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 2v7u_1_A DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFMSDL GTTDDSVAQC KGLMYSICPD VTVVDVCHSM TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE GREMVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGMSARVE A 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.302 176.300 0.003 0.000 0.893 8 R CA 0.000 56.102 56.100 0.003 0.000 0.921 8 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 9 P HA 0.422 nan 4.420 nan 0.000 0.271 9 P C -0.435 176.850 177.300 -0.024 0.000 1.218 9 P CA 0.062 63.145 63.100 -0.028 0.000 0.780 9 P CB 0.543 32.217 31.700 -0.044 0.000 0.901 10 I N 2.496 123.040 120.570 -0.042 0.000 2.465 10 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 10 I C 0.124 176.149 176.117 -0.153 0.000 1.014 10 I CA -0.934 60.340 61.300 -0.043 0.000 1.093 10 I CB 1.828 39.861 38.000 0.055 0.000 1.267 10 I HN 0.156 nan 8.210 nan 0.000 0.431 11 I N 5.256 125.732 120.570 -0.156 0.000 2.362 11 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 11 I C 0.138 176.163 176.117 -0.152 0.000 0.994 11 I CA -0.481 60.692 61.300 -0.212 0.000 1.158 11 I CB 1.783 39.654 38.000 -0.216 0.000 1.315 11 I HN 0.591 nan 8.210 nan 0.000 0.451 12 A N 6.885 129.548 122.820 -0.262 0.000 2.260 12 A HA 0.609 4.928 4.320 -0.000 0.000 0.308 12 A C -1.049 176.619 177.584 0.140 0.000 1.254 12 A CA -0.216 51.760 52.037 -0.102 0.000 0.874 12 A CB 0.410 19.190 19.000 -0.367 0.000 1.153 12 A HN 0.523 nan 8.150 nan 0.000 0.527 13 F N 4.376 124.342 119.950 0.027 0.000 2.427 13 F HA 0.596 5.123 4.527 -0.000 0.000 0.348 13 F C -0.510 175.321 175.800 0.051 0.000 1.125 13 F CA -1.686 56.369 58.000 0.091 0.000 0.989 13 F CB 1.694 40.785 39.000 0.151 0.000 1.165 13 F HN 0.477 nan 8.300 nan 0.000 0.442 14 M N 6.708 126.330 119.600 0.038 0.000 2.190 14 M HA 0.443 4.923 4.480 -0.000 0.000 0.312 14 M C -1.155 175.055 176.300 -0.150 0.000 0.990 14 M CA 0.031 55.230 55.300 -0.169 0.000 0.927 14 M CB 1.188 33.817 32.600 0.047 0.000 1.571 14 M HN 0.753 nan 8.290 nan 0.000 0.427 15 S N 2.796 118.361 115.700 -0.225 0.000 2.732 15 S HA 0.634 5.104 4.470 -0.000 0.000 0.293 15 S C -0.325 174.299 174.600 0.040 0.000 1.159 15 S CA -0.525 57.663 58.200 -0.021 0.000 0.847 15 S CB 1.738 64.894 63.200 -0.073 0.000 1.169 15 S HN 0.665 nan 8.310 nan 0.000 0.501 16 D N -0.061 120.376 120.400 0.062 0.000 2.463 16 D HA 0.192 4.832 4.640 -0.000 0.000 0.224 16 D C 1.056 177.348 176.300 -0.013 0.000 1.174 16 D CA -0.252 53.751 54.000 0.004 0.000 0.829 16 D CB -0.475 40.298 40.800 -0.045 0.000 0.993 16 D HN 0.465 nan 8.370 nan 0.000 0.497 17 L N -0.039 121.197 121.223 0.022 0.000 2.418 17 L HA 0.244 4.584 4.340 -0.000 0.000 0.218 17 L C 1.455 178.301 176.870 -0.040 0.000 1.125 17 L CA 0.530 55.363 54.840 -0.012 0.000 0.835 17 L CB -0.597 41.473 42.059 0.018 0.000 0.953 17 L HN 0.341 nan 8.230 nan 0.000 0.454 18 G N 0.603 109.394 108.800 -0.015 0.000 2.750 18 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.228 18 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.228 18 G C 0.267 175.146 174.900 -0.035 0.000 1.367 18 G CA -0.072 45.016 45.100 -0.021 0.000 0.871 18 G HN 0.249 nan 8.290 nan 0.000 0.560 19 T N -4.192 110.344 114.554 -0.030 0.000 3.442 19 T HA 0.495 4.845 4.350 -0.000 0.000 0.295 19 T C 1.297 175.981 174.700 -0.027 0.000 1.007 19 T CA 1.080 63.161 62.100 -0.032 0.000 0.962 19 T CB 0.110 68.971 68.868 -0.010 0.000 1.187 19 T HN 1.688 nan 8.240 nan 0.000 0.490 20 T N -1.451 113.084 114.554 -0.031 0.000 3.040 20 T HA 0.275 4.625 4.350 -0.000 0.000 0.250 20 T C 0.311 174.999 174.700 -0.019 0.000 1.058 20 T CA 0.199 62.283 62.100 -0.027 0.000 0.988 20 T CB 0.028 68.875 68.868 -0.034 0.000 0.993 20 T HN 0.613 nan 8.240 nan 0.000 0.519 21 D N 0.561 120.951 120.400 -0.015 0.000 2.867 21 D HA 0.140 4.780 4.640 -0.000 0.000 0.308 21 D C -0.398 175.909 176.300 0.013 0.000 1.202 21 D CA -0.502 53.497 54.000 -0.001 0.000 1.035 21 D CB 0.198 40.996 40.800 -0.003 0.000 1.427 21 D HN 0.039 nan 8.370 nan 0.000 0.570 22 D N -0.646 119.774 120.400 0.033 0.000 2.324 22 D HA 0.017 4.657 4.640 -0.000 0.000 0.235 22 D C 0.738 177.098 176.300 0.101 0.000 1.095 22 D CA -0.042 53.991 54.000 0.055 0.000 0.871 22 D CB -0.015 40.819 40.800 0.055 0.000 0.906 22 D HN 0.177 nan 8.370 nan 0.000 0.522 23 S N 0.204 115.972 115.700 0.113 0.000 2.353 23 S HA -0.129 4.341 4.470 -0.000 0.000 0.222 23 S C 2.202 176.971 174.600 0.283 0.000 1.035 23 S CA 0.881 59.233 58.200 0.252 0.000 1.025 23 S CB -0.309 62.978 63.200 0.144 0.000 0.902 23 S HN 0.219 nan 8.310 nan 0.000 0.440 24 V N 2.005 121.995 119.914 0.127 0.000 2.407 24 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 24 V C 2.628 178.813 176.094 0.151 0.000 1.055 24 V CA 1.627 63.992 62.300 0.108 0.000 1.049 24 V CB -1.183 30.490 31.823 -0.249 0.000 0.662 24 V HN 0.549 nan 8.190 nan 0.000 0.455 25 A N -0.874 122.006 122.820 0.100 0.000 1.972 25 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 25 A C 2.160 179.795 177.584 0.085 0.000 1.169 25 A CA 1.760 53.855 52.037 0.096 0.000 0.635 25 A CB -0.414 18.629 19.000 0.072 0.000 0.810 25 A HN 0.639 nan 8.150 nan 0.000 0.446 26 Q N -0.814 119.039 119.800 0.089 0.000 2.084 26 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 26 Q C 2.348 178.325 176.000 -0.038 0.000 0.978 26 Q CA 1.776 57.600 55.803 0.034 0.000 0.844 26 Q CB -0.516 28.255 28.738 0.055 0.000 0.898 26 Q HN 0.784 nan 8.270 nan 0.000 0.426 27 C N 0.905 120.189 119.300 -0.027 0.000 2.432 27 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 27 C C 2.434 177.324 174.990 -0.167 0.000 1.249 27 C CA 0.647 59.587 59.018 -0.130 0.000 1.725 27 C CB -0.712 26.989 27.740 -0.064 0.000 2.028 27 C HN 0.461 nan 8.230 nan 0.000 0.477 28 K N 0.826 121.194 120.400 -0.054 0.000 2.057 28 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 28 K C 2.314 178.934 176.600 0.034 0.000 1.049 28 K CA 1.620 57.874 56.287 -0.054 0.000 0.931 28 K CB -0.594 31.987 32.500 0.134 0.000 0.714 28 K HN 0.588 nan 8.250 nan 0.000 0.440 29 G N 1.731 110.582 108.800 0.085 0.000 2.476 29 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 29 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 29 G C 1.487 176.401 174.900 0.023 0.000 1.164 29 G CA 0.880 46.038 45.100 0.096 0.000 0.768 29 G HN 0.115 nan 8.290 nan 0.000 0.560 30 L N -0.360 120.824 121.223 -0.066 0.000 2.093 30 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 30 L C 3.099 179.865 176.870 -0.174 0.000 1.085 30 L CA 0.811 55.581 54.840 -0.117 0.000 0.755 30 L CB -0.310 41.656 42.059 -0.155 0.000 0.904 30 L HN 0.237 nan 8.230 nan 0.000 0.435 31 M N -1.547 117.904 119.600 -0.248 0.000 2.086 31 M HA -0.232 4.247 4.480 -0.000 0.000 0.261 31 M C 2.287 178.395 176.300 -0.320 0.000 1.067 31 M CA 1.982 57.069 55.300 -0.356 0.000 1.116 31 M CB -0.470 31.829 32.600 -0.502 0.000 1.348 31 M HN 0.109 nan 8.290 nan 0.000 0.407 32 Y N -0.103 120.134 120.300 -0.105 0.000 2.293 32 Y HA -0.130 4.420 4.550 -0.000 0.000 0.291 32 Y C 2.778 178.629 175.900 -0.082 0.000 1.137 32 Y CA 1.234 59.287 58.100 -0.078 0.000 1.202 32 Y CB -0.912 37.517 38.460 -0.052 0.000 0.990 32 Y HN 0.210 nan 8.280 nan 0.000 0.537 33 S N 0.170 115.893 115.700 0.039 0.000 2.356 33 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 33 S C 2.053 176.614 174.600 -0.064 0.000 1.032 33 S CA 1.643 59.835 58.200 -0.013 0.000 1.005 33 S CB -0.506 62.673 63.200 -0.034 0.000 0.867 33 S HN 0.374 nan 8.310 nan 0.000 0.449 34 I N -0.311 120.171 120.570 -0.146 0.000 2.406 34 I HA -0.019 4.151 4.170 -0.000 0.000 0.249 34 I C 0.992 177.002 176.117 -0.180 0.000 1.122 34 I CA 0.568 61.723 61.300 -0.242 0.000 1.431 34 I CB 0.113 37.818 38.000 -0.491 0.000 1.087 34 I HN 0.280 nan 8.210 nan 0.000 0.424 35 C N 2.148 121.362 119.300 -0.145 0.000 2.816 35 C HA 0.380 4.840 4.460 -0.000 0.000 0.255 35 C C -1.309 173.669 174.990 -0.021 0.000 1.141 35 C CA -1.646 57.315 59.018 -0.094 0.000 1.554 35 C CB -0.378 27.283 27.740 -0.133 0.000 1.778 35 C HN 0.114 nan 8.230 nan 0.000 0.429 36 P HA -0.099 nan 4.420 nan 0.000 0.217 36 P C 0.773 178.126 177.300 0.088 0.000 1.148 36 P CA 1.600 64.738 63.100 0.063 0.000 0.828 36 P CB 0.178 31.895 31.700 0.028 0.000 0.783 37 D N -1.479 118.952 120.400 0.051 0.000 2.340 37 D HA 0.021 4.661 4.640 -0.000 0.000 0.220 37 D C 0.598 176.938 176.300 0.066 0.000 1.039 37 D CA 0.079 54.109 54.000 0.051 0.000 0.866 37 D CB -0.258 40.556 40.800 0.022 0.000 0.913 37 D HN 0.023 nan 8.370 nan 0.000 0.523 38 V N 0.687 120.641 119.914 0.067 0.000 2.924 38 V HA 0.108 4.228 4.120 -0.000 0.000 0.305 38 V C 0.169 176.330 176.094 0.112 0.000 1.073 38 V CA 0.373 62.681 62.300 0.013 0.000 1.098 38 V CB 1.450 33.191 31.823 -0.136 0.000 1.000 38 V HN 0.024 nan 8.190 nan 0.000 0.484 39 T N 5.384 119.976 114.554 0.063 0.000 2.786 39 T HA 0.475 4.825 4.350 -0.000 0.000 0.283 39 T C -0.602 174.123 174.700 0.041 0.000 0.992 39 T CA -0.281 61.892 62.100 0.121 0.000 0.954 39 T CB 1.302 70.239 68.868 0.115 0.000 0.934 39 T HN 0.487 nan 8.240 nan 0.000 0.440 40 V N 4.442 124.387 119.914 0.051 0.000 2.383 40 V HA 0.381 4.501 4.120 -0.000 0.000 0.275 40 V C 0.044 176.224 176.094 0.144 0.000 1.036 40 V CA -0.705 61.602 62.300 0.013 0.000 0.889 40 V CB 1.368 33.128 31.823 -0.105 0.000 0.985 40 V HN 0.676 nan 8.190 nan 0.000 0.459 41 V N 4.297 124.308 119.914 0.162 0.000 2.370 41 V HA 0.336 4.456 4.120 -0.000 0.000 0.283 41 V C -0.042 176.193 176.094 0.235 0.000 1.023 41 V CA -0.798 61.637 62.300 0.224 0.000 0.857 41 V CB 1.573 33.593 31.823 0.329 0.000 0.985 41 V HN 0.790 nan 8.190 nan 0.000 0.443 42 D N 3.554 124.093 120.400 0.230 0.000 2.383 42 D HA 0.184 4.824 4.640 -0.000 0.000 0.252 42 D C 0.769 177.115 176.300 0.076 0.000 1.166 42 D CA 0.043 54.158 54.000 0.191 0.000 0.879 42 D CB 2.474 43.410 40.800 0.228 0.000 1.164 42 D HN 0.240 nan 8.370 nan 0.000 0.462 43 V N 1.657 121.546 119.914 -0.041 0.000 2.326 43 V HA 0.002 4.122 4.120 -0.000 0.000 0.237 43 V C 0.917 176.900 176.094 -0.186 0.000 1.044 43 V CA 0.736 63.016 62.300 -0.034 0.000 1.035 43 V CB 0.400 32.231 31.823 0.014 0.000 0.675 43 V HN 0.737 nan 8.190 nan 0.000 0.470 44 C N -1.061 117.992 119.300 -0.411 0.000 3.241 44 C HA 0.508 4.968 4.460 -0.000 0.000 0.348 44 C C -0.115 174.456 174.990 -0.698 0.000 1.180 44 C CA -0.581 58.165 59.018 -0.454 0.000 1.273 44 C CB 0.873 28.362 27.740 -0.418 0.000 1.620 44 C HN 0.627 nan 8.230 nan 0.000 0.510 45 H N 2.424 121.410 119.070 -0.140 0.000 2.767 45 H HA 0.163 4.719 4.556 -0.000 0.000 0.260 45 H C 1.298 176.562 175.328 -0.106 0.000 1.172 45 H CA 0.832 56.796 56.048 -0.141 0.000 1.048 45 H CB 0.499 30.170 29.762 -0.152 0.000 1.697 45 H HN 0.721 nan 8.280 nan 0.000 0.606 46 S N 0.072 115.740 115.700 -0.052 0.000 2.539 46 S HA 0.077 4.547 4.470 -0.000 0.000 0.221 46 S C 1.043 175.631 174.600 -0.020 0.000 0.987 46 S CA -0.607 57.560 58.200 -0.056 0.000 0.929 46 S CB -0.109 63.032 63.200 -0.099 0.000 0.832 46 S HN 0.301 nan 8.310 nan 0.000 0.492 47 M N 1.576 121.209 119.600 0.055 0.000 2.252 47 M HA 0.222 4.702 4.480 -0.000 0.000 0.321 47 M C -0.391 175.900 176.300 -0.015 0.000 1.070 47 M CA 0.279 55.671 55.300 0.153 0.000 1.143 47 M CB -0.621 32.109 32.600 0.218 0.000 1.498 47 M HN -0.090 nan 8.290 nan 0.000 0.445 48 T N 3.545 118.078 114.554 -0.035 0.000 2.831 48 T HA 0.190 4.540 4.350 -0.000 0.000 0.291 48 T C -2.269 172.286 174.700 -0.240 0.000 0.981 48 T CA -0.493 61.524 62.100 -0.139 0.000 1.174 48 T CB -0.524 68.284 68.868 -0.099 0.000 0.929 48 T HN 0.517 nan 8.240 nan 0.000 0.532 49 P HA -0.062 nan 4.420 nan 0.000 0.264 49 P C 0.235 177.103 177.300 -0.720 0.000 1.183 49 P CA 0.201 62.783 63.100 -0.862 0.000 0.763 49 P CB 0.121 30.857 31.700 -1.607 0.000 0.807 50 W N 0.024 121.334 121.300 0.017 0.000 2.046 50 W HA -0.161 4.499 4.660 -0.000 0.000 0.263 50 W C -0.104 176.402 176.519 -0.022 0.000 1.048 50 W CA 0.226 57.575 57.345 0.005 0.000 0.474 50 W CB -2.330 27.134 29.460 0.006 0.000 2.069 50 W HN 0.355 nan 8.180 nan 0.000 1.264 51 D N 1.893 122.329 120.400 0.060 0.000 2.500 51 D HA 0.359 4.999 4.640 -0.000 0.000 0.219 51 D C 1.384 177.644 176.300 -0.067 0.000 1.137 51 D CA 0.610 54.597 54.000 -0.020 0.000 0.946 51 D CB 0.706 41.467 40.800 -0.065 0.000 1.022 51 D HN -0.029 nan 8.370 nan 0.000 0.518 52 V N 1.806 121.682 119.914 -0.063 0.000 2.515 52 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 52 V C 1.741 177.728 176.094 -0.178 0.000 1.058 52 V CA 1.204 63.477 62.300 -0.045 0.000 1.064 52 V CB -0.572 31.294 31.823 0.071 0.000 0.675 52 V HN 0.193 nan 8.190 nan 0.000 0.461 53 E N 0.844 120.756 120.200 -0.479 0.000 2.077 53 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 53 E C 2.246 178.646 176.600 -0.333 0.000 0.989 53 E CA 1.701 57.697 56.400 -0.674 0.000 0.800 53 E CB -0.310 28.943 29.700 -0.744 0.000 0.746 53 E HN 0.860 nan 8.360 nan 0.000 0.452 54 E N -0.062 119.960 120.200 -0.298 0.000 2.047 54 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 54 E C 2.196 178.463 176.600 -0.555 0.000 0.987 54 E CA 1.128 57.296 56.400 -0.387 0.000 0.799 54 E CB -0.296 29.233 29.700 -0.286 0.000 0.752 54 E HN 0.297 nan 8.360 nan 0.000 0.449 55 G N 0.929 109.561 108.800 -0.281 0.000 2.440 55 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 55 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 55 G C 1.680 176.535 174.900 -0.075 0.000 1.154 55 G CA 1.166 46.190 45.100 -0.127 0.000 0.767 55 G HN 0.432 nan 8.290 nan 0.000 0.552 56 A N 0.810 123.615 122.820 -0.025 0.000 1.917 56 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 56 A C 2.440 180.040 177.584 0.028 0.000 1.182 56 A CA 1.753 53.834 52.037 0.074 0.000 0.633 56 A CB -0.427 18.734 19.000 0.269 0.000 0.819 56 A HN 0.385 nan 8.150 nan 0.000 0.448 57 R N -1.753 118.689 120.500 -0.097 0.000 2.120 57 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 57 R C 1.566 177.930 176.300 0.107 0.000 1.123 57 R CA 1.519 57.592 56.100 -0.046 0.000 0.975 57 R CB -0.399 29.818 30.300 -0.138 0.000 0.866 57 R HN 0.679 nan 8.270 nan 0.000 0.446 58 Y N 0.232 120.593 120.300 0.102 0.000 2.561 58 Y HA 0.013 4.563 4.550 0.000 0.000 0.291 58 Y C 1.946 177.904 175.900 0.098 0.000 1.141 58 Y CA 0.090 58.246 58.100 0.094 0.000 1.303 58 Y CB -0.261 38.229 38.460 0.050 0.000 1.015 58 Y HN 0.165 nan 8.280 nan 0.000 0.547 59 I N -5.599 115.105 120.570 0.223 0.000 4.456 59 I HA 0.159 4.329 4.170 -0.000 0.000 0.329 59 I C 1.638 177.835 176.117 0.133 0.000 1.313 59 I CA 0.287 61.692 61.300 0.176 0.000 1.205 59 I CB -0.336 37.806 38.000 0.235 0.000 1.179 59 I HN -0.180 nan 8.210 nan 0.000 0.419 60 V N 2.482 122.479 119.914 0.139 0.000 2.427 60 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 60 V C 1.700 177.956 176.094 0.270 0.000 1.051 60 V CA 2.504 64.900 62.300 0.160 0.000 1.048 60 V CB -0.455 31.450 31.823 0.136 0.000 0.666 60 V HN 0.446 nan 8.190 nan 0.000 0.456 61 D N -0.623 119.927 120.400 0.251 0.000 2.340 61 D HA 0.083 4.723 4.640 -0.000 0.000 0.220 61 D C 1.942 178.481 176.300 0.397 0.000 1.039 61 D CA 0.384 54.576 54.000 0.321 0.000 0.866 61 D CB 0.196 41.201 40.800 0.341 0.000 0.913 61 D HN 0.419 nan 8.370 nan 0.000 0.523 62 L N 0.832 122.199 121.223 0.239 0.000 2.056 62 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 62 L C -0.441 176.616 176.870 0.311 0.000 1.078 62 L CA 1.139 56.155 54.840 0.294 0.000 0.749 62 L CB -1.565 40.428 42.059 -0.111 0.000 0.901 62 L HN -0.006 nan 8.230 nan 0.000 0.433 63 P HA -0.231 nan 4.420 nan 0.000 0.216 63 P C 1.288 178.517 177.300 -0.119 0.000 1.154 63 P CA 1.539 64.426 63.100 -0.355 0.000 0.865 63 P CB -0.181 31.155 31.700 -0.606 0.000 0.789 64 R N -1.320 119.196 120.500 0.026 0.000 2.189 64 R HA -0.050 4.290 4.340 -0.000 0.000 0.223 64 R C 1.523 177.813 176.300 -0.017 0.000 1.092 64 R CA 1.338 57.475 56.100 0.062 0.000 0.989 64 R CB -1.301 29.023 30.300 0.041 0.000 0.876 64 R HN 0.150 nan 8.270 nan 0.000 0.457 65 F N 0.093 120.209 119.950 0.276 0.000 2.615 65 F HA 0.249 4.776 4.527 -0.000 0.000 0.297 65 F C 0.492 176.327 175.800 0.057 0.000 1.124 65 F CA 0.150 58.244 58.000 0.157 0.000 1.451 65 F CB 0.052 39.095 39.000 0.072 0.000 1.103 65 F HN -0.160 nan 8.300 nan 0.000 0.569 66 F N 0.144 120.343 119.950 0.415 0.000 2.470 66 F HA 0.441 4.968 4.527 -0.000 0.000 0.329 66 F C -2.043 174.001 175.800 0.406 0.000 1.072 66 F CA -3.017 55.222 58.000 0.397 0.000 0.989 66 F CB 0.485 39.738 39.000 0.422 0.000 1.193 66 F HN -0.394 nan 8.300 nan 0.000 0.481 67 P HA -0.001 nan 4.420 nan 0.000 0.266 67 P C -0.903 176.528 177.300 0.219 0.000 1.195 67 P CA 0.028 63.275 63.100 0.244 0.000 0.768 67 P CB 0.345 32.129 31.700 0.141 0.000 0.838 68 E N 1.443 121.657 120.200 0.023 0.000 2.452 68 E HA 0.204 4.554 4.350 -0.000 0.000 0.261 68 E C 1.260 177.700 176.600 -0.267 0.000 0.987 68 E CA 1.031 57.240 56.400 -0.319 0.000 0.926 68 E CB -0.220 29.346 29.700 -0.223 0.000 0.934 68 E HN 0.782 nan 8.360 nan 0.000 0.452 69 G N 2.746 111.304 108.800 -0.403 0.000 2.194 69 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.236 69 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.236 69 G C 0.456 175.253 174.900 -0.172 0.000 0.987 69 G CA 0.075 45.045 45.100 -0.217 0.000 0.635 69 G HN 0.535 nan 8.290 nan 0.000 0.520 70 T N 1.141 115.602 114.554 -0.155 0.000 2.928 70 T HA 0.419 4.769 4.350 -0.000 0.000 0.305 70 T C 0.492 174.936 174.700 -0.427 0.000 1.035 70 T CA 0.427 62.381 62.100 -0.244 0.000 1.145 70 T CB 1.977 70.716 68.868 -0.215 0.000 0.963 70 T HN 0.517 nan 8.240 nan 0.000 0.545 71 V N 4.556 124.173 119.914 -0.494 0.000 2.398 71 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 71 V C -0.510 175.190 176.094 -0.656 0.000 1.026 71 V CA -0.791 61.257 62.300 -0.421 0.000 0.868 71 V CB 0.904 32.606 31.823 -0.202 0.000 0.982 71 V HN 0.714 nan 8.190 nan 0.000 0.443 72 F N 3.342 123.108 119.950 -0.308 0.000 2.371 72 F HA 0.647 5.174 4.527 0.000 0.000 0.363 72 F C 0.676 176.402 175.800 -0.123 0.000 1.122 72 F CA -0.531 57.242 58.000 -0.377 0.000 1.129 72 F CB 1.207 39.640 39.000 -0.946 0.000 1.173 72 F HN 0.515 nan 8.300 nan 0.000 0.489 73 A N 2.802 125.706 122.820 0.140 0.000 2.280 73 A HA 0.632 4.952 4.320 -0.000 0.000 0.320 73 A C -0.085 177.735 177.584 0.393 0.000 1.366 73 A CA -0.446 51.723 52.037 0.221 0.000 0.938 73 A CB -0.146 18.909 19.000 0.092 0.000 1.157 73 A HN 0.696 nan 8.150 nan 0.000 0.536 74 T N -0.476 114.283 114.554 0.342 0.000 2.890 74 T HA 0.675 5.025 4.350 -0.000 0.000 0.295 74 T C -0.590 174.275 174.700 0.275 0.000 0.993 74 T CA -0.485 61.801 62.100 0.310 0.000 0.979 74 T CB 1.459 70.514 68.868 0.311 0.000 0.967 74 T HN 0.770 nan 8.240 nan 0.000 0.441 75 T N 1.620 116.333 114.554 0.266 0.000 3.032 75 T HA 0.623 4.973 4.350 -0.000 0.000 0.312 75 T C -1.288 173.544 174.700 0.220 0.000 1.078 75 T CA -0.346 61.916 62.100 0.270 0.000 1.028 75 T CB 1.929 71.056 68.868 0.433 0.000 1.091 75 T HN 0.901 nan 8.240 nan 0.000 0.457 76 T N 4.320 118.982 114.554 0.181 0.000 2.879 76 T HA 0.564 4.914 4.350 -0.000 0.000 0.290 76 T C -1.604 173.244 174.700 0.247 0.000 0.993 76 T CA -0.366 61.865 62.100 0.217 0.000 0.975 76 T CB 0.852 69.815 68.868 0.158 0.000 0.981 76 T HN 0.676 nan 8.240 nan 0.000 0.439 77 Y N 6.813 127.276 120.300 0.270 0.000 2.495 77 Y HA 0.308 4.858 4.550 -0.000 0.000 0.362 77 Y C -1.563 174.441 175.900 0.173 0.000 0.956 77 Y CA -2.128 56.109 58.100 0.229 0.000 1.127 77 Y CB 1.521 40.136 38.460 0.258 0.000 1.173 77 Y HN 0.573 nan 8.280 nan 0.000 0.639 78 P HA -0.129 nan 4.420 nan 0.000 0.225 78 P C 0.915 178.208 177.300 -0.011 0.000 1.148 78 P CA 1.048 64.152 63.100 0.006 0.000 0.779 78 P CB 0.320 31.884 31.700 -0.226 0.000 0.780 79 A N -0.404 122.491 122.820 0.125 0.000 2.370 79 A HA 0.127 4.447 4.320 -0.000 0.000 0.238 79 A C 1.006 178.616 177.584 0.042 0.000 1.289 79 A CA -0.023 52.067 52.037 0.089 0.000 0.885 79 A CB -1.300 17.778 19.000 0.129 0.000 0.961 79 A HN 0.154 nan 8.150 nan 0.000 0.499 80 T N -0.381 114.161 114.554 -0.019 0.000 2.933 80 T HA 0.333 4.683 4.350 -0.000 0.000 0.306 80 T C 1.494 175.715 174.700 -0.798 0.000 1.045 80 T CA 1.730 63.503 62.100 -0.545 0.000 1.143 80 T CB 0.028 68.730 68.868 -0.277 0.000 1.003 80 T HN 1.705 nan 8.240 nan 0.000 0.540 81 G N 3.078 110.838 108.800 -1.733 0.000 2.179 81 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 81 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 81 G C 0.345 175.051 174.900 -0.323 0.000 0.977 81 G CA 0.844 45.461 45.100 -0.805 0.000 0.641 81 G HN 1.337 nan 8.290 nan 0.000 0.533 82 T N -3.019 111.375 114.554 -0.267 0.000 2.910 82 T HA 0.598 4.948 4.350 -0.000 0.000 0.279 82 T C 1.709 176.492 174.700 0.138 0.000 0.989 82 T CA 0.931 63.021 62.100 -0.017 0.000 0.968 82 T CB 1.182 70.049 68.868 -0.001 0.000 1.135 82 T HN 0.886 nan 8.240 nan 0.000 0.562 83 T N -2.274 112.351 114.554 0.118 0.000 3.163 83 T HA 0.077 4.427 4.350 -0.000 0.000 0.260 83 T C 1.051 175.850 174.700 0.165 0.000 1.156 83 T CA 0.525 62.706 62.100 0.135 0.000 1.072 83 T CB -0.789 68.130 68.868 0.085 0.000 0.937 83 T HN 0.752 nan 8.240 nan 0.000 0.528 84 T N 2.174 116.851 114.554 0.205 0.000 2.903 84 T HA 0.303 4.653 4.350 -0.000 0.000 0.314 84 T C -0.131 174.736 174.700 0.279 0.000 1.078 84 T CA -0.330 61.906 62.100 0.226 0.000 1.114 84 T CB 0.173 69.193 68.868 0.254 0.000 0.987 84 T HN 0.207 nan 8.240 nan 0.000 0.548 85 R N 2.426 123.054 120.500 0.212 0.000 2.795 85 R HA 0.483 4.823 4.340 -0.000 0.000 0.275 85 R C -0.137 176.281 176.300 0.196 0.000 0.981 85 R CA -0.712 55.496 56.100 0.181 0.000 0.917 85 R CB 1.823 32.180 30.300 0.094 0.000 1.202 85 R HN 0.681 nan 8.270 nan 0.000 0.469 86 S N 0.036 115.862 115.700 0.210 0.000 2.600 86 S HA 0.225 4.695 4.470 -0.000 0.000 0.265 86 S C -0.248 174.416 174.600 0.108 0.000 1.325 86 S CA -0.533 57.778 58.200 0.184 0.000 1.002 86 S CB 1.068 64.400 63.200 0.220 0.000 0.921 86 S HN 0.347 nan 8.310 nan 0.000 0.554 87 V N 1.004 120.966 119.914 0.080 0.000 2.513 87 V HA 0.797 4.917 4.120 -0.000 0.000 0.299 87 V C -0.538 175.612 176.094 0.093 0.000 1.035 87 V CA -0.610 61.725 62.300 0.059 0.000 0.889 87 V CB 1.157 32.973 31.823 -0.011 0.000 0.988 87 V HN 0.952 nan 8.190 nan 0.000 0.440 88 A N 6.440 129.337 122.820 0.129 0.000 2.319 88 A HA 0.827 5.147 4.320 -0.000 0.000 0.310 88 A C -0.709 176.989 177.584 0.190 0.000 1.152 88 A CA -0.242 51.899 52.037 0.173 0.000 0.783 88 A CB 1.489 20.602 19.000 0.189 0.000 1.184 88 A HN 1.838 nan 8.150 nan 0.000 0.474 89 V N 0.377 120.400 119.914 0.181 0.000 2.735 89 V HA 0.735 4.855 4.120 -0.000 0.000 0.310 89 V C -0.213 176.037 176.094 0.260 0.000 1.061 89 V CA -1.030 61.369 62.300 0.166 0.000 0.913 89 V CB 1.618 33.447 31.823 0.010 0.000 1.005 89 V HN 0.943 nan 8.190 nan 0.000 0.428 90 R N 4.532 125.198 120.500 0.276 0.000 2.202 90 R HA 0.603 4.943 4.340 -0.000 0.000 0.334 90 R C 0.110 176.593 176.300 0.305 0.000 1.036 90 R CA -0.597 55.671 56.100 0.279 0.000 0.878 90 R CB 0.851 31.294 30.300 0.238 0.000 1.067 90 R HN 0.978 nan 8.270 nan 0.000 0.457 91 I N 1.064 121.838 120.570 0.340 0.000 2.945 91 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 91 I C 0.772 177.064 176.117 0.292 0.000 1.093 91 I CA -0.490 61.008 61.300 0.329 0.000 1.336 91 I CB 1.167 39.359 38.000 0.320 0.000 1.435 91 I HN 0.659 nan 8.210 nan 0.000 0.593 92 K N 1.505 122.061 120.400 0.260 0.000 2.118 92 K HA 0.126 4.446 4.320 -0.000 0.000 0.214 92 K C 0.373 177.121 176.600 0.248 0.000 1.023 92 K CA 0.146 56.556 56.287 0.204 0.000 0.948 92 K CB 0.139 32.715 32.500 0.126 0.000 0.851 92 K HN 0.685 nan 8.250 nan 0.000 0.455 93 Q N 0.667 120.621 119.800 0.257 0.000 2.279 93 Q HA 0.176 4.516 4.340 -0.000 0.000 0.256 93 Q C 0.534 176.793 176.000 0.430 0.000 0.937 93 Q CA 0.136 56.113 55.803 0.291 0.000 0.933 93 Q CB 1.711 30.561 28.738 0.186 0.000 1.189 93 Q HN 0.471 nan 8.270 nan 0.000 0.417 94 A N 3.237 126.343 122.820 0.476 0.000 1.902 94 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 94 A C 0.671 178.545 177.584 0.484 0.000 1.181 94 A CA 1.248 53.580 52.037 0.493 0.000 0.623 94 A CB -0.380 18.975 19.000 0.590 0.000 0.818 94 A HN 1.244 nan 8.150 nan 0.000 0.443 95 A N -1.683 121.336 122.820 0.330 0.000 2.435 95 A HA -0.019 4.301 4.320 -0.000 0.000 0.686 95 A C -0.105 177.341 177.584 -0.230 0.000 0.138 95 A CA 0.458 52.488 52.037 -0.012 0.000 0.025 95 A CB -1.545 17.388 19.000 -0.112 0.000 3.974 95 A HN 0.564 nan 8.150 nan 0.000 0.548 96 K N 0.670 120.724 120.400 -0.576 0.000 2.230 96 K HA 0.548 4.868 4.320 -0.000 0.000 0.253 96 K C 0.993 177.417 176.600 -0.293 0.000 1.008 96 K CA 0.629 56.547 56.287 -0.616 0.000 0.910 96 K CB 0.719 32.772 32.500 -0.745 0.000 0.994 96 K HN 1.490 nan 8.250 nan 0.000 0.495 97 G N -1.207 107.462 108.800 -0.218 0.000 2.706 97 G HA2 0.622 4.582 3.960 -0.000 0.000 0.307 97 G HA3 0.622 4.582 3.960 -0.000 0.000 0.307 97 G C -0.618 174.241 174.900 -0.067 0.000 1.307 97 G CA -0.259 44.783 45.100 -0.097 0.000 0.790 97 G HN 0.843 nan 8.290 nan 0.000 0.503 98 G N -2.082 106.715 108.800 -0.005 0.000 2.655 98 G HA2 0.374 4.334 3.960 -0.000 0.000 0.680 98 G HA3 0.374 4.334 3.960 -0.000 0.000 0.680 98 G C 1.105 175.961 174.900 -0.073 0.000 1.302 98 G CA 0.753 45.852 45.100 -0.002 0.000 0.872 98 G HN 2.036 nan 8.290 nan 0.000 0.540 99 A N -0.417 122.364 122.820 -0.065 0.000 1.978 99 A HA 0.001 4.321 4.320 -0.000 0.000 0.220 99 A C 2.376 179.880 177.584 -0.134 0.000 1.170 99 A CA 2.414 54.386 52.037 -0.109 0.000 0.636 99 A CB -0.225 18.765 19.000 -0.017 0.000 0.810 99 A HN 0.744 nan 8.150 nan 0.000 0.448 100 R N -2.322 118.126 120.500 -0.087 0.000 2.225 100 R HA 0.321 4.661 4.340 -0.000 0.000 0.194 100 R C 0.577 176.806 176.300 -0.119 0.000 0.957 100 R CA 0.585 56.629 56.100 -0.094 0.000 1.042 100 R CB 0.326 30.600 30.300 -0.044 0.000 1.004 100 R HN 0.704 nan 8.270 nan 0.000 0.509 101 G N 2.282 111.007 108.800 -0.125 0.000 2.858 101 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.272 101 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.272 101 G C -0.681 174.095 174.900 -0.206 0.000 1.003 101 G CA -0.065 44.936 45.100 -0.164 0.000 1.241 101 G HN 0.303 nan 8.290 nan 0.000 0.569 102 Q N -0.252 119.414 119.800 -0.224 0.000 2.565 102 Q HA 0.697 5.037 4.340 -0.000 0.000 0.294 102 Q C -0.425 175.405 176.000 -0.284 0.000 1.005 102 Q CA -1.539 54.116 55.803 -0.245 0.000 0.771 102 Q CB 1.525 30.201 28.738 -0.104 0.000 1.486 102 Q HN 0.390 nan 8.270 nan 0.000 0.422 103 W N 0.513 121.764 121.300 -0.082 0.000 2.150 103 W HA 0.528 5.188 4.660 0.000 0.000 0.341 103 W C 0.323 176.725 176.519 -0.196 0.000 1.276 103 W CA -0.314 56.958 57.345 -0.121 0.000 1.238 103 W CB 0.802 30.221 29.460 -0.068 0.000 1.128 103 W HN 0.707 nan 8.180 nan 0.000 0.581 104 A N 2.093 124.915 122.820 0.004 0.000 2.293 104 A HA 0.876 5.196 4.320 -0.000 0.000 0.302 104 A C 0.364 177.693 177.584 -0.424 0.000 1.119 104 A CA 0.343 52.275 52.037 -0.174 0.000 0.823 104 A CB 0.491 19.278 19.000 -0.356 0.000 1.097 104 A HN 1.327 nan 8.150 nan 0.000 0.491 105 G N -0.213 108.313 108.800 -0.458 0.000 2.408 105 G HA2 0.407 4.367 3.960 -0.000 0.000 0.682 105 G HA3 0.407 4.367 3.960 -0.000 0.000 0.682 105 G C -0.127 174.445 174.900 -0.547 0.000 1.303 105 G CA -0.237 44.278 45.100 -0.976 0.000 0.966 105 G HN 1.948 nan 8.290 nan 0.000 0.560 106 S N -0.029 115.447 115.700 -0.373 0.000 2.589 106 S HA 0.680 5.150 4.470 -0.000 0.000 0.265 106 S C 1.765 176.346 174.600 -0.031 0.000 1.342 106 S CA 0.984 59.148 58.200 -0.059 0.000 1.005 106 S CB 0.966 64.234 63.200 0.114 0.000 0.909 106 S HN 2.853 nan 8.310 nan 0.000 0.555 107 G N 1.325 110.138 108.800 0.023 0.000 2.611 107 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.301 107 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.301 107 G C 0.853 175.765 174.900 0.019 0.000 1.233 107 G CA 0.659 45.782 45.100 0.039 0.000 0.993 107 G HN 1.910 nan 8.290 nan 0.000 0.553 108 A N 0.776 123.623 122.820 0.044 0.000 2.259 108 A HA 0.619 4.939 4.320 -0.000 0.000 0.208 108 A C 1.994 179.617 177.584 0.065 0.000 1.201 108 A CA 1.704 53.776 52.037 0.058 0.000 0.824 108 A CB -0.974 18.075 19.000 0.081 0.000 0.838 108 A HN 2.892 nan 8.150 nan 0.000 0.485 109 G N -1.397 107.385 108.800 -0.030 0.000 2.712 109 G HA2 0.008 3.968 3.960 -0.000 0.000 0.683 109 G HA3 0.008 3.968 3.960 -0.000 0.000 0.683 109 G C -0.670 174.207 174.900 -0.038 0.000 1.320 109 G CA -0.560 44.445 45.100 -0.158 0.000 0.847 109 G HN 0.473 nan 8.290 nan 0.000 0.553 110 F N 1.067 121.020 119.950 0.005 0.000 2.334 110 F HA 0.523 5.050 4.527 -0.000 0.000 0.367 110 F C 0.788 176.291 175.800 -0.494 0.000 1.115 110 F CA -1.335 56.575 58.000 -0.150 0.000 1.116 110 F CB 1.452 40.410 39.000 -0.071 0.000 1.230 110 F HN 0.680 nan 8.300 nan 0.000 0.484 111 E N 3.882 123.718 120.200 -0.606 0.000 2.376 111 E HA 0.175 4.525 4.350 -0.000 0.000 0.266 111 E C -0.330 175.756 176.600 -0.856 0.000 1.009 111 E CA -0.472 55.090 56.400 -1.397 0.000 0.902 111 E CB 0.577 29.829 29.700 -0.746 0.000 0.972 111 E HN 0.351 nan 8.360 nan 0.000 0.439 112 R N 2.446 122.309 120.500 -1.063 0.000 2.445 112 R HA 0.426 4.766 4.340 -0.000 0.000 0.308 112 R C -0.489 175.751 176.300 -0.100 0.000 0.961 112 R CA -0.731 55.197 56.100 -0.288 0.000 0.862 112 R CB 1.542 31.893 30.300 0.086 0.000 1.144 112 R HN 0.574 nan 8.270 nan 0.000 0.447 113 A N 2.545 125.352 122.820 -0.021 0.000 2.425 113 A HA 0.142 4.462 4.320 -0.000 0.000 0.242 113 A C 0.183 177.839 177.584 0.119 0.000 1.077 113 A CA -0.211 51.845 52.037 0.032 0.000 0.781 113 A CB 0.217 19.213 19.000 -0.005 0.000 1.020 113 A HN 0.677 nan 8.150 nan 0.000 0.494 114 E N -0.211 120.065 120.200 0.127 0.000 2.404 114 E HA 0.360 4.710 4.350 -0.000 0.000 0.261 114 E C 1.082 177.758 176.600 0.128 0.000 1.074 114 E CA 0.815 57.311 56.400 0.161 0.000 0.917 114 E CB 0.324 30.103 29.700 0.133 0.000 0.965 114 E HN 1.287 nan 8.360 nan 0.000 0.433 115 G N 1.714 110.613 108.800 0.165 0.000 2.225 115 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 115 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 115 G C 0.614 175.563 174.900 0.081 0.000 1.024 115 G CA 0.674 45.857 45.100 0.138 0.000 0.784 115 G HN 0.408 nan 8.290 nan 0.000 0.507 116 S N -1.247 114.479 115.700 0.043 0.000 2.556 116 S HA 0.413 4.883 4.470 -0.000 0.000 0.216 116 S C 0.035 174.289 174.600 -0.576 0.000 0.970 116 S CA 0.161 58.194 58.200 -0.279 0.000 0.912 116 S CB 0.263 63.199 63.200 -0.440 0.000 0.790 116 S HN 0.531 nan 8.310 nan 0.000 0.504 117 Y N 0.055 120.452 120.300 0.162 0.000 2.492 117 Y HA 0.598 5.148 4.550 0.000 0.000 0.346 117 Y C -0.409 175.613 175.900 0.203 0.000 0.997 117 Y CA -1.091 57.117 58.100 0.180 0.000 1.025 117 Y CB 1.122 39.783 38.460 0.335 0.000 1.263 117 Y HN -0.077 nan 8.280 nan 0.000 0.454 118 I N 2.797 123.528 120.570 0.270 0.000 2.474 118 I HA 0.371 4.541 4.170 -0.000 0.000 0.294 118 I C -1.229 175.038 176.117 0.250 0.000 1.005 118 I CA -0.827 60.627 61.300 0.258 0.000 1.113 118 I CB 1.532 39.621 38.000 0.148 0.000 1.289 118 I HN 0.534 nan 8.210 nan 0.000 0.436 119 Y N 6.003 126.445 120.300 0.236 0.000 2.387 119 Y HA 0.632 5.182 4.550 0.000 0.000 0.336 119 Y C -0.190 175.798 175.900 0.147 0.000 1.067 119 Y CA -0.660 57.569 58.100 0.217 0.000 1.114 119 Y CB 2.071 40.621 38.460 0.150 0.000 1.208 119 Y HN 0.379 nan 8.280 nan 0.000 0.458 120 I N 2.646 123.384 120.570 0.280 0.000 2.533 120 I HA 0.876 5.046 4.170 -0.000 0.000 0.290 120 I C -1.398 174.847 176.117 0.214 0.000 1.056 120 I CA -0.386 61.037 61.300 0.205 0.000 1.057 120 I CB 1.118 39.203 38.000 0.142 0.000 1.240 120 I HN 0.716 nan 8.210 nan 0.000 0.423 121 A N 7.664 130.587 122.820 0.172 0.000 2.608 121 A HA 0.775 5.095 4.320 -0.000 0.000 0.292 121 A C -3.020 174.594 177.584 0.051 0.000 1.066 121 A CA -1.187 50.932 52.037 0.136 0.000 0.676 121 A CB 1.523 20.592 19.000 0.115 0.000 1.277 121 A HN 0.420 nan 8.150 nan 0.000 0.413 122 P HA 0.019 nan 4.420 nan 0.000 0.267 122 P C -0.532 176.666 177.300 -0.170 0.000 1.200 122 P CA 0.094 62.939 63.100 -0.425 0.000 0.772 122 P CB 0.404 31.457 31.700 -1.078 0.000 0.855 123 N N 2.648 121.293 118.700 -0.093 0.000 3.245 123 N HA -0.015 4.725 4.740 -0.000 0.000 0.296 123 N C 0.153 175.636 175.510 -0.046 0.000 1.254 123 N CA -0.198 52.825 53.050 -0.046 0.000 1.190 123 N CB -1.237 37.246 38.487 -0.007 0.000 1.460 123 N HN 0.282 nan 8.380 nan 0.000 0.538 124 N N 0.187 118.852 118.700 -0.058 0.000 2.194 124 N HA 0.198 4.938 4.740 -0.000 0.000 0.231 124 N C 0.883 176.416 175.510 0.038 0.000 1.247 124 N CA 0.143 53.182 53.050 -0.018 0.000 0.884 124 N CB 0.174 38.634 38.487 -0.046 0.000 1.146 124 N HN 0.212 nan 8.380 nan 0.000 0.516 125 G N 0.446 109.258 108.800 0.021 0.000 2.176 125 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.232 125 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.232 125 G C 0.654 175.622 174.900 0.112 0.000 0.986 125 G CA 0.289 45.421 45.100 0.054 0.000 0.643 125 G HN 0.318 nan 8.290 nan 0.000 0.522 126 L N 0.767 122.049 121.223 0.098 0.000 2.079 126 L HA 0.186 4.526 4.340 -0.000 0.000 0.210 126 L C 2.330 179.236 176.870 0.061 0.000 1.081 126 L CA 2.325 57.242 54.840 0.128 0.000 0.752 126 L CB -0.297 41.808 42.059 0.076 0.000 0.896 126 L HN 0.435 nan 8.230 nan 0.000 0.433 127 L N -1.374 119.817 121.223 -0.052 0.000 2.612 127 L HA -0.003 4.337 4.340 -0.000 0.000 0.230 127 L C 1.912 178.644 176.870 -0.231 0.000 1.140 127 L CA 0.115 54.860 54.840 -0.158 0.000 0.896 127 L CB -0.905 41.039 42.059 -0.190 0.000 1.065 127 L HN 0.195 nan 8.230 nan 0.000 0.447 128 T N -0.171 114.190 114.554 -0.321 0.000 2.624 128 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 128 T C 2.044 176.526 174.700 -0.365 0.000 1.041 128 T CA 2.443 64.227 62.100 -0.527 0.000 1.159 128 T CB -0.268 67.813 68.868 -1.310 0.000 0.863 128 T HN 0.583 nan 8.240 nan 0.000 0.434 129 T N 0.373 114.767 114.554 -0.267 0.000 2.942 129 T HA 0.013 4.363 4.350 -0.000 0.000 0.265 129 T C 2.055 176.712 174.700 -0.072 0.000 1.062 129 T CA 0.734 62.764 62.100 -0.116 0.000 1.139 129 T CB -0.811 68.067 68.868 0.017 0.000 0.883 129 T HN 0.194 nan 8.240 nan 0.000 0.468 130 V N 2.095 121.944 119.914 -0.108 0.000 2.252 130 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 130 V C 2.781 178.869 176.094 -0.011 0.000 1.056 130 V CA 1.866 64.104 62.300 -0.103 0.000 1.022 130 V CB -0.803 30.672 31.823 -0.580 0.000 0.641 130 V HN 0.476 nan 8.190 nan 0.000 0.445 131 L N -0.716 120.447 121.223 -0.100 0.000 2.093 131 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 131 L C 2.557 179.438 176.870 0.018 0.000 1.085 131 L CA 1.536 56.369 54.840 -0.011 0.000 0.755 131 L CB -0.657 41.354 42.059 -0.079 0.000 0.904 131 L HN 0.370 nan 8.230 nan 0.000 0.435 132 E N 0.264 120.431 120.200 -0.055 0.000 2.058 132 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 132 E C 2.004 178.549 176.600 -0.091 0.000 0.997 132 E CA 1.498 57.856 56.400 -0.070 0.000 0.801 132 E CB 0.089 29.727 29.700 -0.102 0.000 0.746 132 E HN 0.532 nan 8.360 nan 0.000 0.450 133 E N -1.106 119.012 120.200 -0.137 0.000 2.318 133 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 133 E C 1.622 177.965 176.600 -0.428 0.000 0.998 133 E CA 0.418 56.640 56.400 -0.296 0.000 0.859 133 E CB 0.288 29.768 29.700 -0.366 0.000 0.812 133 E HN 0.387 nan 8.360 nan 0.000 0.492 134 H N -0.592 118.473 119.070 -0.009 0.000 2.855 134 H HA 0.218 4.774 4.556 -0.000 0.000 0.259 134 H C 1.135 176.505 175.328 0.071 0.000 0.972 134 H CA 0.673 56.745 56.048 0.041 0.000 1.213 134 H CB 1.064 30.863 29.762 0.061 0.000 1.451 134 H HN 0.151 nan 8.280 nan 0.000 0.484 135 G N 1.340 110.239 108.800 0.165 0.000 2.877 135 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.279 135 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.279 135 G C -0.718 174.352 174.900 0.283 0.000 1.431 135 G CA 0.015 45.213 45.100 0.164 0.000 0.883 135 G HN 0.574 nan 8.290 nan 0.000 0.547 136 Y N -3.060 117.270 120.300 0.050 0.000 2.625 136 Y HA 0.780 5.330 4.550 -0.000 0.000 0.338 136 Y C 0.591 176.519 175.900 0.047 0.000 1.123 136 Y CA -1.285 56.852 58.100 0.061 0.000 1.046 136 Y CB 1.056 39.539 38.460 0.038 0.000 1.299 136 Y HN 0.460 nan 8.280 nan 0.000 0.464 137 L N 0.524 121.812 121.223 0.107 0.000 2.500 137 L HA 0.318 4.658 4.340 -0.000 0.000 0.219 137 L C -0.271 176.626 176.870 0.046 0.000 1.057 137 L CA 0.388 55.238 54.840 0.017 0.000 0.854 137 L CB 0.479 42.588 42.059 0.083 0.000 1.078 137 L HN 0.860 nan 8.230 nan 0.000 0.480 138 E N -0.439 119.879 120.200 0.196 0.000 2.390 138 E HA 0.703 5.053 4.350 -0.000 0.000 0.280 138 E C -1.451 175.195 176.600 0.077 0.000 0.992 138 E CA -0.971 55.481 56.400 0.087 0.000 0.790 138 E CB 2.356 32.113 29.700 0.096 0.000 1.248 138 E HN -0.086 nan 8.360 nan 0.000 0.447 139 A N 1.770 124.425 122.820 -0.276 0.000 2.455 139 A HA 0.697 5.017 4.320 -0.000 0.000 0.300 139 A C -2.001 175.244 177.584 -0.564 0.000 1.040 139 A CA -0.642 51.232 52.037 -0.270 0.000 0.697 139 A CB 0.961 19.830 19.000 -0.218 0.000 1.265 139 A HN 0.533 nan 8.150 nan 0.000 0.407 140 Y N 0.107 120.436 120.300 0.049 0.000 2.512 140 Y HA 0.521 5.071 4.550 0.000 0.000 0.348 140 Y C 0.268 176.188 175.900 0.033 0.000 0.990 140 Y CA -0.667 57.461 58.100 0.047 0.000 1.033 140 Y CB 1.813 40.312 38.460 0.064 0.000 1.259 140 Y HN 0.784 nan 8.280 nan 0.000 0.461 141 E N 1.418 121.723 120.200 0.174 0.000 2.338 141 E HA 0.378 4.728 4.350 -0.000 0.000 0.272 141 E C -1.268 175.404 176.600 0.119 0.000 1.029 141 E CA -0.400 56.067 56.400 0.112 0.000 0.872 141 E CB 0.960 30.708 29.700 0.079 0.000 1.015 141 E HN 0.480 nan 8.360 nan 0.000 0.417 142 V N 5.265 125.231 119.914 0.087 0.000 2.304 142 V HA 0.110 4.230 4.120 -0.000 0.000 0.262 142 V C 0.944 177.044 176.094 0.010 0.000 1.061 142 V CA 0.243 62.573 62.300 0.050 0.000 0.872 142 V CB 0.471 32.320 31.823 0.043 0.000 1.077 142 V HN 0.921 nan 8.190 nan 0.000 0.480 143 T N -0.658 113.896 114.554 -0.000 0.000 2.992 143 T HA 0.107 4.457 4.350 -0.000 0.000 0.255 143 T C 0.985 175.659 174.700 -0.044 0.000 0.938 143 T CA 0.368 62.458 62.100 -0.016 0.000 0.895 143 T CB 0.337 69.213 68.868 0.013 0.000 1.221 143 T HN 0.462 nan 8.240 nan 0.000 0.512 144 S N 4.122 119.791 115.700 -0.051 0.000 2.525 144 S HA 0.188 4.658 4.470 -0.000 0.000 0.285 144 S C -1.135 173.385 174.600 -0.133 0.000 1.283 144 S CA -1.139 57.020 58.200 -0.069 0.000 1.072 144 S CB 0.833 64.007 63.200 -0.043 0.000 0.867 144 S HN 0.207 nan 8.310 nan 0.000 0.492 145 P HA -0.084 nan 4.420 nan 0.000 0.231 145 P C 0.473 177.667 177.300 -0.176 0.000 1.158 145 P CA 0.892 63.921 63.100 -0.119 0.000 0.763 145 P CB 0.064 31.722 31.700 -0.071 0.000 0.805 146 K N -0.010 120.258 120.400 -0.221 0.000 2.288 146 K HA -0.015 4.305 4.320 -0.000 0.000 0.201 146 K C 1.807 177.941 176.600 -0.777 0.000 1.048 146 K CA 1.444 57.519 56.287 -0.354 0.000 0.956 146 K CB -0.117 32.262 32.500 -0.201 0.000 0.746 146 K HN 0.206 nan 8.250 nan 0.000 0.461 147 V N -1.878 117.615 119.914 -0.701 0.000 3.562 147 V HA 0.284 4.404 4.120 -0.000 0.000 0.270 147 V C 0.503 176.405 176.094 -0.320 0.000 1.418 147 V CA -0.509 61.331 62.300 -0.766 0.000 1.033 147 V CB -0.316 31.044 31.823 -0.772 0.000 0.820 147 V HN 0.166 nan 8.190 nan 0.000 0.441 148 I N -2.853 117.569 120.570 -0.246 0.000 3.002 148 I HA 0.805 4.975 4.170 -0.000 0.000 0.310 148 I C -3.020 173.010 176.117 -0.145 0.000 1.087 148 I CA -2.840 58.358 61.300 -0.170 0.000 1.017 148 I CB 1.727 39.624 38.000 -0.173 0.000 1.226 148 I HN -0.195 nan 8.210 nan 0.000 0.443 149 P HA 0.175 nan 4.420 nan 0.000 0.271 149 P C -0.155 177.091 177.300 -0.090 0.000 1.216 149 P CA -0.016 63.025 63.100 -0.099 0.000 0.776 149 P CB 0.703 32.346 31.700 -0.095 0.000 0.881 150 E N 0.988 121.149 120.200 -0.065 0.000 2.110 150 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 150 E C 0.242 176.823 176.600 -0.032 0.000 0.988 150 E CA 1.206 57.579 56.400 -0.046 0.000 0.804 150 E CB 0.050 29.730 29.700 -0.033 0.000 0.745 150 E HN 0.540 nan 8.360 nan 0.000 0.458 151 Q N 0.867 120.651 119.800 -0.027 0.000 2.907 151 Q HA 0.208 4.548 4.340 -0.000 0.000 0.262 151 Q C -2.460 173.538 176.000 -0.003 0.000 0.997 151 Q CA -1.732 54.067 55.803 -0.006 0.000 0.797 151 Q CB 1.475 30.214 28.738 0.002 0.000 1.228 151 Q HN 0.064 nan 8.270 nan 0.000 0.466 152 P HA -0.008 nan 4.420 nan 0.000 0.271 152 P C -0.300 177.061 177.300 0.103 0.000 1.216 152 P CA -0.273 62.819 63.100 -0.013 0.000 0.776 152 P CB 0.858 32.467 31.700 -0.152 0.000 0.881 153 E N 4.631 124.896 120.200 0.109 0.000 2.493 153 E HA -0.003 4.347 4.350 -0.000 0.000 0.255 153 E C -1.576 175.169 176.600 0.242 0.000 0.999 153 E CA -1.190 55.304 56.400 0.158 0.000 0.934 153 E CB 0.070 29.873 29.700 0.172 0.000 0.940 153 E HN 0.280 nan 8.360 nan 0.000 0.473 154 P HA -0.165 nan 4.420 nan 0.000 0.215 154 P C 0.682 177.952 177.300 -0.051 0.000 1.153 154 P CA 1.755 64.884 63.100 0.048 0.000 0.853 154 P CB 0.082 31.787 31.700 0.009 0.000 0.788 155 T N -6.093 108.484 114.554 0.039 0.000 3.163 155 T HA 0.162 4.512 4.350 -0.000 0.000 0.252 155 T C 0.258 175.020 174.700 0.103 0.000 1.056 155 T CA -0.085 62.021 62.100 0.010 0.000 0.947 155 T CB -0.703 68.161 68.868 -0.007 0.000 1.016 155 T HN -0.143 nan 8.240 nan 0.000 0.554 156 F N 1.362 121.353 119.950 0.068 0.000 2.619 156 F HA 0.458 4.985 4.527 0.000 0.000 0.382 156 F C -0.056 175.828 175.800 0.140 0.000 1.466 156 F CA -2.729 55.332 58.000 0.101 0.000 1.137 156 F CB 0.013 39.064 39.000 0.084 0.000 1.205 156 F HN 0.003 nan 8.300 nan 0.000 0.525 157 Y N -0.051 120.261 120.300 0.021 0.000 2.421 157 Y HA 0.002 4.552 4.550 0.000 0.000 0.292 157 Y C 2.400 178.166 175.900 -0.224 0.000 1.136 157 Y CA 1.181 59.077 58.100 -0.340 0.000 1.255 157 Y CB -0.862 36.999 38.460 -0.999 0.000 0.991 157 Y HN 0.311 nan 8.280 nan 0.000 0.552 158 G N -0.508 108.479 108.800 0.312 0.000 2.422 158 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 158 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 158 G C 1.942 177.009 174.900 0.279 0.000 1.146 158 G CA 0.781 46.160 45.100 0.464 0.000 0.769 158 G HN 0.300 nan 8.290 nan 0.000 0.547 159 R N 0.108 120.667 120.500 0.099 0.000 2.062 159 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 159 R C 2.486 178.667 176.300 -0.197 0.000 1.128 159 R CA 1.288 57.231 56.100 -0.263 0.000 0.960 159 R CB -0.110 29.591 30.300 -0.998 0.000 0.855 159 R HN 0.228 nan 8.270 nan 0.000 0.432 160 E N 0.110 120.207 120.200 -0.172 0.000 2.047 160 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 160 E C 1.675 178.157 176.600 -0.197 0.000 0.987 160 E CA 1.109 57.391 56.400 -0.197 0.000 0.799 160 E CB 0.054 29.613 29.700 -0.235 0.000 0.752 160 E HN 0.354 nan 8.360 nan 0.000 0.449 161 M N -0.179 119.313 119.600 -0.181 0.000 2.333 161 M HA 0.138 4.618 4.480 -0.000 0.000 0.257 161 M C 1.436 177.783 176.300 0.078 0.000 1.078 161 M CA 0.055 55.291 55.300 -0.107 0.000 1.005 161 M CB 0.876 33.367 32.600 -0.182 0.000 1.444 161 M HN -0.103 nan 8.290 nan 0.000 0.496 162 V N -1.124 118.845 119.914 0.091 0.000 3.442 162 V HA 0.289 4.409 4.120 -0.000 0.000 0.205 162 V C 2.196 178.294 176.094 0.006 0.000 1.320 162 V CA 0.971 63.351 62.300 0.134 0.000 1.306 162 V CB -0.683 31.315 31.823 0.291 0.000 1.267 162 V HN 0.260 nan 8.190 nan 0.000 0.538 163 A N 0.554 123.333 122.820 -0.068 0.000 1.865 163 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 163 A C 2.097 179.538 177.584 -0.238 0.000 1.191 163 A CA 2.316 54.184 52.037 -0.283 0.000 0.623 163 A CB -0.650 18.114 19.000 -0.393 0.000 0.826 163 A HN 0.481 nan 8.150 nan 0.000 0.444 164 I N 0.411 120.874 120.570 -0.178 0.000 2.099 164 I HA -0.180 3.990 4.170 -0.000 0.000 0.239 164 I C -0.344 175.737 176.117 -0.060 0.000 1.066 164 I CA 1.850 63.065 61.300 -0.141 0.000 1.324 164 I CB -1.157 36.779 38.000 -0.107 0.000 1.037 164 I HN 0.283 nan 8.210 nan 0.000 0.401 165 P HA -0.149 nan 4.420 nan 0.000 0.218 165 P C 1.749 179.038 177.300 -0.020 0.000 1.149 165 P CA 1.934 65.029 63.100 -0.008 0.000 0.817 165 P CB -0.194 31.477 31.700 -0.049 0.000 0.785 166 S N 0.651 116.317 115.700 -0.057 0.000 2.374 166 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 166 S C 2.234 176.761 174.600 -0.121 0.000 1.037 166 S CA 1.524 59.676 58.200 -0.080 0.000 1.024 166 S CB -1.456 61.676 63.200 -0.113 0.000 0.861 166 S HN 0.163 nan 8.310 nan 0.000 0.456 167 A N 1.720 124.427 122.820 -0.187 0.000 1.930 167 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 167 A C 2.177 179.623 177.584 -0.229 0.000 1.175 167 A CA 1.319 53.208 52.037 -0.248 0.000 0.627 167 A CB -1.056 17.744 19.000 -0.334 0.000 0.815 167 A HN 0.727 nan 8.150 nan 0.000 0.443 168 H N -0.085 118.910 119.070 -0.126 0.000 2.353 168 H HA -0.046 4.510 4.556 -0.000 0.000 0.300 168 H C 2.094 177.427 175.328 0.009 0.000 1.090 168 H CA 1.720 57.712 56.048 -0.094 0.000 1.327 168 H CB -0.313 29.291 29.762 -0.262 0.000 1.383 168 H HN 0.417 nan 8.280 nan 0.000 0.508 169 L N 0.204 121.493 121.223 0.110 0.000 2.046 169 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 169 L C 2.929 179.821 176.870 0.037 0.000 1.077 169 L CA 0.989 55.891 54.840 0.103 0.000 0.747 169 L CB -0.523 41.576 42.059 0.067 0.000 0.896 169 L HN 0.199 nan 8.230 nan 0.000 0.432 170 A N 0.012 122.816 122.820 -0.027 0.000 1.972 170 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 170 A C 2.359 179.924 177.584 -0.032 0.000 1.169 170 A CA 1.653 53.655 52.037 -0.057 0.000 0.635 170 A CB -0.606 18.329 19.000 -0.109 0.000 0.810 170 A HN 0.408 nan 8.150 nan 0.000 0.446 171 A N -2.005 120.807 122.820 -0.015 0.000 2.235 171 A HA 0.405 4.725 4.320 -0.000 0.000 0.208 171 A C 1.724 179.337 177.584 0.049 0.000 1.172 171 A CA 1.244 53.286 52.037 0.007 0.000 0.786 171 A CB -0.826 18.172 19.000 -0.004 0.000 0.804 171 A HN 1.876 nan 8.150 nan 0.000 0.479 172 G N -1.965 106.874 108.800 0.064 0.000 2.159 172 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.227 172 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.227 172 G C 0.051 174.995 174.900 0.073 0.000 0.986 172 G CA -0.076 45.053 45.100 0.048 0.000 0.651 172 G HN 0.640 nan 8.290 nan 0.000 0.523 173 F N 2.762 122.713 119.950 0.002 0.000 2.602 173 F HA 0.475 5.002 4.527 -0.000 0.000 0.385 173 F C -1.420 174.358 175.800 -0.038 0.000 1.063 173 F CA -1.335 56.659 58.000 -0.009 0.000 1.233 173 F CB 0.657 39.665 39.000 0.014 0.000 1.067 173 F HN -0.006 nan 8.300 nan 0.000 0.564 174 P HA -0.041 nan 4.420 nan 0.000 0.267 174 P C 0.544 177.753 177.300 -0.151 0.000 1.209 174 P CA -0.065 62.860 63.100 -0.293 0.000 0.763 174 P CB 0.788 32.247 31.700 -0.401 0.000 0.816 175 L N 4.628 125.812 121.223 -0.065 0.000 2.013 175 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 175 L C 2.008 178.622 176.870 -0.427 0.000 1.073 175 L CA 2.647 57.443 54.840 -0.074 0.000 0.753 175 L CB -1.376 40.697 42.059 0.023 0.000 0.890 175 L HN 0.413 nan 8.230 nan 0.000 0.432 176 S N -1.845 113.513 115.700 -0.571 0.000 2.547 176 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 176 S C 1.500 175.792 174.600 -0.514 0.000 0.980 176 S CA 0.996 58.620 58.200 -0.960 0.000 0.941 176 S CB -0.658 62.295 63.200 -0.412 0.000 0.763 176 S HN 0.697 nan 8.310 nan 0.000 0.532 177 E N 0.867 120.899 120.200 -0.280 0.000 2.479 177 E HA 0.066 4.416 4.350 -0.000 0.000 0.193 177 E C 1.792 178.491 176.600 0.165 0.000 1.049 177 E CA 0.485 56.834 56.400 -0.084 0.000 0.870 177 E CB 0.369 29.909 29.700 -0.267 0.000 0.944 177 E HN 0.646 nan 8.360 nan 0.000 0.492 178 V N -2.285 117.694 119.914 0.108 0.000 3.041 178 V HA 0.229 4.349 4.120 -0.000 0.000 0.260 178 V C 0.847 176.975 176.094 0.056 0.000 1.105 178 V CA 1.013 63.374 62.300 0.101 0.000 1.125 178 V CB -0.126 31.734 31.823 0.062 0.000 0.730 178 V HN 0.175 nan 8.190 nan 0.000 0.479 179 G N 0.647 109.485 108.800 0.063 0.000 2.333 179 G HA2 0.308 4.268 3.960 -0.000 0.000 0.288 179 G HA3 0.308 4.268 3.960 -0.000 0.000 0.288 179 G C -0.644 174.355 174.900 0.166 0.000 1.286 179 G CA -0.704 44.453 45.100 0.094 0.000 0.865 179 G HN 0.790 nan 8.290 nan 0.000 0.506 180 R N 0.306 120.901 120.500 0.158 0.000 2.641 180 R HA 0.528 4.868 4.340 -0.000 0.000 0.269 180 R C -2.364 174.084 176.300 0.247 0.000 1.074 180 R CA -0.913 55.294 56.100 0.178 0.000 1.133 180 R CB 0.554 30.916 30.300 0.102 0.000 1.029 180 R HN 0.321 nan 8.270 nan 0.000 0.488 181 P HA 0.018 nan 4.420 nan 0.000 0.269 181 P C -0.703 176.575 177.300 -0.038 0.000 1.209 181 P CA -0.003 63.096 63.100 -0.002 0.000 0.776 181 P CB 0.610 32.289 31.700 -0.035 0.000 0.876 182 L N 2.474 123.630 121.223 -0.111 0.000 2.295 182 L HA 0.303 4.643 4.340 -0.000 0.000 0.285 182 L C 1.038 177.853 176.870 -0.093 0.000 1.035 182 L CA -0.672 54.111 54.840 -0.095 0.000 0.806 182 L CB 0.899 42.894 42.059 -0.106 0.000 1.214 182 L HN 0.335 nan 8.230 nan 0.000 0.426 183 E N 0.982 121.111 120.200 -0.118 0.000 2.390 183 E HA -0.079 4.271 4.350 -0.000 0.000 0.261 183 E C 0.258 176.783 176.600 -0.126 0.000 1.076 183 E CA -0.057 56.287 56.400 -0.094 0.000 0.905 183 E CB 0.941 30.600 29.700 -0.068 0.000 0.984 183 E HN 0.521 nan 8.360 nan 0.000 0.427 184 D N 0.816 121.234 120.400 0.031 0.000 2.149 184 D HA -0.234 4.406 4.640 -0.000 0.000 0.198 184 D C 1.638 177.944 176.300 0.010 0.000 0.990 184 D CA 1.473 55.526 54.000 0.087 0.000 0.839 184 D CB 0.103 40.999 40.800 0.160 0.000 0.948 184 D HN 0.642 nan 8.370 nan 0.000 0.460 185 H N -0.360 118.724 119.070 0.023 0.000 2.546 185 H HA 0.079 4.635 4.556 -0.000 0.000 0.277 185 H C 1.044 176.373 175.328 0.001 0.000 1.004 185 H CA 0.883 56.935 56.048 0.008 0.000 1.231 185 H CB -0.198 29.570 29.762 0.009 0.000 1.382 185 H HN 0.347 nan 8.280 nan 0.000 0.580 186 E N 1.043 120.947 120.200 -0.493 0.000 2.435 186 E HA 0.154 4.504 4.350 -0.000 0.000 0.195 186 E C 0.243 176.754 176.600 -0.149 0.000 1.029 186 E CA -0.061 56.154 56.400 -0.308 0.000 0.865 186 E CB 0.451 29.948 29.700 -0.338 0.000 0.833 186 E HN 0.497 nan 8.360 nan 0.000 0.510 187 I N 2.402 122.889 120.570 -0.138 0.000 2.301 187 I HA 0.054 4.224 4.170 -0.000 0.000 0.292 187 I C 0.063 176.126 176.117 -0.089 0.000 1.046 187 I CA -0.607 60.618 61.300 -0.125 0.000 1.282 187 I CB 1.086 38.972 38.000 -0.191 0.000 1.409 187 I HN -0.235 nan 8.210 nan 0.000 0.484 188 V N 7.624 127.498 119.914 -0.067 0.000 2.673 188 V HA 0.105 4.225 4.120 -0.000 0.000 0.303 188 V C 0.573 176.623 176.094 -0.073 0.000 1.046 188 V CA 0.183 62.458 62.300 -0.041 0.000 1.126 188 V CB 0.195 32.010 31.823 -0.014 0.000 0.934 188 V HN 0.708 nan 8.190 nan 0.000 0.487 189 R N 3.434 123.892 120.500 -0.069 0.000 2.750 189 R HA 0.625 4.965 4.340 -0.000 0.000 0.281 189 R C -0.809 175.460 176.300 -0.052 0.000 0.972 189 R CA -0.638 55.372 56.100 -0.151 0.000 0.912 189 R CB 2.058 32.250 30.300 -0.179 0.000 1.187 189 R HN 0.659 nan 8.270 nan 0.000 0.464 190 F N -0.441 119.498 119.950 -0.019 0.000 2.378 190 F HA 0.466 4.993 4.527 -0.000 0.000 0.325 190 F C 0.135 175.929 175.800 -0.011 0.000 1.097 190 F CA -1.446 56.546 58.000 -0.013 0.000 1.079 190 F CB 0.454 39.445 39.000 -0.015 0.000 1.240 190 F HN 0.287 nan 8.300 nan 0.000 0.519 191 N N 1.549 120.433 118.700 0.308 0.000 2.470 191 N HA 0.185 4.925 4.740 -0.000 0.000 0.268 191 N C -1.080 174.604 175.510 0.289 0.000 1.136 191 N CA -0.298 52.870 53.050 0.197 0.000 0.961 191 N CB 0.527 39.084 38.487 0.117 0.000 1.067 191 N HN 0.716 nan 8.380 nan 0.000 0.468 192 R N 3.780 124.400 120.500 0.201 0.000 2.215 192 R HA 0.390 4.730 4.340 -0.000 0.000 0.337 192 R C -2.167 174.194 176.300 0.101 0.000 1.010 192 R CA -1.671 54.546 56.100 0.195 0.000 0.871 192 R CB 0.511 30.903 30.300 0.154 0.000 1.134 192 R HN 0.532 nan 8.270 nan 0.000 0.477 193 P HA 0.004 nan 4.420 nan 0.000 0.264 193 P C -0.953 176.374 177.300 0.046 0.000 1.193 193 P CA 0.040 63.170 63.100 0.049 0.000 0.763 193 P CB 1.024 32.745 31.700 0.035 0.000 0.810 194 A N 3.408 126.249 122.820 0.035 0.000 2.371 194 A HA 0.284 4.604 4.320 -0.000 0.000 0.257 194 A C 0.063 177.666 177.584 0.032 0.000 1.089 194 A CA -0.509 51.546 52.037 0.030 0.000 0.794 194 A CB 0.280 19.292 19.000 0.019 0.000 1.029 194 A HN 0.408 nan 8.150 nan 0.000 0.488 195 V N 2.513 122.448 119.914 0.035 0.000 2.521 195 V HA 0.118 4.238 4.120 -0.000 0.000 0.286 195 V C 0.447 176.554 176.094 0.021 0.000 1.034 195 V CA 0.323 62.644 62.300 0.034 0.000 1.045 195 V CB 0.440 32.288 31.823 0.043 0.000 0.974 195 V HN 0.969 nan 8.190 nan 0.000 0.480 196 E N 3.154 123.365 120.200 0.018 0.000 2.204 196 E HA 0.378 4.727 4.350 -0.000 0.000 0.276 196 E C -0.579 176.026 176.600 0.009 0.000 0.974 196 E CA -0.562 55.845 56.400 0.012 0.000 0.815 196 E CB 1.262 30.969 29.700 0.012 0.000 1.119 196 E HN 0.627 nan 8.360 nan 0.000 0.393 197 Q N 1.959 121.762 119.800 0.005 0.000 2.296 197 Q HA 0.189 4.529 4.340 -0.000 0.000 0.257 197 Q C -0.939 175.063 176.000 0.003 0.000 0.942 197 Q CA -0.153 55.651 55.803 0.002 0.000 0.939 197 Q CB 1.167 29.904 28.738 -0.002 0.000 1.198 197 Q HN 0.351 nan 8.270 nan 0.000 0.429 198 D N 2.079 122.481 120.400 0.003 0.000 2.432 198 D HA 0.301 4.941 4.640 -0.000 0.000 0.265 198 D C 0.678 176.980 176.300 0.002 0.000 1.160 198 D CA 0.391 54.393 54.000 0.004 0.000 0.911 198 D CB 0.657 41.460 40.800 0.006 0.000 1.052 198 D HN 0.814 nan 8.370 nan 0.000 0.508 199 G N 3.541 112.341 108.800 0.000 0.000 2.574 199 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.301 199 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.301 199 G C 0.763 175.662 174.900 -0.002 0.000 1.166 199 G CA 0.276 45.376 45.100 -0.001 0.000 0.971 199 G HN 0.496 nan 8.290 nan 0.000 0.542 200 E N 1.464 121.663 120.200 -0.002 0.000 2.474 200 E HA 0.475 4.825 4.350 -0.000 0.000 0.195 200 E C 1.182 177.781 176.600 -0.002 0.000 1.039 200 E CA 0.368 56.766 56.400 -0.003 0.000 0.881 200 E CB 0.658 30.356 29.700 -0.004 0.000 0.970 200 E HN 0.767 nan 8.360 nan 0.000 0.486 201 A N 1.416 124.237 122.820 0.001 0.000 2.322 201 A HA 0.502 4.822 4.320 -0.000 0.000 0.269 201 A C -0.230 177.356 177.584 0.004 0.000 1.094 201 A CA -0.341 51.698 52.037 0.004 0.000 0.807 201 A CB 0.431 19.435 19.000 0.008 0.000 1.047 201 A HN 0.138 nan 8.150 nan 0.000 0.487 202 L N 2.059 123.285 121.223 0.006 0.000 2.296 202 L HA 0.504 4.844 4.340 -0.000 0.000 0.286 202 L C -0.936 175.944 176.870 0.016 0.000 1.023 202 L CA -0.738 54.108 54.840 0.009 0.000 0.812 202 L CB 1.807 43.869 42.059 0.005 0.000 1.223 202 L HN 0.414 nan 8.230 nan 0.000 0.421 203 V N 2.688 122.613 119.914 0.019 0.000 2.378 203 V HA 0.776 4.896 4.120 -0.000 0.000 0.288 203 V C 0.401 176.512 176.094 0.027 0.000 1.016 203 V CA -0.257 62.056 62.300 0.023 0.000 0.840 203 V CB 1.110 32.944 31.823 0.019 0.000 0.994 203 V HN 0.953 nan 8.190 nan 0.000 0.431 204 G N 3.269 112.089 108.800 0.032 0.000 3.195 204 G HA2 0.851 4.811 3.960 -0.000 0.000 0.217 204 G HA3 0.851 4.811 3.960 -0.000 0.000 0.217 204 G C -0.735 174.185 174.900 0.033 0.000 1.166 204 G CA 0.027 45.148 45.100 0.036 0.000 0.812 204 G HN 1.113 nan 8.290 nan 0.000 0.617 205 V N -2.641 117.292 119.914 0.032 0.000 3.130 205 V HA 0.771 4.891 4.120 -0.000 0.000 0.310 205 V C -0.314 175.798 176.094 0.030 0.000 1.158 205 V CA -1.095 61.222 62.300 0.028 0.000 1.029 205 V CB 1.497 33.330 31.823 0.016 0.000 1.057 205 V HN 0.632 nan 8.190 nan 0.000 0.436 206 V N 3.077 123.010 119.914 0.033 0.000 2.421 206 V HA 0.177 4.297 4.120 -0.000 0.000 0.271 206 V C 1.720 177.825 176.094 0.019 0.000 1.031 206 V CA 0.942 63.264 62.300 0.036 0.000 1.032 206 V CB 0.254 32.099 31.823 0.037 0.000 1.009 206 V HN 1.220 nan 8.190 nan 0.000 0.477 207 S N 3.639 119.353 115.700 0.023 0.000 2.436 207 S HA 0.383 4.853 4.470 -0.000 0.000 0.228 207 S C 0.697 175.301 174.600 0.007 0.000 1.014 207 S CA 0.415 58.611 58.200 -0.005 0.000 0.950 207 S CB 0.214 63.382 63.200 -0.054 0.000 0.784 207 S HN 1.331 nan 8.310 nan 0.000 0.504 208 A N 0.460 123.296 122.820 0.026 0.000 2.594 208 A HA 0.588 4.908 4.320 -0.000 0.000 0.296 208 A C -1.258 176.203 177.584 -0.205 0.000 1.056 208 A CA -0.860 51.133 52.037 -0.074 0.000 0.693 208 A CB 0.603 19.562 19.000 -0.067 0.000 1.278 208 A HN 0.185 nan 8.150 nan 0.000 0.408 209 I N 1.827 122.206 120.570 -0.318 0.000 2.342 209 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 209 I C -0.126 175.468 176.117 -0.872 0.000 1.010 209 I CA -0.074 60.921 61.300 -0.508 0.000 1.308 209 I CB 1.217 38.987 38.000 -0.384 0.000 1.400 209 I HN 0.756 nan 8.210 nan 0.000 0.488 210 D N 6.661 126.556 120.400 -0.842 0.000 2.453 210 D HA 0.098 4.738 4.640 -0.000 0.000 0.223 210 D C 0.127 176.167 176.300 -0.434 0.000 1.183 210 D CA -0.110 53.386 54.000 -0.841 0.000 0.933 210 D CB 0.149 40.426 40.800 -0.873 0.000 1.038 210 D HN 0.264 nan 8.370 nan 0.000 0.513 211 H N 3.498 122.442 119.070 -0.210 0.000 2.615 211 H HA 0.177 4.733 4.556 -0.000 0.000 0.363 211 H C -1.392 173.679 175.328 -0.427 0.000 1.148 211 H CA -1.503 54.435 56.048 -0.183 0.000 1.401 211 H CB 0.702 30.389 29.762 -0.125 0.000 1.461 211 H HN 0.431 nan 8.280 nan 0.000 0.588 212 P HA 0.030 nan 4.420 nan 0.000 0.255 212 P C 0.425 177.539 177.300 -0.311 0.000 1.301 212 P CA 0.354 63.213 63.100 -0.402 0.000 0.817 212 P CB -0.048 31.351 31.700 -0.501 0.000 1.259 213 F N 0.181 120.158 119.950 0.045 0.000 2.473 213 F HA 0.328 4.855 4.527 -0.000 0.000 0.294 213 F C 1.919 177.512 175.800 -0.344 0.000 1.103 213 F CA 0.718 58.659 58.000 -0.098 0.000 1.442 213 F CB -1.120 37.773 39.000 -0.179 0.000 1.097 213 F HN 0.065 nan 8.300 nan 0.000 0.547 214 G N 0.996 109.489 108.800 -0.512 0.000 2.160 214 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 214 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 214 G C -0.141 174.498 174.900 -0.435 0.000 1.022 214 G CA -0.240 44.217 45.100 -1.071 0.000 0.741 214 G HN 0.282 nan 8.290 nan 0.000 0.508 215 N N -0.648 117.939 118.700 -0.189 0.000 2.467 215 N HA 0.445 5.185 4.740 -0.000 0.000 0.262 215 N C 0.196 175.656 175.510 -0.083 0.000 1.234 215 N CA -0.052 53.001 53.050 0.005 0.000 0.952 215 N CB 1.653 40.316 38.487 0.292 0.000 1.158 215 N HN 0.125 nan 8.380 nan 0.000 0.463 216 V N 1.721 121.671 119.914 0.060 0.000 2.384 216 V HA 0.290 4.410 4.120 -0.000 0.000 0.287 216 V C -0.680 175.555 176.094 0.234 0.000 1.020 216 V CA -0.778 61.544 62.300 0.037 0.000 0.850 216 V CB 0.650 32.471 31.823 -0.004 0.000 0.987 216 V HN 0.515 nan 8.190 nan 0.000 0.436 217 W N 3.019 124.281 121.300 -0.063 0.000 2.520 217 W HA 0.690 5.350 4.660 -0.000 0.000 0.323 217 W C 0.610 177.075 176.519 -0.090 0.000 1.062 217 W CA -0.909 56.386 57.345 -0.083 0.000 1.215 217 W CB 1.770 31.187 29.460 -0.073 0.000 1.340 217 W HN 0.661 nan 8.180 nan 0.000 0.516 218 T N -0.660 113.957 114.554 0.106 0.000 2.949 218 T HA 0.246 4.596 4.350 -0.000 0.000 0.287 218 T C 0.704 175.404 174.700 0.001 0.000 1.034 218 T CA -0.759 61.371 62.100 0.049 0.000 1.018 218 T CB 1.372 70.266 68.868 0.044 0.000 1.135 218 T HN 0.394 nan 8.240 nan 0.000 0.532 219 N N 0.410 119.120 118.700 0.016 0.000 2.370 219 N HA 0.054 4.794 4.740 -0.000 0.000 0.198 219 N C -0.053 175.623 175.510 0.276 0.000 1.156 219 N CA -0.228 52.850 53.050 0.046 0.000 0.839 219 N CB -0.525 37.974 38.487 0.020 0.000 0.989 219 N HN 0.708 nan 8.380 nan 0.000 0.468 220 I N 1.853 122.561 120.570 0.230 0.000 2.322 220 I HA 0.030 4.200 4.170 -0.000 0.000 0.292 220 I C 0.814 177.030 176.117 0.164 0.000 1.060 220 I CA -0.369 61.029 61.300 0.163 0.000 1.309 220 I CB 0.150 38.186 38.000 0.059 0.000 1.415 220 I HN 0.146 nan 8.210 nan 0.000 0.492 221 H N 6.455 125.498 119.070 -0.044 0.000 2.547 221 H HA 0.185 4.741 4.556 -0.000 0.000 0.362 221 H C 1.202 176.363 175.328 -0.279 0.000 1.181 221 H CA -0.190 55.638 56.048 -0.366 0.000 1.376 221 H CB 1.248 30.745 29.762 -0.441 0.000 1.488 221 H HN 0.600 nan 8.280 nan 0.000 0.583 222 R N 0.594 120.569 120.500 -0.875 0.000 2.113 222 R HA -0.189 4.151 4.340 -0.000 0.000 0.244 222 R C 1.998 178.151 176.300 -0.246 0.000 1.142 222 R CA 2.610 58.382 56.100 -0.547 0.000 0.953 222 R CB -0.569 29.345 30.300 -0.643 0.000 0.860 222 R HN 0.810 nan 8.270 nan 0.000 0.438 223 T N -1.393 113.151 114.554 -0.017 0.000 2.833 223 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 223 T C 1.393 176.080 174.700 -0.022 0.000 1.054 223 T CA 1.519 63.633 62.100 0.023 0.000 1.135 223 T CB -0.314 68.596 68.868 0.070 0.000 0.869 223 T HN 0.263 nan 8.240 nan 0.000 0.466 224 D N 1.472 121.866 120.400 -0.010 0.000 2.144 224 D HA 0.024 4.664 4.640 -0.000 0.000 0.200 224 D C 2.207 178.477 176.300 -0.050 0.000 0.978 224 D CA 0.876 54.863 54.000 -0.022 0.000 0.833 224 D CB -0.198 40.604 40.800 0.004 0.000 0.961 224 D HN 0.406 nan 8.370 nan 0.000 0.470 225 L N 0.836 122.006 121.223 -0.087 0.000 2.056 225 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 225 L C 2.351 179.160 176.870 -0.100 0.000 1.078 225 L CA 1.082 55.860 54.840 -0.103 0.000 0.749 225 L CB -0.452 41.517 42.059 -0.149 0.000 0.901 225 L HN -0.049 nan 8.230 nan 0.000 0.433 226 E N 0.363 120.495 120.200 -0.113 0.000 2.110 226 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 226 E C 2.106 178.663 176.600 -0.071 0.000 0.988 226 E CA 1.123 57.462 56.400 -0.101 0.000 0.804 226 E CB -0.037 29.599 29.700 -0.107 0.000 0.745 226 E HN 0.302 nan 8.360 nan 0.000 0.458 227 K N 0.372 120.736 120.400 -0.059 0.000 2.280 227 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 227 K C 1.523 178.099 176.600 -0.039 0.000 1.047 227 K CA 1.055 57.316 56.287 -0.044 0.000 0.942 227 K CB 0.098 32.576 32.500 -0.037 0.000 0.739 227 K HN 0.077 nan 8.250 nan 0.000 0.457 228 A N -0.429 122.365 122.820 -0.043 0.000 2.348 228 A HA 0.295 4.615 4.320 -0.000 0.000 0.224 228 A C 1.184 178.745 177.584 -0.038 0.000 1.227 228 A CA 0.455 52.470 52.037 -0.036 0.000 0.885 228 A CB -0.050 18.931 19.000 -0.032 0.000 0.933 228 A HN 0.424 nan 8.150 nan 0.000 0.506 229 G N -0.242 108.530 108.800 -0.047 0.000 2.155 229 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 229 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 229 G C 0.153 175.021 174.900 -0.054 0.000 0.983 229 G CA 0.473 45.544 45.100 -0.048 0.000 0.676 229 G HN 0.523 nan 8.290 nan 0.000 0.528 230 I N 1.726 122.258 120.570 -0.063 0.000 2.436 230 I HA 0.493 4.663 4.170 -0.000 0.000 0.289 230 I C 1.208 177.260 176.117 -0.108 0.000 1.083 230 I CA 0.604 61.863 61.300 -0.068 0.000 1.372 230 I CB 0.762 38.725 38.000 -0.063 0.000 1.408 230 I HN 0.187 nan 8.210 nan 0.000 0.516 231 G N 4.801 113.546 108.800 -0.092 0.000 2.816 231 G HA2 0.474 4.434 3.960 -0.000 0.000 0.288 231 G HA3 0.474 4.434 3.960 -0.000 0.000 0.288 231 G C -1.226 173.637 174.900 -0.062 0.000 1.334 231 G CA -0.584 44.434 45.100 -0.137 0.000 0.978 231 G HN 0.238 nan 8.290 nan 0.000 0.493 232 Y N 0.156 120.428 120.300 -0.046 0.000 2.717 232 Y HA 0.319 4.869 4.550 -0.000 0.000 0.330 232 Y C 1.645 177.527 175.900 -0.029 0.000 1.217 232 Y CA 1.421 59.497 58.100 -0.039 0.000 1.506 232 Y CB 0.913 39.348 38.460 -0.042 0.000 1.268 232 Y HN 1.112 nan 8.280 nan 0.000 0.561 233 G N 1.028 109.920 108.800 0.153 0.000 2.259 233 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 233 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 233 G C 0.307 175.237 174.900 0.050 0.000 1.001 233 G CA -0.327 44.817 45.100 0.074 0.000 0.627 233 G HN 1.044 nan 8.290 nan 0.000 0.501 234 A N 1.205 124.052 122.820 0.046 0.000 2.492 234 A HA 0.600 4.920 4.320 -0.000 0.000 0.254 234 A C 0.793 178.395 177.584 0.030 0.000 1.091 234 A CA 0.205 52.257 52.037 0.025 0.000 0.768 234 A CB 0.070 19.075 19.000 0.008 0.000 1.028 234 A HN 0.475 nan 8.150 nan 0.000 0.498 235 R N 1.939 122.455 120.500 0.025 0.000 2.370 235 R HA 0.354 4.694 4.340 -0.000 0.000 0.309 235 R C -0.860 175.457 176.300 0.028 0.000 1.059 235 R CA 0.221 56.338 56.100 0.029 0.000 0.981 235 R CB 0.213 30.527 30.300 0.025 0.000 0.972 235 R HN 0.674 nan 8.270 nan 0.000 0.437 236 L N 2.914 124.159 121.223 0.037 0.000 2.342 236 L HA 0.533 4.873 4.340 -0.000 0.000 0.271 236 L C 0.197 177.098 176.870 0.050 0.000 1.008 236 L CA -0.838 54.024 54.840 0.037 0.000 0.818 236 L CB 2.013 44.092 42.059 0.034 0.000 1.296 236 L HN 0.402 nan 8.230 nan 0.000 0.427 237 R N 2.772 123.299 120.500 0.045 0.000 2.265 237 R HA 0.539 4.879 4.340 -0.000 0.000 0.328 237 R C -1.513 174.830 176.300 0.072 0.000 0.969 237 R CA -0.574 55.560 56.100 0.058 0.000 0.832 237 R CB 1.103 31.424 30.300 0.035 0.000 1.139 237 R HN 0.564 nan 8.270 nan 0.000 0.457 238 L N 4.321 125.617 121.223 0.121 0.000 2.298 238 L HA 0.417 4.757 4.340 -0.000 0.000 0.284 238 L C -0.934 176.056 176.870 0.200 0.000 1.013 238 L CA -0.260 54.662 54.840 0.137 0.000 0.824 238 L CB 1.963 44.099 42.059 0.129 0.000 1.221 238 L HN 0.635 nan 8.230 nan 0.000 0.418 239 T N 5.564 120.196 114.554 0.130 0.000 2.794 239 T HA 0.549 4.899 4.350 -0.000 0.000 0.280 239 T C -0.256 174.523 174.700 0.132 0.000 0.987 239 T CA -0.418 61.748 62.100 0.111 0.000 0.993 239 T CB 1.220 70.113 68.868 0.043 0.000 0.939 239 T HN 0.343 nan 8.240 nan 0.000 0.449 240 L N 2.423 123.749 121.223 0.172 0.000 2.346 240 L HA 0.444 4.784 4.340 -0.000 0.000 0.274 240 L C 0.576 177.510 176.870 0.107 0.000 1.007 240 L CA -0.727 54.211 54.840 0.163 0.000 0.818 240 L CB 1.447 43.662 42.059 0.259 0.000 1.284 240 L HN 0.668 nan 8.230 nan 0.000 0.424 241 D N 2.131 122.581 120.400 0.083 0.000 3.077 241 D HA -0.204 4.436 4.640 -0.000 0.000 0.217 241 D C 1.160 177.484 176.300 0.040 0.000 1.162 241 D CA 1.586 55.623 54.000 0.062 0.000 0.943 241 D CB -0.595 40.248 40.800 0.072 0.000 1.122 241 D HN 1.085 nan 8.370 nan 0.000 0.413 242 G N -1.937 106.884 108.800 0.035 0.000 2.175 242 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.265 242 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.265 242 G C 1.084 175.985 174.900 0.003 0.000 0.979 242 G CA 1.733 46.844 45.100 0.018 0.000 0.663 242 G HN 1.380 nan 8.290 nan 0.000 0.533 243 V N -4.009 115.903 119.914 -0.004 0.000 3.161 243 V HA 0.471 4.591 4.120 -0.000 0.000 0.228 243 V C 1.237 177.285 176.094 -0.077 0.000 1.415 243 V CA 0.234 62.515 62.300 -0.031 0.000 1.285 243 V CB -0.084 31.726 31.823 -0.021 0.000 1.100 243 V HN 0.210 nan 8.190 nan 0.000 0.478 244 L N 4.921 126.098 121.223 -0.078 0.000 2.385 244 L HA 0.450 4.790 4.340 -0.000 0.000 0.285 244 L C -2.402 174.270 176.870 -0.329 0.000 1.125 244 L CA -1.167 53.545 54.840 -0.212 0.000 0.890 244 L CB 0.557 42.546 42.059 -0.116 0.000 1.251 244 L HN 0.257 nan 8.230 nan 0.000 0.445 245 P HA 0.533 nan 4.420 nan 0.000 0.283 245 P C -1.087 175.773 177.300 -0.733 0.000 1.271 245 P CA -0.479 62.412 63.100 -0.348 0.000 0.841 245 P CB 1.325 32.917 31.700 -0.180 0.000 1.122 246 F N -1.112 118.834 119.950 -0.006 0.000 2.601 246 F HA 0.438 4.965 4.527 0.000 0.000 0.309 246 F C 0.220 176.026 175.800 0.011 0.000 1.089 246 F CA -0.522 57.480 58.000 0.002 0.000 0.940 246 F CB 2.401 41.410 39.000 0.016 0.000 1.273 246 F HN 0.174 nan 8.300 nan 0.000 0.450 247 E N 1.527 121.845 120.200 0.197 0.000 2.246 247 E HA 0.831 5.181 4.350 -0.000 0.000 0.266 247 E C -1.309 175.360 176.600 0.115 0.000 0.880 247 E CA -0.946 55.526 56.400 0.119 0.000 0.762 247 E CB 2.430 32.169 29.700 0.065 0.000 1.180 247 E HN 0.732 nan 8.360 nan 0.000 0.416 248 A N 3.529 126.405 122.820 0.093 0.000 2.597 248 A HA 0.593 4.912 4.320 -0.000 0.000 0.292 248 A C -2.877 174.745 177.584 0.063 0.000 1.057 248 A CA -1.307 50.777 52.037 0.078 0.000 0.674 248 A CB 1.328 20.382 19.000 0.090 0.000 1.278 248 A HN 0.358 nan 8.150 nan 0.000 0.416 249 P HA 0.361 nan 4.420 nan 0.000 0.274 249 P C -0.456 176.885 177.300 0.068 0.000 1.231 249 P CA -0.233 62.898 63.100 0.052 0.000 0.790 249 P CB 0.629 32.353 31.700 0.040 0.000 0.951 250 L N 3.181 124.455 121.223 0.084 0.000 2.418 250 L HA 0.290 4.630 4.340 -0.000 0.000 0.274 250 L C 0.249 177.237 176.870 0.197 0.000 1.135 250 L CA 0.935 55.856 54.840 0.135 0.000 0.870 250 L CB -0.339 41.789 42.059 0.115 0.000 1.154 250 L HN 0.552 nan 8.230 nan 0.000 0.462 251 T N 1.979 116.622 114.554 0.147 0.000 2.916 251 T HA 0.575 4.925 4.350 -0.000 0.000 0.292 251 T C -2.198 172.384 174.700 -0.196 0.000 1.055 251 T CA -1.752 60.311 62.100 -0.062 0.000 1.009 251 T CB 1.678 70.493 68.868 -0.089 0.000 1.118 251 T HN 0.339 nan 8.240 nan 0.000 0.497 252 P HA 0.110 nan 4.420 nan 0.000 0.218 252 P C 0.541 177.665 177.300 -0.294 0.000 1.149 252 P CA 0.930 63.714 63.100 -0.527 0.000 0.817 252 P CB 0.201 31.522 31.700 -0.632 0.000 0.785 253 T N -3.772 110.573 114.554 -0.348 0.000 2.787 253 T HA 0.378 4.728 4.350 -0.000 0.000 0.297 253 T C 0.075 174.466 174.700 -0.515 0.000 1.221 253 T CA -0.607 61.179 62.100 -0.524 0.000 1.006 253 T CB 0.125 68.799 68.868 -0.324 0.000 1.328 253 T HN -0.335 nan 8.240 nan 0.000 0.509 254 F N 1.172 120.939 119.950 -0.305 0.000 2.113 254 F HA 0.141 4.668 4.527 -0.000 0.000 0.297 254 F C 2.769 178.481 175.800 -0.147 0.000 1.103 254 F CA 1.179 59.022 58.000 -0.261 0.000 1.248 254 F CB -0.917 37.913 39.000 -0.284 0.000 0.999 254 F HN 0.631 nan 8.300 nan 0.000 0.475 255 A N -0.048 122.805 122.820 0.055 0.000 2.125 255 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 255 A C 1.715 179.290 177.584 -0.016 0.000 1.156 255 A CA 1.738 53.783 52.037 0.014 0.000 0.671 255 A CB -0.805 18.195 19.000 -0.000 0.000 0.794 255 A HN 0.297 nan 8.150 nan 0.000 0.459 256 D N 0.222 120.593 120.400 -0.048 0.000 2.309 256 D HA -0.014 4.626 4.640 -0.000 0.000 0.212 256 D C 1.945 178.232 176.300 -0.022 0.000 0.968 256 D CA 1.121 55.089 54.000 -0.054 0.000 0.882 256 D CB -0.235 40.508 40.800 -0.096 0.000 0.918 256 D HN 0.491 nan 8.370 nan 0.000 0.503 257 A N 0.131 122.951 122.820 -0.001 0.000 2.121 257 A HA 0.310 4.630 4.320 -0.000 0.000 0.218 257 A C 1.656 179.252 177.584 0.021 0.000 1.154 257 A CA 1.594 53.645 52.037 0.022 0.000 0.679 257 A CB -0.254 18.773 19.000 0.045 0.000 0.795 257 A HN 0.342 nan 8.150 nan 0.000 0.458 258 G N -0.486 108.322 108.800 0.012 0.000 2.669 258 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.250 258 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.250 258 G C -0.229 174.680 174.900 0.015 0.000 1.247 258 G CA -0.093 45.014 45.100 0.012 0.000 0.958 258 G HN 0.607 nan 8.290 nan 0.000 0.559 259 E N 0.781 120.992 120.200 0.019 0.000 2.437 259 E HA 0.295 4.645 4.350 -0.000 0.000 0.263 259 E C 0.534 177.147 176.600 0.023 0.000 1.030 259 E CA 0.018 56.429 56.400 0.020 0.000 0.934 259 E CB 0.797 30.511 29.700 0.024 0.000 0.943 259 E HN 0.448 nan 8.360 nan 0.000 0.444 260 I N 1.939 122.519 120.570 0.017 0.000 2.821 260 I HA -0.131 4.039 4.170 -0.000 0.000 0.294 260 I C 1.504 177.637 176.117 0.026 0.000 1.210 260 I CA 1.427 62.736 61.300 0.015 0.000 1.430 260 I CB -0.085 37.919 38.000 0.007 0.000 1.356 260 I HN 0.951 nan 8.210 nan 0.000 0.563 261 G N 4.104 112.922 108.800 0.030 0.000 2.234 261 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.235 261 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.235 261 G C 0.265 175.207 174.900 0.070 0.000 0.997 261 G CA -0.490 44.640 45.100 0.050 0.000 0.623 261 G HN 0.563 nan 8.290 nan 0.000 0.514 262 N N 1.209 119.946 118.700 0.062 0.000 2.479 262 N HA 0.349 5.089 4.740 -0.000 0.000 0.257 262 N C 0.805 176.365 175.510 0.083 0.000 1.232 262 N CA -0.221 52.873 53.050 0.072 0.000 0.920 262 N CB 0.452 38.973 38.487 0.057 0.000 1.105 262 N HN 0.202 nan 8.380 nan 0.000 0.444 263 I N 1.302 121.931 120.570 0.099 0.000 2.598 263 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 263 I C 0.662 176.835 176.117 0.092 0.000 1.140 263 I CA -0.325 61.033 61.300 0.097 0.000 1.420 263 I CB -0.720 37.361 38.000 0.135 0.000 1.387 263 I HN 0.389 nan 8.210 nan 0.000 0.553 264 A N 8.352 131.238 122.820 0.110 0.000 2.318 264 A HA 0.785 5.104 4.320 -0.000 0.000 0.324 264 A C -0.382 177.326 177.584 0.208 0.000 1.170 264 A CA -0.551 51.565 52.037 0.131 0.000 0.810 264 A CB 0.891 19.954 19.000 0.105 0.000 1.198 264 A HN 0.639 nan 8.150 nan 0.000 0.484 265 I N 3.150 123.825 120.570 0.175 0.000 2.406 265 I HA 0.556 4.726 4.170 -0.000 0.000 0.290 265 I C -0.611 175.622 176.117 0.193 0.000 0.999 265 I CA -0.561 60.831 61.300 0.155 0.000 1.124 265 I CB 1.322 39.365 38.000 0.072 0.000 1.289 265 I HN 0.848 nan 8.210 nan 0.000 0.441 266 Y N 4.366 124.645 120.300 -0.035 0.000 2.705 266 Y HA 0.704 5.254 4.550 0.000 0.000 0.332 266 Y C -1.850 174.017 175.900 -0.055 0.000 1.221 266 Y CA -1.451 56.618 58.100 -0.052 0.000 1.059 266 Y CB 1.160 39.496 38.460 -0.207 0.000 1.298 266 Y HN 0.215 nan 8.280 nan 0.000 0.459 267 L N 3.754 124.979 121.223 0.003 0.000 2.272 267 L HA 0.361 4.701 4.340 -0.000 0.000 0.289 267 L C -0.383 176.445 176.870 -0.070 0.000 1.032 267 L CA -0.818 53.925 54.840 -0.160 0.000 0.810 267 L CB 1.001 42.981 42.059 -0.131 0.000 1.205 267 L HN 0.815 nan 8.230 nan 0.000 0.422 268 N N 0.899 119.437 118.700 -0.270 0.000 2.294 268 N HA -0.030 4.710 4.740 -0.000 0.000 0.248 268 N C 0.905 176.358 175.510 -0.095 0.000 1.300 268 N CA -0.095 52.886 53.050 -0.115 0.000 0.925 268 N CB 0.386 38.563 38.487 -0.516 0.000 1.188 268 N HN 0.521 nan 8.380 nan 0.000 0.512 269 S N -1.711 113.977 115.700 -0.021 0.000 2.603 269 S HA 0.034 4.504 4.470 -0.000 0.000 0.229 269 S C 0.874 175.481 174.600 0.011 0.000 0.972 269 S CA -0.048 58.171 58.200 0.031 0.000 0.935 269 S CB -0.244 63.026 63.200 0.117 0.000 0.769 269 S HN 0.510 nan 8.310 nan 0.000 0.536 270 R N 0.500 120.941 120.500 -0.098 0.000 2.334 270 R HA 0.345 4.685 4.340 -0.000 0.000 0.212 270 R C 1.544 177.834 176.300 -0.016 0.000 0.897 270 R CA 0.551 56.648 56.100 -0.004 0.000 1.056 270 R CB -0.671 29.613 30.300 -0.026 0.000 1.046 270 R HN 0.601 nan 8.270 nan 0.000 0.513 271 G N 0.459 109.149 108.800 -0.184 0.000 2.148 271 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.203 271 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.203 271 G C -0.521 173.929 174.900 -0.749 0.000 0.993 271 G CA -0.365 44.462 45.100 -0.455 0.000 0.661 271 G HN 0.272 nan 8.290 nan 0.000 0.518 272 Y N -0.924 119.124 120.300 -0.421 0.000 2.429 272 Y HA 0.654 5.204 4.550 -0.000 0.000 0.342 272 Y C 0.547 176.204 175.900 -0.405 0.000 1.004 272 Y CA -1.197 56.679 58.100 -0.374 0.000 1.075 272 Y CB 1.645 39.924 38.460 -0.301 0.000 1.214 272 Y HN 0.217 nan 8.280 nan 0.000 0.455 273 L N 2.689 123.824 121.223 -0.147 0.000 2.499 273 L HA 0.268 4.608 4.340 -0.000 0.000 0.273 273 L C -0.418 176.310 176.870 -0.237 0.000 1.195 273 L CA 1.026 55.744 54.840 -0.204 0.000 0.882 273 L CB -0.164 41.825 42.059 -0.116 0.000 1.133 273 L HN 0.624 nan 8.230 nan 0.000 0.483 274 S N 5.279 120.712 115.700 -0.445 0.000 2.618 274 S HA 0.704 5.174 4.470 -0.000 0.000 0.277 274 S C -1.050 173.333 174.600 -0.361 0.000 1.138 274 S CA -0.617 57.314 58.200 -0.450 0.000 0.844 274 S CB 1.761 64.486 63.200 -0.791 0.000 1.127 274 S HN 0.714 nan 8.310 nan 0.000 0.474 275 I N 0.749 121.289 120.570 -0.051 0.000 2.686 275 I HA 0.833 5.003 4.170 -0.000 0.000 0.295 275 I C -1.202 175.045 176.117 0.217 0.000 1.114 275 I CA -0.484 60.859 61.300 0.072 0.000 1.038 275 I CB 1.645 39.574 38.000 -0.118 0.000 1.238 275 I HN 0.883 nan 8.210 nan 0.000 0.420 276 A N 6.590 129.561 122.820 0.253 0.000 2.588 276 A HA 0.744 5.064 4.320 -0.000 0.000 0.290 276 A C -1.457 176.195 177.584 0.112 0.000 1.136 276 A CA -0.819 51.351 52.037 0.223 0.000 0.681 276 A CB 1.780 21.052 19.000 0.453 0.000 1.282 276 A HN 0.681 nan 8.150 nan 0.000 0.421 277 R N 0.617 121.156 120.500 0.064 0.000 2.540 277 R HA 0.340 4.680 4.340 -0.000 0.000 0.287 277 R C -0.766 175.552 176.300 0.030 0.000 0.980 277 R CA -0.913 55.221 56.100 0.057 0.000 0.966 277 R CB 1.150 31.480 30.300 0.051 0.000 1.106 277 R HN 0.732 nan 8.270 nan 0.000 0.480 278 N N 1.343 120.070 118.700 0.045 0.000 2.416 278 N HA 0.024 4.764 4.740 -0.000 0.000 0.265 278 N C 0.070 175.555 175.510 -0.042 0.000 1.195 278 N CA 0.831 53.893 53.050 0.020 0.000 0.943 278 N CB 0.487 39.001 38.487 0.044 0.000 1.115 278 N HN 0.755 nan 8.380 nan 0.000 0.481 279 A N 1.801 124.541 122.820 -0.132 0.000 2.783 279 A HA 0.027 4.347 4.320 -0.000 0.000 0.292 279 A C 0.187 177.733 177.584 -0.064 0.000 1.495 279 A CA 1.300 53.265 52.037 -0.120 0.000 0.787 279 A CB -1.987 16.969 19.000 -0.073 0.000 1.017 279 A HN 1.179 nan 8.150 nan 0.000 0.516 280 A N -1.004 121.779 122.820 -0.062 0.000 2.587 280 A HA 0.828 5.148 4.320 -0.000 0.000 0.293 280 A C 0.051 177.611 177.584 -0.041 0.000 1.087 280 A CA 0.480 52.502 52.037 -0.025 0.000 0.692 280 A CB 0.760 19.763 19.000 0.005 0.000 1.291 280 A HN 1.670 nan 8.150 nan 0.000 0.407 281 S N 0.132 115.812 115.700 -0.033 0.000 2.499 281 S HA 0.341 4.811 4.470 -0.000 0.000 0.275 281 S C 0.792 175.335 174.600 -0.095 0.000 1.257 281 S CA -0.443 57.696 58.200 -0.102 0.000 1.050 281 S CB 0.349 63.503 63.200 -0.076 0.000 0.937 281 S HN 1.066 nan 8.310 nan 0.000 0.490 282 L N 6.530 127.687 121.223 -0.109 0.000 2.102 282 L HA 0.348 4.688 4.340 -0.000 0.000 0.202 282 L C 2.340 179.206 176.870 -0.005 0.000 1.076 282 L CA 2.175 57.017 54.840 0.002 0.000 0.761 282 L CB -1.258 40.789 42.059 -0.021 0.000 0.921 282 L HN 0.796 nan 8.230 nan 0.000 0.444 283 A N -1.275 121.432 122.820 -0.189 0.000 1.897 283 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 283 A C 2.077 179.627 177.584 -0.056 0.000 1.181 283 A CA 1.568 53.524 52.037 -0.135 0.000 0.620 283 A CB -0.890 17.947 19.000 -0.272 0.000 0.821 283 A HN 0.512 nan 8.150 nan 0.000 0.443 284 Y N 0.088 120.319 120.300 -0.116 0.000 2.163 284 Y HA -0.027 4.523 4.550 -0.000 0.000 0.288 284 Y C -0.107 175.614 175.900 -0.298 0.000 1.136 284 Y CA 0.998 58.967 58.100 -0.219 0.000 1.147 284 Y CB -2.153 36.206 38.460 -0.168 0.000 0.987 284 Y HN 0.288 nan 8.280 nan 0.000 0.509 285 P HA -0.149 nan 4.420 nan 0.000 0.218 285 P C 0.584 177.685 177.300 -0.332 0.000 1.149 285 P CA 1.731 64.614 63.100 -0.362 0.000 0.817 285 P CB -0.209 31.080 31.700 -0.684 0.000 0.785 286 Y N -3.136 117.272 120.300 0.181 0.000 2.458 286 Y HA 0.202 4.752 4.550 -0.000 0.000 0.256 286 Y C 0.623 176.691 175.900 0.279 0.000 1.159 286 Y CA -0.575 57.654 58.100 0.214 0.000 1.261 286 Y CB -1.313 37.253 38.460 0.177 0.000 1.119 286 Y HN 0.103 nan 8.280 nan 0.000 0.524 287 H N -0.059 119.102 119.070 0.151 0.000 2.692 287 H HA -0.156 4.400 4.556 0.000 0.000 0.316 287 H C -0.243 175.172 175.328 0.145 0.000 1.176 287 H CA 0.372 56.503 56.048 0.138 0.000 1.142 287 H CB -1.503 28.320 29.762 0.102 0.000 1.475 287 H HN 0.292 nan 8.280 nan 0.000 0.423 288 L N 0.926 122.274 121.223 0.208 0.000 2.417 288 L HA 0.282 4.622 4.340 -0.000 0.000 0.268 288 L C 0.760 177.697 176.870 0.110 0.000 1.158 288 L CA 0.352 55.288 54.840 0.160 0.000 0.819 288 L CB 0.726 42.873 42.059 0.147 0.000 1.112 288 L HN 0.019 nan 8.230 nan 0.000 0.458 289 K N 1.818 122.274 120.400 0.092 0.000 2.477 289 K HA 0.280 4.600 4.320 -0.000 0.000 0.255 289 K C -0.889 175.737 176.600 0.044 0.000 0.952 289 K CA -0.909 55.421 56.287 0.072 0.000 0.826 289 K CB 2.085 34.635 32.500 0.084 0.000 1.331 289 K HN 0.520 nan 8.250 nan 0.000 0.437 290 E N -0.021 120.195 120.200 0.026 0.000 2.534 290 E HA 0.022 4.372 4.350 -0.000 0.000 0.264 290 E C 0.674 177.284 176.600 0.017 0.000 0.981 290 E CA 1.728 58.135 56.400 0.011 0.000 0.948 290 E CB 0.119 29.819 29.700 0.000 0.000 0.934 290 E HN 0.748 nan 8.360 nan 0.000 0.459 291 G N 3.526 112.333 108.800 0.012 0.000 2.241 291 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 291 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 291 G C 0.391 175.306 174.900 0.025 0.000 0.998 291 G CA 0.238 45.345 45.100 0.013 0.000 0.621 291 G HN 0.536 nan 8.290 nan 0.000 0.519 292 M N 2.358 121.980 119.600 0.036 0.000 2.252 292 M HA 0.351 4.830 4.480 -0.000 0.000 0.333 292 M C 1.486 177.812 176.300 0.043 0.000 1.111 292 M CA 0.650 55.977 55.300 0.046 0.000 1.140 292 M CB 0.673 33.311 32.600 0.063 0.000 1.538 292 M HN 0.635 nan 8.290 nan 0.000 0.448 293 S N 2.038 117.763 115.700 0.043 0.000 2.568 293 S HA 0.531 5.001 4.470 -0.000 0.000 0.282 293 S C -0.324 174.307 174.600 0.052 0.000 1.338 293 S CA -0.751 57.474 58.200 0.041 0.000 1.045 293 S CB 0.781 64.002 63.200 0.035 0.000 0.873 293 S HN 0.771 nan 8.310 nan 0.000 0.516 294 A N 2.874 125.722 122.820 0.048 0.000 2.385 294 A HA 0.669 4.989 4.320 -0.000 0.000 0.290 294 A C -0.231 177.380 177.584 0.046 0.000 1.094 294 A CA -0.857 51.213 52.037 0.055 0.000 0.729 294 A CB 1.051 20.082 19.000 0.051 0.000 1.194 294 A HN 0.933 nan 8.150 nan 0.000 0.442 295 R N 2.355 122.885 120.500 0.050 0.000 2.494 295 R HA 0.734 5.074 4.340 -0.000 0.000 0.305 295 R C -1.938 174.386 176.300 0.041 0.000 0.959 295 R CA -0.343 55.780 56.100 0.039 0.000 0.864 295 R CB 1.821 32.141 30.300 0.033 0.000 1.159 295 R HN 0.563 nan 8.270 nan 0.000 0.446 296 V N 4.227 124.158 119.914 0.028 0.000 2.735 296 V HA 0.532 4.652 4.120 -0.000 0.000 0.310 296 V C -1.510 174.593 176.094 0.015 0.000 1.061 296 V CA -0.334 61.981 62.300 0.024 0.000 0.913 296 V CB 2.132 33.964 31.823 0.014 0.000 1.005 296 V HN 1.014 nan 8.190 nan 0.000 0.428 297 E N 4.861 125.070 120.200 0.016 0.000 2.363 297 E HA 0.774 5.124 4.350 -0.000 0.000 0.281 297 E C -0.904 175.702 176.600 0.010 0.000 0.953 297 E CA -0.831 55.575 56.400 0.009 0.000 0.778 297 E CB 1.974 31.680 29.700 0.010 0.000 1.220 297 E HN 0.827 nan 8.360 nan 0.000 0.431 298 A N 0.000 122.822 122.820 0.004 0.000 2.254 298 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 298 A CA 0.000 52.040 52.037 0.004 0.000 0.836 298 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486