954 0.000 1.051 119 P CB -0.418 30.819 31.700 -0.772 0.000 1.929 120 Y N -1.094 118.364 120.300 -1.404 0.000 2.565 120 Y HA 0.404 4.954 4.550 -0.000 0.000 0.330 120 Y C -0.806 174.619 175.900 -0.791 0.000 1.150 120 Y CA -2.120 55.508 58.100 -0.786 0.000 1.055 120 Y CB 0.225 38.493 38.460 -0.321 0.000 1.337 120 Y HN -0.164 nan 8.280 nan 0.000 0.457 121 L N 3.244 124.452 121.223 -0.026 0.000 2.513 121 L HA 0.288 4.628 4.340 -0.000 0.000 0.272 121 L C -0.844 176.039 176.870 0.022 0.000 1.187 121 L CA 0.423 55.307 54.840 0.072 0.000 0.895 121 L CB -0.034 42.121 42.059 0.160 0.000 1.147 121 L HN 0.653 nan 8.230 nan 0.000 0.483 122 L N 6.377 127.589 121.223 -0.018 0.000 2.294 122 L HA 0.472 4.812 4.340 -0.000 0.000 0.283 122 L C -0.195 176.673 176.870 -0.003 0.000 1.015 122 L CA -0.300 54.541 54.840 0.001 0.000 0.831 122 L CB 0.983 43.029 42.059 -0.022 0.000 1.217 122 L HN 0.639 nan 8.230 nan 0.000 0.420 123 N N 2.257 120.963 118.700 0.010 0.000 2.346 123 N HA 0.102 4.842 4.740 -0.000 0.000 0.289 123 N C 0.227 175.750 175.510 0.022 0.000 1.027 123 N CA -0.461 52.592 53.050 0.005 0.000 0.864 123 N CB 1.726 40.219 38.487 0.011 0.000 1.370 123 N HN 0.630 nan 8.380 nan 0.000 0.481 124 N N 3.116 121.826 118.700 0.016 0.000 2.550 124 N HA 0.052 4.792 4.740 -0.000 0.000 0.186 124 N C 1.213 176.738 175.510 0.025 0.000 1.110 124 N CA 1.133 54.193 53.050 0.016 0.000 0.912 124 N CB -0.087 38.406 38.487 0.010 0.000 0.968 124 N HN 0.816 nan 8.380 nan 0.000 0.448 125 G N -1.091 107.735 108.800 0.042 0.000 2.225 125 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 125 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 125 G C -0.200 174.723 174.900 0.038 0.000 0.988 125 G CA 0.315 45.442 45.100 0.045 0.000 0.625 125 G HN 0.534 nan 8.290 nan 0.000 0.527 126 Q N 0.579 120.399 119.800 0.032 0.000 2.373 126 Q HA 0.392 4.732 4.340 -0.000 0.000 0.255 126 Q C 0.506 176.527 176.000 0.035 0.000 0.980 126 Q CA 0.033 55.851 55.803 0.026 0.000 0.882 126 Q CB 0.257 29.006 28.738 0.019 0.000 1.249 126 Q HN 0.445 nan 8.270 nan 0.000 0.438 127 N N 0.302 119.018 118.700 0.026 0.000 2.708 127 N HA -0.108 4.632 4.740 -0.000 0.000 0.255 127 N C -2.499 173.036 175.510 0.042 0.000 1.046 127 N CA 0.295 53.362 53.050 0.029 0.000 0.715 127 N CB -1.370 37.135 38.487 0.031 0.000 0.895 127 N HN 0.490 nan 8.380 nan 0.000 0.545 128 P HA 0.253 nan 4.420 nan 0.000 0.271 128 P C -1.996 175.294 177.300 -0.017 0.000 1.218 128 P CA -0.606 62.500 63.100 0.010 0.000 0.780 128 P CB 0.166 31.859 31.700 -0.011 0.000 0.901 129 P HA 0.189 nan 4.420 nan 0.000 0.276 129 P C 0.467 177.722 177.300 -0.075 0.000 1.252 129 P CA -0.445 62.613 63.100 -0.069 0.000 0.802 129 P CB 0.693 32.313 31.700 -0.133 0.000 1.035 130 A N 2.044 124.835 122.820 -0.050 0.000 1.933 130 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 130 A C 1.704 179.254 177.584 -0.057 0.000 1.175 130 A CA 1.356 53.367 52.037 -0.044 0.000 0.628 130 A CB -0.399 18.584 19.000 -0.029 0.000 0.814 130 A HN 0.615 nan 8.150 nan 0.000 0.444 131 R N -1.421 119.037 120.500 -0.070 0.000 2.755 131 R HA 0.210 4.550 4.340 -0.000 0.000 0.099 131 R C -0.424 175.810 176.300 -0.109 0.000 0.950 131 R CA -0.178 55.879 56.100 -0.072 0.000 0.769 131 R CB -0.033 30.239 30.300 -0.045 0.000 0.657 131 R HN 0.426 nan 8.270 nan 0.000 0.357 132 E N 3.192 123.343 120.200 -0.082 0.000 2.373 132 E HA 0.051 4.401 4.350 -0.000 0.000 0.263 132 E C -0.716 175.826 176.600 -0.096 0.000 1.073 132 E CA -0.137 56.208 56.400 -0.091 0.000 0.894 132 E CB 0.408 30.091 29.700 -0.028 0.000 1.008 132 E HN 0.304 nan 8.360 nan 0.000 0.420 133 H N 1.681 120.745 119.070 -0.011 0.000 3.094 133 H HA -0.002 4.554 4.556 -0.000 0.000 0.320 133 H C 0.072 175.390 175.328 -0.017 0.000 1.000 133 H CA 0.442 56.483 56.048 -0.012 0.000 1.413 133 H CB 0.178 29.934 29.762 -0.011 0.000 1.405 133 H HN 0.321 nan 8.280 nan 0.000 0.586 134 L N 3.778 125.060 121.223 0.099 0.000 2.313 134 L HA 0.175 4.515 4.340 -0.000 0.000 0.282 134 L C 0.674 177.566 176.870 0.037 0.000 1.092 134 L CA 0.181 55.048 54.840 0.047 0.000 0.831 134 L CB 0.491 42.566 42.059 0.027 0.000 1.159 134 L HN 0.474 nan 8.230 nan 0.000 0.442 135 Q N 4.205 124.014 119.800 0.016 0.000 2.320 135 Q HA 0.370 4.710 4.340 -0.000 0.000 0.268 135 Q C -0.752 175.238 176.000 -0.017 0.000 1.023 135 Q CA -0.877 54.921 55.803 -0.008 0.000 0.744 135 Q CB 1.460 30.184 28.738 -0.023 0.000 1.246 135 Q HN 0.484 nan 8.270 nan 0.000 0.462 136 M N 3.920 123.510 119.600 -0.017 0.000 2.250 136 M HA 0.116 4.596 4.480 -0.000 0.000 0.325 136 M C -1.730 174.556 176.300 -0.024 0.000 1.084 136 M CA -1.791 53.499 55.300 -0.017 0.000 1.161 136 M CB -0.409 32.182 32.600 -0.014 0.000 1.481 136 M HN 0.437 nan 8.290 nan 0.000 0.449 137 P HA -0.202 nan 4.420 nan 0.000 0.216 137 P C 1.264 178.550 177.300 -0.024 0.000 1.153 137 P CA 1.495 64.582 63.100 -0.022 0.000 0.858 137 P CB 0.012 31.704 31.700 -0.014 0.000 0.789 138 E N -0.107 120.081 120.200 -0.020 0.000 2.118 138 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 138 E C 1.902 178.483 176.600 -0.032 0.000 0.992 138 E CA 1.328 57.716 56.400 -0.021 0.000 0.804 138 E CB -0.336 29.354 29.700 -0.016 0.000 0.741 138 E HN 0.305 nan 8.360 nan 0.000 0.458 139 Q N -0.463 119.314 119.800 -0.038 0.000 2.137 139 Q HA -0.096 4.244 4.340 -0.000 0.000 0.198 139 Q C 2.234 178.193 176.000 -0.069 0.000 0.960 139 Q CA 1.086 56.857 55.803 -0.054 0.000 0.847 139 Q CB -0.072 28.636 28.738 -0.052 0.000 0.915 139 Q HN 0.033 nan 8.270 nan 0.000 0.448 140 R N 1.770 122.233 120.500 -0.063 0.000 2.096 140 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 140 R C 1.509 177.767 176.300 -0.070 0.000 1.127 140 R CA 1.682 57.734 56.100 -0.080 0.000 0.968 140 R CB -0.216 30.040 30.300 -0.074 0.000 0.861 140 R HN 0.264 nan 8.270 nan 0.000 0.440 141 E N 0.237 120.412 120.200 -0.043 0.000 2.160 141 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 141 E C 1.534 178.121 176.600 -0.021 0.000 0.991 141 E CA 1.363 57.752 56.400 -0.020 0.000 0.810 141 E CB 0.002 29.696 29.700 -0.009 0.000 0.742 141 E HN 0.331 nan 8.360 nan 0.000 0.466 142 K N 0.181 120.550 120.400 -0.050 0.000 2.442 142 K HA -0.113 4.207 4.320 -0.000 0.000 0.199 142 K C 1.618 178.167 176.600 -0.085 0.000 1.044 142 K CA 0.635 56.879 56.287 -0.072 0.000 0.941 142 K CB 0.054 32.484 32.500 -0.116 0.000 0.759 142 K HN 0.256 nan 8.250 nan 0.000 0.472 143 L N 0.415 121.597 121.223 -0.069 0.000 2.554 143 L HA 0.063 4.403 4.340 -0.000 0.000 0.225 143 L C 0.100 177.042 176.870 0.120 0.000 1.104 143 L CA -0.075 54.738 54.840 -0.045 0.000 0.866 143 L CB -0.009 41.974 42.059 -0.127 0.000 1.047 143 L HN 0.002 nan 8.230 nan 0.000 0.468 144 D N 1.042 121.508 120.400 0.110 0.000 2.425 144 D HA 0.266 4.906 4.640 -0.000 0.000 0.247 144 D C 1.210 177.570 176.300 0.099 0.000 1.147 144 D CA 1.271 55.369 54.000 0.164 0.000 0.879 144 D CB 1.370 42.233 40.800 0.106 0.000 1.179 144 D HN 0.258 nan 8.370 nan 0.000 0.456 145 G N 1.684 110.517 108.800 0.055 0.000 2.176 145 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 145 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 145 G C 0.870 175.786 174.900 0.027 0.000 0.979 145 G CA 0.485 45.597 45.100 0.019 0.000 0.641 145 G HN 0.495 nan 8.290 nan 0.000 0.530 146 L N -1.480 119.774 121.223 0.051 0.000 2.600 146 L HA 0.257 4.597 4.340 -0.000 0.000 0.213 146 L C 2.265 179.151 176.870 0.026 0.000 1.045 146 L CA 0.753 55.620 54.840 0.046 0.000 0.863 146 L CB -0.439 41.645 42.059 0.040 0.000 1.189 146 L HN 0.343 nan 8.230 nan 0.000 0.484 147 Y N 0.259 120.519 120.300 -0.066 0.000 2.546 147 Y HA 0.154 4.704 4.550 0.000 0.000 0.287 147 Y C 1.608 177.490 175.900 -0.029 0.000 1.158 147 Y CA 0.177 58.236 58.100 -0.069 0.000 1.307 147 Y CB -0.487 37.919 38.460 -0.090 0.000 1.036 147 Y HN 0.058 nan 8.280 nan 0.000 0.532 148 E N 0.477 120.293 120.200 -0.640 0.000 2.511 148 E HA 0.005 4.355 4.350 -0.000 0.000 0.196 148 E C 0.539 176.997 176.600 -0.237 0.000 1.066 148 E CA 0.160 56.220 56.400 -0.568 0.000 0.871 148 E CB -0.268 29.132 29.700 -0.499 0.000 0.863 148 E HN 0.457 nan 8.360 nan 0.000 0.520 149 C N 1.448 120.664 119.300 -0.140 0.000 2.596 149 C HA 0.061 4.521 4.460 -0.000 0.000 0.414 149 C C 1.609 176.568 174.990 -0.053 0.000 1.396 149 C CA -0.408 58.568 59.018 -0.071 0.000 1.698 149 C CB -0.760 26.963 27.740 -0.028 0.000 2.572 149 C HN 0.613 nan 8.230 nan 0.000 0.604 150 I N 4.129 124.672 120.570 -0.044 0.000 3.904 150 I HA 0.280 4.450 4.170 -0.000 0.000 0.333 150 I C 0.601 176.714 176.117 -0.007 0.000 1.361 150 I CA -0.156 61.127 61.300 -0.029 0.000 1.116 150 I CB -0.437 37.542 38.000 -0.035 0.000 1.028 150 I HN 0.763 nan 8.210 nan 0.000 0.398 151 L N 1.346 122.575 121.223 0.010 0.000 3.660 151 L HA -0.266 4.074 4.340 -0.000 0.000 0.440 151 L C 1.509 178.394 176.870 0.025 0.000 1.262 151 L CA 0.325 55.230 54.840 0.109 0.000 0.837 151 L CB -2.127 39.997 42.059 0.109 0.000 1.689 151 L HN 0.824 nan 8.230 nan 0.000 0.890 152 C N -2.514 116.731 119.300 -0.091 0.000 2.673 152 C HA 0.674 5.134 4.460 -0.000 0.000 0.264 152 C C 2.081 176.833 174.990 -0.397 0.000 1.304 152 C CA 0.252 59.161 59.018 -0.182 0.000 1.727 152 C CB 0.252 27.920 27.740 -0.120 0.000 1.932 152 C HN 1.483 nan 8.230 nan 0.000 0.563 153 A N -0.866 121.600 122.820 -0.591 0.000 3.172 153 A HA -0.287 4.033 4.320 -0.000 0.000 0.263 153 A C 1.467 178.798 177.584 -0.423 0.000 1.215 153 A CA 1.100 52.573 52.037 -0.941 0.000 1.065 153 A CB -2.672 15.421 19.000 -1.513 0.000 1.148 153 A HN 0.804 nan 8.150 nan 0.000 0.904 154 C N -0.556 118.592 119.300 -0.253 0.000 2.398 154 C HA -0.259 4.201 4.460 -0.000 0.000 0.276 154 C C 3.009 177.922 174.990 -0.128 0.000 1.222 154 C CA 1.772 60.697 59.018 -0.154 0.000 1.746 154 C CB -1.858 25.817 27.740 -0.107 0.000 2.039 154 C HN 1.230 nan 8.230 nan 0.000 0.470 155 C N 0.108 119.333 119.300 -0.125 0.000 2.455 155 C HA -0.077 4.383 4.460 -0.000 0.000 0.281 155 C C 2.827 177.721 174.990 -0.161 0.000 1.237 155 C CA 1.502 60.452 59.018 -0.113 0.000 1.726 155 C CB -1.596 26.091 27.740 -0.088 0.000 2.068 155 C HN 0.552 nan 8.230 nan 0.000 0.466 156 S N 1.631 117.194 115.700 -0.229 0.000 2.382 156 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 156 S C 1.915 176.341 174.600 -0.290 0.000 1.027 156 S CA 2.098 60.020 58.200 -0.463 0.000 0.991 156 S CB -0.883 61.798 63.200 -0.865 0.000 0.823 156 S HN 0.928 nan 8.310 nan 0.000 0.469 157 T N -0.238 114.248 114.554 -0.114 0.000 3.160 157 T HA 0.099 4.449 4.350 -0.000 0.000 0.257 157 T C 1.320 176.222 174.700 0.337 0.000 1.147 157 T CA 0.803 63.020 62.100 0.196 0.000 1.064 157 T CB -0.149 68.768 68.868 0.081 0.000 0.949 157 T HN 0.392 nan 8.240 nan 0.000 0.526 158 S N -0.708 115.023 115.700 0.053 0.000 2.629 158 S HA 0.247 4.717 4.470 -0.000 0.000 0.236 158 S C 0.508 174.866 174.600 -0.404 0.000 1.010 158 S CA -0.652 57.558 58.200 0.018 0.000 0.981 158 S CB -0.544 62.663 63.200 0.012 0.000 0.919 158 S HN 0.555 nan 8.310 nan 0.000 0.514 159 C N 3.363 122.325 119.300 -0.565 0.000 2.265 159 C HA 0.647 5.107 4.460 -0.000 0.000 0.332 159 C C -1.334 172.948 174.990 -1.180 0.000 1.248 159 C CA -1.910 56.730 59.018 -0.630 0.000 1.727 159 C CB 0.736 28.352 27.740 -0.206 0.000 2.348 159 C HN 0.311 nan 8.230 nan 0.000 0.519 160 P HA -0.117 nan 4.420 nan 0.000 0.216 160 P C 1.780 178.521 177.300 -0.931 0.000 1.150 160 P CA 1.622 63.962 63.100 -1.266 0.000 0.843 160 P CB 0.164 31.541 31.700 -0.537 0.000 0.787 161 S N -1.604 113.843 115.700 -0.422 0.000 2.382 161 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 161 S C 1.609 176.257 174.600 0.079 0.000 1.027 161 S CA 0.926 59.009 58.200 -0.196 0.000 0.991 161 S CB -1.111 61.827 63.200 -0.436 0.000 0.823 161 S HN 0.108 nan 8.310 nan 0.000 0.469 162 F N 1.330 121.309 119.950 0.048 0.000 2.171 162 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 162 F C 1.759 177.607 175.800 0.081 0.000 1.090 162 F CA 1.137 59.230 58.000 0.155 0.000 1.293 162 F CB -0.259 38.769 39.000 0.047 0.000 1.013 162 F HN 0.254 nan 8.300 nan 0.000 0.486 163 W N -0.278 120.889 121.300 -0.222 0.000 2.338 163 W HA -0.192 4.468 4.660 0.000 0.000 0.304 163 W C 2.238 178.638 176.519 -0.198 0.000 1.212 163 W CA 0.853 57.950 57.345 -0.413 0.000 1.264 163 W CB -1.878 27.051 29.460 -0.885 0.000 1.142 163 W HN 0.201 nan 8.180 nan 0.000 0.512 164 W N -0.628 120.822 121.300 0.250 0.000 2.584 164 W HA -0.014 4.646 4.660 -0.000 0.000 0.264 164 W C 0.699 177.272 176.519 0.088 0.000 1.264 164 W CA 0.269 57.704 57.345 0.150 0.000 1.306 164 W CB -0.351 29.189 29.460 0.133 0.000 1.110 164 W HN -0.263 nan 8.180 nan 0.000 0.606 165 N N -0.046 118.798 118.700 0.240 0.000 2.651 165 N HA 0.077 4.817 4.740 -0.000 0.000 0.277 165 N C -2.344 173.160 175.510 -0.010 0.000 1.787 165 N CA -0.592 52.544 53.050 0.143 0.000 0.818 165 N CB 0.859 39.505 38.487 0.264 0.000 1.316 165 N HN -0.107 nan 8.380 nan 0.000 0.503 166 P HA -0.076 nan 4.420 nan 0.000 0.228 166 P C 0.511 177.642 177.300 -0.282 0.000 1.151 166 P CA 1.240 63.941 63.100 -0.666 0.000 0.770 166 P CB 0.313 31.599 31.700 -0.690 0.000 0.786 167 D N -1.290 119.042 120.400 -0.114 0.000 2.407 167 D HA 0.029 4.669 4.640 -0.000 0.000 0.208 167 D C 1.387 177.674 176.300 -0.022 0.000 1.083 167 D CA 0.279 54.250 54.000 -0.049 0.000 0.844 167 D CB 0.012 40.783 40.800 -0.047 0.000 0.967 167 D HN 0.160 nan 8.370 nan 0.000 0.506 168 K N -0.926 119.477 120.400 0.005 0.000 2.403 168 K HA 0.137 4.457 4.320 -0.000 0.000 0.199 168 K C 0.043 176.806 176.600 0.272 0.000 1.199 168 K CA -0.400 55.908 56.287 0.036 0.000 0.924 168 K CB 0.800 33.154 32.500 -0.242 0.000 1.137 168 K HN -0.038 nan 8.250 nan 0.000 0.510 169 F N 2.423 122.464 119.950 0.151 0.000 2.427 169 F HA 0.106 4.633 4.527 -0.000 0.000 0.352 169 F C 1.140 177.062 175.800 0.204 0.000 1.100 169 F CA -1.061 57.060 58.000 0.202 0.000 1.191 169 F CB 0.507 39.636 39.000 0.215 0.000 1.128 169 F HN -0.125 nan 8.300 nan 0.000 0.533 170 I N 4.157 124.586 120.570 -0.236 0.000 2.394 170 I HA 0.014 4.184 4.170 -0.000 0.000 0.251 170 I C 1.463 177.263 176.117 -0.528 0.000 1.136 170 I CA 1.480 62.606 61.300 -0.290 0.000 1.425 170 I CB -1.914 35.965 38.000 -0.202 0.000 1.079 170 I HN 0.779 nan 8.210 nan 0.000 0.425 171 G N 1.199 109.125 108.800 -1.456 0.000 2.758 171 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 171 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 171 G C -1.809 172.746 174.900 -0.575 0.000 1.389 171 G CA -0.198 44.274 45.100 -1.047 0.000 0.845 171 G HN 0.063 nan 8.290 nan 0.000 0.572 172 P HA -0.072 nan 4.420 nan 0.000 0.215 172 P C 2.171 179.388 177.300 -0.140 0.000 1.157 172 P CA 2.860 65.860 63.100 -0.167 0.000 0.863 172 P CB -0.196 31.441 31.700 -0.104 0.000 0.787 173 A N 0.540 123.278 122.820 -0.136 0.000 1.865 173 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 173 A C 2.664 180.189 177.584 -0.099 0.000 1.191 173 A CA 2.439 54.432 52.037 -0.072 0.000 0.623 173 A CB -2.042 16.986 19.000 0.047 0.000 0.826 173 A HN 0.287 nan 8.150 nan 0.000 0.444 174 G N -0.317 108.363 108.800 -0.199 0.000 2.440 174 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 174 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 174 G C 1.569 176.449 174.900 -0.034 0.000 1.154 174 G CA 1.142 46.188 45.100 -0.091 0.000 0.767 174 G HN 0.440 nan 8.290 nan 0.000 0.552 175 L N -0.407 120.762 121.223 -0.090 0.000 2.093 175 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 175 L C 2.709 179.601 176.870 0.036 0.000 1.085 175 L CA 0.420 55.237 54.840 -0.039 0.000 0.755 175 L CB -0.439 41.574 42.059 -0.077 0.000 0.904 175 L HN 0.233 nan 8.230 nan 0.000 0.435 176 L N 0.342 121.580 121.223 0.026 0.000 1.990 176 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 176 L C 2.691 179.630 176.870 0.114 0.000 1.072 176 L CA 2.121 57.007 54.840 0.077 0.000 0.755 176 L CB -0.504 41.578 42.059 0.039 0.000 0.889 176 L HN 0.186 nan 8.230 nan 0.000 0.432 177 A N -0.626 122.267 122.820 0.120 0.000 1.877 177 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 177 A C 2.460 180.149 177.584 0.176 0.000 1.186 177 A CA 1.960 54.102 52.037 0.175 0.000 0.620 177 A CB -1.280 17.938 19.000 0.364 0.000 0.822 177 A HN 0.619 nan 8.150 nan 0.000 0.443 178 A N -1.530 121.377 122.820 0.145 0.000 1.908 178 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 178 A C 2.170 179.859 177.584 0.175 0.000 1.181 178 A CA 1.862 53.983 52.037 0.141 0.000 0.627 178 A CB -0.859 18.184 19.000 0.072 0.000 0.818 178 A HN 0.718 nan 8.150 nan 0.000 0.445 179 Y N 1.028 121.343 120.300 0.026 0.000 2.224 179 Y HA -0.216 4.334 4.550 0.000 0.000 0.289 179 Y C 2.446 178.328 175.900 -0.029 0.000 1.146 179 Y CA 1.950 60.055 58.100 0.009 0.000 1.182 179 Y CB -0.428 38.042 38.460 0.018 0.000 0.983 179 Y HN 0.445 nan 8.280 nan 0.000 0.524 180 R N -0.698 119.719 120.500 -0.138 0.000 2.127 180 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 180 R C 1.341 177.338 176.300 -0.505 0.000 1.134 180 R CA 2.206 58.095 56.100 -0.352 0.000 0.975 180 R CB -1.068 29.022 30.300 -0.351 0.000 0.865 180 R HN 0.300 nan 8.270 nan 0.000 0.447 181 F N -0.040 119.836 119.950 -0.124 0.000 2.374 181 F HA 0.222 4.749 4.527 -0.000 0.000 0.291 181 F C 1.866 177.577 175.800 -0.147 0.000 1.084 181 F CA 0.322 58.244 58.000 -0.130 0.000 1.413 181 F CB -0.257 38.667 39.000 -0.127 0.000 1.099 181 F HN -0.105 nan 8.300 nan 0.000 0.534 182 L N 0.242 121.476 121.223 0.019 0.000 2.081 182 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 182 L C 1.697 178.480 176.870 -0.145 0.000 1.080 182 L CA 1.307 56.131 54.840 -0.026 0.000 0.754 182 L CB -0.596 41.505 42.059 0.071 0.000 0.893 182 L HN 0.220 nan 8.230 nan 0.000 0.433 183 I N -4.521 115.837 120.570 -0.353 0.000 3.976 183 I HA 0.190 4.360 4.170 -0.000 0.000 0.337 183 I C 0.395 176.367 176.117 -0.243 0.000 1.359 183 I CA -0.471 60.626 61.300 -0.339 0.000 1.098 183 I CB -0.441 37.238 38.000 -0.536 0.000 1.027 183 I HN -0.102 nan 8.210 nan 0.000 0.394 184 D N 1.848 122.129 120.400 -0.198 0.000 2.346 184 D HA 0.030 4.670 4.640 -0.000 0.000 0.260 184 D C 1.543 177.776 176.300 -0.112 0.000 1.252 184 D CA 0.718 54.624 54.000 -0.156 0.000 0.895 184 D CB 1.301 42.023 40.800 -0.132 0.000 1.097 184 D HN 0.346 nan 8.370 nan 0.000 0.489 185 S N 4.308 119.942 115.700 -0.110 0.000 2.423 185 S HA -0.258 4.212 4.470 -0.000 0.000 0.238 185 S C 1.531 176.064 174.600 -0.111 0.000 1.028 185 S CA 0.919 59.064 58.200 -0.092 0.000 1.000 185 S CB -0.149 63.005 63.200 -0.075 0.000 0.797 185 S HN 0.589 nan 8.310 nan 0.000 0.487 186 R N 1.226 121.638 120.500 -0.147 0.000 2.299 186 R HA 0.241 4.581 4.340 -0.000 0.000 0.197 186 R C 0.312 176.494 176.300 -0.197 0.000 0.971 186 R CA 0.559 56.499 56.100 -0.266 0.000 1.030 186 R CB -0.146 29.930 30.300 -0.374 0.000 0.932 186 R HN 0.494 nan 8.270 nan 0.000 0.477 187 D N 0.823 121.171 120.400 -0.087 0.000 2.249 187 D HA 0.015 4.655 4.640 -0.000 0.000 0.246 187 D C 0.439 176.717 176.300 -0.036 0.000 1.114 187 D CA 0.106 54.088 54.000 -0.031 0.000 0.854 187 D CB 1.527 42.357 40.800 0.050 0.000 1.132 187 D HN 0.085 nan 8.370 nan 0.000 0.461 188 T N 0.396 114.931 114.554 -0.032 0.000 3.069 188 T HA 0.127 4.477 4.350 -0.000 0.000 0.252 188 T C 0.511 175.203 174.700 -0.013 0.000 1.053 188 T CA -0.244 61.843 62.100 -0.023 0.000 0.964 188 T CB 0.346 69.203 68.868 -0.019 0.000 1.005 188 T HN 0.240 nan 8.240 nan 0.000 0.532 189 E N 1.529 121.721 120.200 -0.013 0.000 2.499 189 E HA 0.199 4.549 4.350 -0.000 0.000 0.207 189 E C 1.045 177.640 176.600 -0.007 0.000 1.034 189 E CA -0.082 56.311 56.400 -0.012 0.000 1.098 189 E CB 0.107 29.794 29.700 -0.021 0.000 1.148 189 E HN 0.475 nan 8.360 nan 0.000 0.447 190 T N 1.007 115.560 114.554 -0.001 0.000 2.635 190 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 190 T C 1.228 175.938 174.700 0.015 0.000 1.040 190 T CA 1.568 63.673 62.100 0.009 0.000 1.156 190 T CB -0.031 68.841 68.868 0.008 0.000 0.863 190 T HN 0.159 nan 8.240 nan 0.000 0.430 191 D N 0.714 121.122 120.400 0.014 0.000 2.104 191 D HA -0.078 4.562 4.640 -0.000 0.000 0.194 191 D C 2.404 178.714 176.300 0.017 0.000 0.994 191 D CA 1.230 55.241 54.000 0.019 0.000 0.830 191 D CB -0.637 40.174 40.800 0.017 0.000 0.959 191 D HN 0.318 nan 8.370 nan 0.000 0.452 192 S N -0.071 115.634 115.700 0.009 0.000 2.382 192 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 192 S C 1.920 176.521 174.600 0.002 0.000 1.027 192 S CA 0.958 59.162 58.200 0.005 0.000 0.991 192 S CB 0.062 63.261 63.200 -0.001 0.000 0.823 192 S HN 0.147 nan 8.310 nan 0.000 0.469 193 R N 0.312 120.810 120.500 -0.004 0.000 2.081 193 R HA 0.038 4.378 4.340 -0.000 0.000 0.235 193 R C 2.330 178.638 176.300 0.013 0.000 1.131 193 R CA 1.524 57.618 56.100 -0.010 0.000 0.960 193 R CB -0.464 29.827 30.300 -0.014 0.000 0.856 193 R HN 0.412 nan 8.270 nan 0.000 0.436 194 L N 0.624 121.863 121.223 0.027 0.000 2.131 194 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 194 L C 1.405 178.304 176.870 0.048 0.000 1.092 194 L CA 1.007 55.873 54.840 0.043 0.000 0.759 194 L CB -0.380 41.709 42.059 0.051 0.000 0.903 194 L HN 0.148 nan 8.230 nan 0.000 0.435 195 D N 0.046 120.469 120.400 0.039 0.000 2.269 195 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 195 D C 2.020 178.347 176.300 0.046 0.000 0.963 195 D CA 1.183 55.209 54.000 0.043 0.000 0.864 195 D CB -0.092 40.727 40.800 0.033 0.000 0.936 195 D HN 0.309 nan 8.370 nan 0.000 0.505 196 G N -0.398 108.423 108.800 0.035 0.000 2.985 196 G HA2 0.067 4.027 3.960 -0.000 0.000 0.209 196 G HA3 0.067 4.027 3.960 -0.000 0.000 0.209 196 G C 0.966 175.896 174.900 0.050 0.000 1.165 196 G CA -0.092 45.029 45.100 0.035 0.000 0.776 196 G HN 0.241 nan 8.290 nan 0.000 0.541 197 L N 0.411 121.670 121.223 0.060 0.000 3.110 197 L HA 0.274 4.614 4.340 -0.000 0.000 0.266 197 L C 1.379 178.319 176.870 0.117 0.000 1.257 197 L CA -0.092 54.790 54.840 0.069 0.000 1.038 197 L CB 0.962 43.041 42.059 0.033 0.000 1.395 197 L HN 0.027 nan 8.230 nan 0.000 0.566 198 S N -1.074 114.712 115.700 0.144 0.000 2.524 198 S HA 0.029 4.499 4.470 -0.000 0.000 0.215 198 S C 0.646 175.379 174.600 0.221 0.000 0.986 198 S CA -0.412 57.910 58.200 0.202 0.000 0.911 198 S CB -0.020 63.264 63.200 0.140 0.000 0.805 198 S HN 0.530 nan 8.310 nan 0.000 0.501 199 D N 1.464 121.987 120.400 0.205 0.000 2.393 199 D HA 0.200 4.840 4.640 -0.000 0.000 0.246 199 D C 1.209 177.658 176.300 0.247 0.000 1.275 199 D CA 0.019 54.141 54.000 0.204 0.000 0.979 199 D CB 0.840 41.770 40.800 0.216 0.000 1.101 199 D HN 0.049 nan 8.370 nan 0.000 0.505 200 A N -0.486 122.444 122.820 0.183 0.000 2.067 200 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 200 A C 1.695 179.234 177.584 -0.074 0.000 1.158 200 A CA 0.764 52.801 52.037 -0.000 0.000 0.661 200 A CB -0.630 18.250 19.000 -0.199 0.000 0.801 200 A HN 0.524 nan 8.150 nan 0.000 0.452 201 F N -1.101 118.957 119.950 0.180 0.000 2.514 201 F HA 0.045 4.572 4.527 -0.000 0.000 0.281 201 F C 2.613 178.579 175.800 0.278 0.000 1.060 201 F CA 0.824 58.937 58.000 0.188 0.000 1.397 201 F CB -0.323 38.771 39.000 0.158 0.000 1.129 201 F HN 0.055 nan 8.300 nan 0.000 0.620 202 S N 0.425 116.370 115.700 0.409 0.000 2.368 202 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 202 S C 1.972 176.758 174.600 0.311 0.000 1.044 202 S CA 1.966 60.347 58.200 0.303 0.000 1.062 202 S CB -0.547 62.756 63.200 0.172 0.000 0.931 202 S HN 0.147 nan 8.310 nan 0.000 0.440 203 V N -0.640 119.373 119.914 0.165 0.000 2.908 203 V HA 0.200 4.320 4.120 -0.000 0.000 0.240 203 V C 1.534 177.599 176.094 -0.048 0.000 1.117 203 V CA 0.546 62.853 62.300 0.012 0.000 1.133 203 V CB -0.606 31.004 31.823 -0.354 0.000 0.857 203 V HN 0.347 nan 8.190 nan 0.000 0.478 204 F N 0.593 120.597 119.950 0.089 0.000 2.451 204 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 204 F C 2.391 178.093 175.800 -0.163 0.000 1.101 204 F CA 0.657 58.636 58.000 -0.036 0.000 1.436 204 F CB -0.339 38.622 39.000 -0.064 0.000 1.074 204 F HN -0.019 nan 8.300 nan 0.000 0.553 205 R N -0.132 120.281 120.500 -0.145 0.000 2.241 205 R HA -0.123 4.217 4.340 -0.000 0.000 0.224 205 R C 0.644 176.540 176.300 -0.673 0.000 1.101 205 R CA 0.307 56.113 56.100 -0.490 0.000 0.995 205 R CB -1.342 28.512 30.300 -0.742 0.000 0.870 205 R HN 0.277 nan 8.270 nan 0.000 0.463 206 C N 2.444 121.447 119.300 -0.495 0.000 2.555 206 C HA 0.211 4.671 4.460 -0.000 0.000 0.385 206 C C 1.471 176.403 174.990 -0.097 0.000 1.296 206 C CA 0.034 58.928 59.018 -0.207 0.000 1.757 206 C CB -0.472 27.346 27.740 0.131 0.000 2.445 206 C HN 0.543 nan 8.230 nan 0.000 0.571 207 T N 1.505 116.001 114.554 -0.096 0.000 3.331 207 T HA 0.258 4.608 4.350 -0.000 0.000 0.282 207 T C 0.485 175.161 174.700 -0.039 0.000 1.010 207 T CA 0.264 62.333 62.100 -0.053 0.000 0.928 207 T CB -0.350 68.484 68.868 -0.056 0.000 1.154 207 T HN 1.112 nan 8.240 nan 0.000 0.516 208 S N 0.302 115.979 115.700 -0.037 0.000 3.561 208 S HA -0.171 4.299 4.470 -0.000 0.000 0.318 208 S C 1.161 175.739 174.600 -0.037 0.000 1.181 208 S CA 0.680 58.859 58.200 -0.035 0.000 0.916 208 S CB -2.352 60.829 63.200 -0.032 0.000 0.966 208 S HN 0.756 nan 8.310 nan 0.000 0.550 209 I N 0.426 120.969 120.570 -0.046 0.000 2.248 209 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 209 I C 1.644 177.732 176.117 -0.048 0.000 1.107 209 I CA 1.816 63.086 61.300 -0.051 0.000 1.373 209 I CB -0.289 37.663 38.000 -0.081 0.000 1.055 209 I HN 0.551 nan 8.210 nan 0.000 0.418 210 M N -0.206 119.364 119.600 -0.049 0.000 2.537 210 M HA -0.245 4.235 4.480 -0.000 0.000 0.205 210 M C 0.417 176.687 176.300 -0.049 0.000 0.450 210 M CA 0.155 55.428 55.300 -0.045 0.000 0.553 210 M CB -1.870 30.708 32.600 -0.036 0.000 2.046 210 M HN 0.273 nan 8.290 nan 0.000 0.797 211 N N 0.394 119.052 118.700 -0.069 0.000 2.376 211 N HA 0.031 4.771 4.740 -0.000 0.000 0.177 211 N C 1.522 176.992 175.510 -0.067 0.000 1.024 211 N CA 1.563 54.570 53.050 -0.072 0.000 0.893 211 N CB -0.057 38.361 38.487 -0.116 0.000 0.980 211 N HN 0.816 nan 8.380 nan 0.000 0.439 212 C N -0.915 118.343 119.300 -0.070 0.000 2.436 212 C HA 0.004 4.464 4.460 -0.000 0.000 0.277 212 C C 2.591 177.551 174.990 -0.051 0.000 1.241 212 C CA 0.140 59.118 59.018 -0.066 0.000 1.721 212 C CB -1.270 26.434 27.740 -0.060 0.000 2.043 212 C HN 0.127 nan 8.230 nan 0.000 0.472 213 V N 3.243 123.131 119.914 -0.043 0.000 2.255 213 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 213 V C 2.889 178.963 176.094 -0.033 0.000 1.051 213 V CA 2.721 64.999 62.300 -0.036 0.000 1.018 213 V CB -1.443 30.361 31.823 -0.032 0.000 0.641 213 V HN 0.768 nan 8.190 nan 0.000 0.445 214 S N 1.164 116.846 115.700 -0.031 0.000 2.440 214 S HA -0.136 4.334 4.470 -0.000 0.000 0.238 214 S C 1.775 176.360 174.600 -0.026 0.000 1.010 214 S CA 1.544 59.729 58.200 -0.025 0.000 0.972 214 S CB -0.616 62.572 63.200 -0.020 0.000 0.774 214 S HN 0.727 nan 8.310 nan 0.000 0.501 215 V N -2.067 117.828 119.914 -0.033 0.000 3.565 215 V HA 0.333 4.453 4.120 -0.000 0.000 0.260 215 V C 1.240 177.308 176.094 -0.042 0.000 1.231 215 V CA -0.392 61.887 62.300 -0.035 0.000 1.100 215 V CB -1.156 30.644 31.823 -0.037 0.000 0.807 215 V HN 0.571 nan 8.190 nan 0.000 0.454 216 C N 5.304 124.578 119.300 -0.044 0.000 2.616 216 C HA 0.279 4.739 4.460 -0.000 0.000 0.402 216 C C 0.373 175.337 174.990 -0.043 0.000 1.436 216 C CA -0.309 58.681 59.018 -0.047 0.000 1.521 216 C CB 0.278 27.992 27.740 -0.043 0.000 2.413 216 C HN 0.580 nan 8.230 nan 0.000 0.617 217 P HA -0.074 nan 4.420 nan 0.000 0.226 217 P C 0.762 178.036 177.300 -0.043 0.000 1.153 217 P CA 1.377 64.451 63.100 -0.043 0.000 0.777 217 P CB 0.024 31.697 31.700 -0.046 0.000 0.794 218 K N -0.955 119.416 120.400 -0.049 0.000 2.374 218 K HA 0.236 4.556 4.320 -0.000 0.000 0.196 218 K C 1.381 177.952 176.600 -0.049 0.000 1.023 218 K CA 0.458 56.712 56.287 -0.055 0.000 1.103 218 K CB -0.644 31.811 32.500 -0.074 0.000 0.848 218 K HN 0.219 nan 8.250 nan 0.000 0.528 219 G N 1.981 110.757 108.800 -0.040 0.000 2.160 219 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 219 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 219 G C 0.136 175.018 174.900 -0.029 0.000 1.008 219 G CA 0.180 45.261 45.100 -0.032 0.000 0.724 219 G HN 0.219 nan 8.290 nan 0.000 0.514 220 L N -0.614 120.588 121.223 -0.034 0.000 2.475 220 L HA 0.477 4.817 4.340 -0.000 0.000 0.253 220 L C 0.720 177.579 176.870 -0.019 0.000 1.198 220 L CA -0.801 54.024 54.840 -0.026 0.000 0.814 220 L CB 0.619 42.659 42.059 -0.032 0.000 1.134 220 L HN 0.160 nan 8.230 nan 0.000 0.478 221 N N 0.352 119.047 118.700 -0.008 0.000 2.716 221 N HA 0.260 5.000 4.740 -0.000 0.000 0.253 221 N C -2.242 173.259 175.510 -0.015 0.000 1.170 221 N CA -1.733 51.309 53.050 -0.014 0.000 0.807 221 N CB 1.489 39.970 38.487 -0.010 0.000 1.183 221 N HN 0.139 nan 8.380 nan 0.000 0.524 222 P HA -0.044 nan 4.420 nan 0.000 0.217 222 P C 1.151 178.424 177.300 -0.046 0.000 1.150 222 P CA 1.257 64.340 63.100 -0.028 0.000 0.832 222 P CB 0.375 32.053 31.700 -0.036 0.000 0.787 223 T N -0.485 114.040 114.554 -0.048 0.000 2.699 223 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 223 T C 1.889 176.525 174.700 -0.107 0.000 1.036 223 T CA 1.454 63.516 62.100 -0.064 0.000 1.147 223 T CB -0.497 68.337 68.868 -0.057 0.000 0.862 223 T HN 0.160 nan 8.240 nan 0.000 0.446 224 R N 0.622 121.057 120.500 -0.108 0.000 2.115 224 R HA 0.048 4.388 4.340 -0.000 0.000 0.230 224 R C 2.570 178.726 176.300 -0.240 0.000 1.111 224 R CA 1.149 57.142 56.100 -0.178 0.000 0.976 224 R CB -0.323 29.917 30.300 -0.100 0.000 0.870 224 R HN 0.397 nan 8.270 nan 0.000 0.445 225 A N 1.063 123.800 122.820 -0.138 0.000 1.872 225 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 225 A C 2.094 179.482 177.584 -0.327 0.000 1.187 225 A CA 1.049 52.952 52.037 -0.225 0.000 0.614 225 A CB -0.396 18.598 19.000 -0.011 0.000 0.826 225 A HN 0.302 nan 8.150 nan 0.000 0.442 226 I N -0.024 120.435 120.570 -0.185 0.000 2.208 226 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 226 I C 2.696 178.690 176.117 -0.205 0.000 1.097 226 I CA 1.168 62.372 61.300 -0.160 0.000 1.363 226 I CB -0.656 37.294 38.000 -0.084 0.000 1.051 226 I HN 0.396 nan 8.210 nan 0.000 0.413 227 G N 0.033 108.692 108.800 -0.235 0.000 2.469 227 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 227 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 227 G C 1.531 176.266 174.900 -0.274 0.000 1.136 227 G CA 0.822 45.772 45.100 -0.250 0.000 0.759 227 G HN 0.376 nan 8.290 nan 0.000 0.562 228 H N 0.322 119.207 119.070 -0.309 0.000 2.357 228 H HA 0.081 4.637 4.556 0.000 0.000 0.301 228 H C 2.757 177.935 175.328 -0.251 0.000 1.082 228 H CA 0.921 56.761 56.048 -0.346 0.000 1.342 228 H CB -0.152 29.166 29.762 -0.740 0.000 1.389 228 H HN 0.334 nan 8.280 nan 0.000 0.511 229 I N 0.824 121.287 120.570 -0.180 0.000 2.226 229 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 229 I C 2.389 178.470 176.117 -0.060 0.000 1.100 229 I CA 1.234 62.495 61.300 -0.065 0.000 1.374 229 I CB -0.170 37.780 38.000 -0.082 0.000 1.057 229 I HN 0.147 nan 8.210 nan 0.000 0.413 230 K N 0.513 120.845 120.400 -0.114 0.000 2.032 230 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 230 K C 2.299 178.927 176.600 0.046 0.000 1.048 230 K CA 1.865 58.114 56.287 -0.062 0.000 0.927 230 K CB -0.192 32.278 32.500 -0.050 0.000 0.712 230 K HN 0.169 nan 8.250 nan 0.000 0.441 231 S N 0.914 116.633 115.700 0.031 0.000 2.368 231 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 231 S C 1.925 176.571 174.600 0.076 0.000 1.030 231 S CA 1.380 59.617 58.200 0.062 0.000 0.999 231 S CB -0.154 63.088 63.200 0.071 0.000 0.844 231 S HN 0.244 nan 8.310 nan 0.000 0.459 232 M N 0.804 120.452 119.600 0.080 0.000 2.086 232 M HA -0.090 4.390 4.480 -0.000 0.000 0.261 232 M C 2.055 178.404 176.300 0.082 0.000 1.067 232 M CA 1.388 56.739 55.300 0.085 0.000 1.116 232 M CB -0.757 31.905 32.600 0.103 0.000 1.348 232 M HN 0.249 nan 8.290 nan 0.000 0.407 233 L N 0.136 121.413 121.223 0.089 0.000 2.043 233 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 233 L C 2.384 179.332 176.870 0.131 0.000 1.075 233 L CA 1.272 56.187 54.840 0.124 0.000 0.752 233 L CB -0.649 41.517 42.059 0.178 0.000 0.891 233 L HN 0.350 nan 8.230 nan 0.000 0.432 234 L N -1.187 120.111 121.223 0.126 0.000 2.044 234 L HA -0.193 4.147 4.340 -0.000 0.000 0.205 234 L C 2.647 179.557 176.870 0.065 0.000 1.075 234 L CA 0.772 55.669 54.840 0.094 0.000 0.747 234 L CB -0.468 41.642 42.059 0.085 0.000 0.903 234 L HN 0.231 nan 8.230 nan 0.000 0.435 235 Q N 0.655 120.493 119.800 0.063 0.000 2.152 235 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 235 Q C 2.227 178.254 176.000 0.046 0.000 0.985 235 Q CA 1.900 57.733 55.803 0.050 0.000 0.863 235 Q CB -0.148 28.620 28.738 0.051 0.000 0.904 235 Q HN 0.293 nan 8.270 nan 0.000 0.422 236 R N -1.118 119.414 120.500 0.053 0.000 2.140 236 R HA 0.073 4.413 4.340 -0.000 0.000 0.213 236 R C 0.508 176.835 176.300 0.045 0.000 1.059 236 R CA 1.145 57.273 56.100 0.047 0.000 1.000 236 R CB 0.269 30.600 30.300 0.051 0.000 0.910 236 R HN 0.192 nan 8.270 nan 0.000 0.455 237 N N -0.357 118.374 118.700 0.052 0.000 2.204 237 N HA 0.226 4.966 4.740 -0.000 0.000 0.219 237 N C -0.970 174.557 175.510 0.029 0.000 1.151 237 N CA 0.332 53.409 53.050 0.044 0.000 0.867 237 N CB 1.767 40.290 38.487 0.059 0.000 1.043 237 N HN 0.206 nan 8.380 nan 0.000 0.516 238 A N 0.000 122.836 122.820 0.027 0.000 2.254 238 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 238 A CA 0.000 52.046 52.037 0.015 0.000 0.836 238 A CB 0.000 19.010 19.000 0.017 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486