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 2cbx_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 SREMVAIPSA 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 0.000 176.304 176.300 0.007 0.000 0.893 8 R CA 0.000 56.108 56.100 0.014 0.000 0.921 8 R CB 0.000 30.303 30.300 0.005 0.000 0.687 9 P HA 0.290 nan 4.420 nan 0.000 0.272 9 P C -0.526 176.754 177.300 -0.033 0.000 1.223 9 P CA 0.185 63.267 63.100 -0.031 0.000 0.784 9 P CB 1.096 32.767 31.700 -0.049 0.000 0.923 10 I N 1.829 122.366 120.570 -0.055 0.000 2.533 10 I HA 0.375 4.544 4.170 -0.001 0.000 0.290 10 I C -0.077 175.933 176.117 -0.177 0.000 1.056 10 I CA -0.818 60.447 61.300 -0.057 0.000 1.057 10 I CB 1.938 39.966 38.000 0.047 0.000 1.240 10 I HN 0.161 nan 8.210 nan 0.000 0.423 11 I N 5.335 125.794 120.570 -0.185 0.000 2.362 11 I HA 0.548 4.718 4.170 -0.001 0.000 0.289 11 I C 0.119 176.121 176.117 -0.191 0.000 0.994 11 I CA -0.470 60.682 61.300 -0.247 0.000 1.158 11 I CB 1.819 39.676 38.000 -0.237 0.000 1.315 11 I HN 0.581 nan 8.210 nan 0.000 0.451 12 A N 6.719 129.347 122.820 -0.319 0.000 2.290 12 A HA 0.654 4.973 4.320 -0.001 0.000 0.310 12 A C -1.084 176.568 177.584 0.114 0.000 1.202 12 A CA -0.220 51.727 52.037 -0.150 0.000 0.837 12 A CB 0.561 19.291 19.000 -0.449 0.000 1.139 12 A HN 0.525 nan 8.150 nan 0.000 0.509 13 F N 4.231 124.190 119.950 0.016 0.000 2.445 13 F HA 0.584 5.110 4.527 -0.002 0.000 0.348 13 F C -0.623 175.189 175.800 0.021 0.000 1.125 13 F CA -1.710 56.339 58.000 0.081 0.000 0.983 13 F CB 1.705 40.798 39.000 0.156 0.000 1.198 13 F HN 0.483 nan 8.300 nan 0.000 0.436 14 M N 6.625 126.284 119.600 0.098 0.000 2.190 14 M HA 0.469 4.948 4.480 -0.001 0.000 0.312 14 M C -1.198 175.032 176.300 -0.116 0.000 0.990 14 M CA 0.039 55.249 55.300 -0.150 0.000 0.927 14 M CB 1.272 33.907 32.600 0.059 0.000 1.571 14 M HN 0.752 nan 8.290 nan 0.000 0.427 15 S N 2.757 118.308 115.700 -0.249 0.000 2.685 15 S HA 0.609 5.078 4.470 -0.001 0.000 0.282 15 S C -0.344 174.267 174.600 0.019 0.000 1.159 15 S CA -0.578 57.610 58.200 -0.021 0.000 0.833 15 S CB 1.719 64.885 63.200 -0.057 0.000 1.151 15 S HN 0.671 nan 8.310 nan 0.000 0.485 16 D N 0.192 120.623 120.400 0.051 0.000 2.388 16 D HA 0.160 4.799 4.640 -0.001 0.000 0.221 16 D C 1.156 177.440 176.300 -0.026 0.000 1.133 16 D CA -0.250 53.737 54.000 -0.020 0.000 0.831 16 D CB -0.480 40.262 40.800 -0.098 0.000 0.962 16 D HN 0.482 nan 8.370 nan 0.000 0.502 17 L N 0.056 121.296 121.223 0.029 0.000 2.465 17 L HA 0.189 4.529 4.340 -0.001 0.000 0.224 17 L C 1.360 178.205 176.870 -0.041 0.000 1.145 17 L CA 0.554 55.396 54.840 0.003 0.000 0.834 17 L CB -0.809 41.283 42.059 0.055 0.000 0.944 17 L HN 0.340 nan 8.230 nan 0.000 0.451 18 G N 0.410 109.194 108.800 -0.026 0.000 2.828 18 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.463 18 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.463 18 G C 0.303 175.177 174.900 -0.043 0.000 1.394 18 G CA -0.110 44.968 45.100 -0.038 0.000 0.862 18 G HN 0.242 nan 8.290 nan 0.000 0.540 19 T N -3.913 110.616 114.554 -0.041 0.000 3.252 19 T HA 0.480 4.829 4.350 -0.001 0.000 0.286 19 T C 1.452 176.128 174.700 -0.041 0.000 1.013 19 T CA 1.191 63.265 62.100 -0.044 0.000 0.914 19 T CB 0.127 68.982 68.868 -0.023 0.000 1.131 19 T HN 1.736 nan 8.240 nan 0.000 0.529 20 T N -1.612 112.917 114.554 -0.042 0.000 3.010 20 T HA 0.275 4.624 4.350 -0.001 0.000 0.257 20 T C 0.274 174.957 174.700 -0.028 0.000 1.020 20 T CA 0.135 62.213 62.100 -0.036 0.000 0.938 20 T CB 0.167 69.011 68.868 -0.040 0.000 1.049 20 T HN 0.576 nan 8.240 nan 0.000 0.522 21 D N 0.769 121.153 120.400 -0.027 0.000 2.867 21 D HA 0.161 4.800 4.640 -0.001 0.000 0.308 21 D C -0.370 175.930 176.300 0.001 0.000 1.202 21 D CA -0.453 53.539 54.000 -0.013 0.000 1.035 21 D CB 0.275 41.065 40.800 -0.017 0.000 1.427 21 D HN 0.026 nan 8.370 nan 0.000 0.570 22 D N -0.671 119.742 120.400 0.021 0.000 2.324 22 D HA 0.013 4.653 4.640 -0.001 0.000 0.235 22 D C 0.849 177.207 176.300 0.098 0.000 1.095 22 D CA -0.023 54.006 54.000 0.049 0.000 0.871 22 D CB 0.003 40.835 40.800 0.054 0.000 0.906 22 D HN 0.168 nan 8.370 nan 0.000 0.522 23 S N 0.149 115.907 115.700 0.096 0.000 2.351 23 S HA -0.140 4.329 4.470 -0.001 0.000 0.220 23 S C 2.182 176.965 174.600 0.306 0.000 1.035 23 S CA 1.146 59.481 58.200 0.225 0.000 1.031 23 S CB -0.334 62.911 63.200 0.076 0.000 0.928 23 S HN 0.236 nan 8.310 nan 0.000 0.433 24 V N 1.988 121.984 119.914 0.138 0.000 2.392 24 V HA -0.213 3.906 4.120 -0.001 0.000 0.249 24 V C 2.583 178.779 176.094 0.171 0.000 1.059 24 V CA 1.681 64.054 62.300 0.121 0.000 1.051 24 V CB -1.212 30.451 31.823 -0.266 0.000 0.658 24 V HN 0.550 nan 8.190 nan 0.000 0.455 25 A N -0.864 122.021 122.820 0.110 0.000 1.930 25 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 25 A C 2.181 179.829 177.584 0.106 0.000 1.175 25 A CA 1.698 53.797 52.037 0.104 0.000 0.627 25 A CB -0.413 18.630 19.000 0.072 0.000 0.815 25 A HN 0.626 nan 8.150 nan 0.000 0.443 26 Q N -0.855 119.017 119.800 0.120 0.000 2.084 26 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 26 Q C 2.353 178.359 176.000 0.011 0.000 0.978 26 Q CA 1.709 57.560 55.803 0.080 0.000 0.844 26 Q CB -0.507 28.312 28.738 0.135 0.000 0.898 26 Q HN 0.767 nan 8.270 nan 0.000 0.426 27 C N 0.915 120.235 119.300 0.033 0.000 2.432 27 C HA -0.124 4.335 4.460 -0.001 0.000 0.277 27 C C 2.488 177.409 174.990 -0.116 0.000 1.249 27 C CA 0.734 59.707 59.018 -0.076 0.000 1.725 27 C CB -0.693 27.072 27.740 0.041 0.000 2.028 27 C HN 0.473 nan 8.230 nan 0.000 0.477 28 K N 0.536 120.939 120.400 0.004 0.000 2.057 28 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 28 K C 2.244 178.913 176.600 0.114 0.000 1.049 28 K CA 1.670 57.973 56.287 0.026 0.000 0.931 28 K CB -0.573 32.053 32.500 0.210 0.000 0.714 28 K HN 0.604 nan 8.250 nan 0.000 0.440 29 G N 1.474 110.347 108.800 0.122 0.000 2.440 29 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 29 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 29 G C 1.476 176.405 174.900 0.047 0.000 1.154 29 G CA 0.667 45.839 45.100 0.121 0.000 0.767 29 G HN 0.108 nan 8.290 nan 0.000 0.552 30 L N -0.412 120.787 121.223 -0.039 0.000 2.093 30 L HA 0.028 4.367 4.340 -0.001 0.000 0.208 30 L C 3.054 179.826 176.870 -0.162 0.000 1.085 30 L CA 0.710 55.490 54.840 -0.101 0.000 0.755 30 L CB -0.287 41.688 42.059 -0.139 0.000 0.904 30 L HN 0.235 nan 8.230 nan 0.000 0.435 31 M N -1.599 117.869 119.600 -0.220 0.000 2.117 31 M HA -0.217 4.262 4.480 -0.001 0.000 0.262 31 M C 2.209 178.314 176.300 -0.326 0.000 1.065 31 M CA 1.958 57.053 55.300 -0.342 0.000 1.114 31 M CB -0.379 31.936 32.600 -0.475 0.000 1.361 31 M HN 0.099 nan 8.290 nan 0.000 0.408 32 Y N -0.328 119.912 120.300 -0.100 0.000 2.373 32 Y HA -0.108 4.442 4.550 -0.000 0.000 0.293 32 Y C 2.732 178.585 175.900 -0.079 0.000 1.129 32 Y CA 1.128 59.184 58.100 -0.074 0.000 1.226 32 Y CB -0.693 37.739 38.460 -0.047 0.000 1.000 32 Y HN 0.199 nan 8.280 nan 0.000 0.549 33 S N 0.144 115.866 115.700 0.037 0.000 2.356 33 S HA -0.161 4.308 4.470 -0.001 0.000 0.223 33 S C 2.037 176.597 174.600 -0.066 0.000 1.032 33 S CA 1.544 59.736 58.200 -0.012 0.000 1.005 33 S CB -0.460 62.721 63.200 -0.031 0.000 0.867 33 S HN 0.366 nan 8.310 nan 0.000 0.449 34 I N -0.206 120.273 120.570 -0.152 0.000 2.353 34 I HA -0.032 4.138 4.170 -0.001 0.000 0.248 34 I C 0.995 177.004 176.117 -0.181 0.000 1.119 34 I CA 0.567 61.719 61.300 -0.247 0.000 1.417 34 I CB 0.104 37.795 38.000 -0.514 0.000 1.078 34 I HN 0.282 nan 8.210 nan 0.000 0.421 35 C N 2.242 121.450 119.300 -0.153 0.000 2.647 35 C HA 0.385 4.844 4.460 -0.001 0.000 0.273 35 C C -1.363 173.605 174.990 -0.038 0.000 1.088 35 C CA -1.676 57.279 59.018 -0.105 0.000 1.529 35 C CB -0.259 27.394 27.740 -0.146 0.000 1.810 35 C HN 0.113 nan 8.230 nan 0.000 0.422 36 P HA -0.070 nan 4.420 nan 0.000 0.219 36 P C 0.732 178.084 177.300 0.087 0.000 1.146 36 P CA 1.527 64.660 63.100 0.055 0.000 0.808 36 P CB 0.171 31.889 31.700 0.029 0.000 0.779 37 D N -1.401 119.027 120.400 0.048 0.000 2.340 37 D HA 0.030 4.669 4.640 -0.001 0.000 0.220 37 D C 0.561 176.898 176.300 0.062 0.000 1.039 37 D CA 0.050 54.081 54.000 0.052 0.000 0.866 37 D CB -0.167 40.647 40.800 0.022 0.000 0.913 37 D HN 0.019 nan 8.370 nan 0.000 0.523 38 V N 0.632 120.574 119.914 0.046 0.000 2.924 38 V HA 0.111 4.230 4.120 -0.001 0.000 0.305 38 V C 0.209 176.340 176.094 0.062 0.000 1.073 38 V CA 0.373 62.654 62.300 -0.031 0.000 1.098 38 V CB 1.518 33.221 31.823 -0.200 0.000 1.000 38 V HN 0.003 nan 8.190 nan 0.000 0.484 39 T N 5.264 119.834 114.554 0.027 0.000 2.770 39 T HA 0.468 4.817 4.350 -0.001 0.000 0.283 39 T C -0.617 174.091 174.700 0.014 0.000 0.988 39 T CA -0.241 61.919 62.100 0.099 0.000 0.957 39 T CB 1.255 70.188 68.868 0.108 0.000 0.930 39 T HN 0.487 nan 8.240 nan 0.000 0.443 40 V N 4.760 124.695 119.914 0.035 0.000 2.350 40 V HA 0.371 4.490 4.120 -0.001 0.000 0.276 40 V C 0.009 176.193 176.094 0.150 0.000 1.028 40 V CA -0.690 61.612 62.300 0.005 0.000 0.860 40 V CB 1.390 33.154 31.823 -0.099 0.000 0.990 40 V HN 0.662 nan 8.190 nan 0.000 0.453 41 V N 4.559 124.568 119.914 0.160 0.000 2.347 41 V HA 0.319 4.439 4.120 -0.001 0.000 0.280 41 V C 0.009 176.247 176.094 0.241 0.000 1.021 41 V CA -0.805 61.630 62.300 0.225 0.000 0.847 41 V CB 1.468 33.484 31.823 0.323 0.000 0.990 41 V HN 0.791 nan 8.190 nan 0.000 0.444 42 D N 3.791 124.339 120.400 0.247 0.000 2.417 42 D HA 0.153 4.792 4.640 -0.001 0.000 0.250 42 D C 0.836 177.193 176.300 0.095 0.000 1.166 42 D CA 0.045 54.172 54.000 0.211 0.000 0.881 42 D CB 2.438 43.396 40.800 0.263 0.000 1.164 42 D HN 0.236 nan 8.370 nan 0.000 0.467 43 V N 1.939 121.842 119.914 -0.020 0.000 2.300 43 V HA -0.023 4.096 4.120 -0.001 0.000 0.233 43 V C 0.949 176.927 176.094 -0.194 0.000 1.052 43 V CA 0.956 63.235 62.300 -0.034 0.000 1.026 43 V CB -0.164 31.664 31.823 0.009 0.000 0.661 43 V HN 0.890 nan 8.190 nan 0.000 0.470 44 C N -1.826 117.226 119.300 -0.414 0.000 3.312 44 C HA 0.594 5.054 4.460 -0.001 0.000 0.332 44 C C 0.017 174.581 174.990 -0.710 0.000 1.340 44 C CA -0.662 58.079 59.018 -0.462 0.000 1.265 44 C CB 0.947 28.438 27.740 -0.415 0.000 1.563 44 C HN 0.584 nan 8.230 nan 0.000 0.471 45 H N 0.332 119.304 119.070 -0.164 0.000 3.052 45 H HA 0.191 4.747 4.556 -0.001 0.000 0.257 45 H C 1.238 176.489 175.328 -0.127 0.000 1.193 45 H CA 0.853 56.801 56.048 -0.166 0.000 1.072 45 H CB 0.636 30.288 29.762 -0.182 0.000 1.685 45 H HN 0.855 nan 8.280 nan 0.000 0.630 46 S N 0.370 116.032 115.700 -0.063 0.000 2.568 46 S HA 0.100 4.570 4.470 -0.001 0.000 0.232 46 S C 0.967 175.540 174.600 -0.046 0.000 0.975 46 S CA -0.652 57.508 58.200 -0.068 0.000 0.949 46 S CB -0.336 62.807 63.200 -0.095 0.000 0.829 46 S HN 0.290 nan 8.310 nan 0.000 0.479 47 M N 1.130 120.738 119.600 0.012 0.000 2.252 47 M HA 0.263 4.742 4.480 -0.001 0.000 0.321 47 M C -0.313 175.970 176.300 -0.027 0.000 1.070 47 M CA 0.175 55.551 55.300 0.126 0.000 1.143 47 M CB -0.583 32.156 32.600 0.232 0.000 1.498 47 M HN -0.086 nan 8.290 nan 0.000 0.445 48 T N 3.476 118.008 114.554 -0.036 0.000 2.831 48 T HA 0.172 4.521 4.350 -0.001 0.000 0.291 48 T C -2.274 172.273 174.700 -0.256 0.000 0.981 48 T CA -0.421 61.597 62.100 -0.136 0.000 1.174 48 T CB -0.553 68.266 68.868 -0.082 0.000 0.929 48 T HN 0.515 nan 8.240 nan 0.000 0.532 49 P HA -0.069 nan 4.420 nan 0.000 0.264 49 P C 0.282 177.096 177.300 -0.810 0.000 1.183 49 P CA 0.225 62.735 63.100 -0.984 0.000 0.763 49 P CB 0.128 30.763 31.700 -1.774 0.000 0.807 50 W N 0.100 121.419 121.300 0.032 0.000 1.828 50 W HA -0.169 4.490 4.660 -0.002 0.000 0.253 50 W C -0.038 176.477 176.519 -0.006 0.000 1.019 50 W CA 0.256 57.614 57.345 0.021 0.000 0.447 50 W CB -2.240 27.232 29.460 0.019 0.000 2.033 50 W HN 0.362 nan 8.180 nan 0.000 1.268 51 D N 2.095 122.529 120.400 0.057 0.000 2.494 51 D HA 0.334 4.973 4.640 -0.001 0.000 0.217 51 D C 1.432 177.701 176.300 -0.053 0.000 1.153 51 D CA 0.692 54.688 54.000 -0.008 0.000 0.954 51 D CB 0.686 41.454 40.800 -0.053 0.000 1.034 51 D HN -0.009 nan 8.370 nan 0.000 0.518 52 V N 1.906 121.797 119.914 -0.038 0.000 2.407 52 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 52 V C 1.688 177.703 176.094 -0.131 0.000 1.055 52 V CA 1.276 63.568 62.300 -0.014 0.000 1.049 52 V CB -0.565 31.317 31.823 0.098 0.000 0.662 52 V HN 0.197 nan 8.190 nan 0.000 0.455 53 E N 0.856 120.801 120.200 -0.425 0.000 2.110 53 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 53 E C 2.236 178.628 176.600 -0.348 0.000 0.988 53 E CA 1.608 57.597 56.400 -0.685 0.000 0.804 53 E CB -0.303 28.903 29.700 -0.823 0.000 0.745 53 E HN 0.873 nan 8.360 nan 0.000 0.458 54 E N 0.086 120.107 120.200 -0.299 0.000 2.072 54 E HA -0.116 4.233 4.350 -0.001 0.000 0.190 54 E C 2.183 178.443 176.600 -0.567 0.000 0.982 54 E CA 1.078 57.244 56.400 -0.390 0.000 0.803 54 E CB -0.265 29.269 29.700 -0.278 0.000 0.755 54 E HN 0.287 nan 8.360 nan 0.000 0.453 55 G N 0.930 109.566 108.800 -0.273 0.000 2.440 55 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.218 55 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.218 55 G C 1.676 176.536 174.900 -0.067 0.000 1.154 55 G CA 1.040 46.071 45.100 -0.115 0.000 0.767 55 G HN 0.422 nan 8.290 nan 0.000 0.552 56 A N 0.823 123.631 122.820 -0.021 0.000 1.917 56 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 56 A C 2.422 180.021 177.584 0.024 0.000 1.182 56 A CA 1.770 53.853 52.037 0.076 0.000 0.633 56 A CB -0.453 18.716 19.000 0.282 0.000 0.819 56 A HN 0.375 nan 8.150 nan 0.000 0.448 57 R N -1.825 118.609 120.500 -0.111 0.000 2.127 57 R HA -0.156 4.183 4.340 -0.001 0.000 0.238 57 R C 1.576 177.924 176.300 0.080 0.000 1.134 57 R CA 1.636 57.688 56.100 -0.079 0.000 0.975 57 R CB -0.383 29.784 30.300 -0.221 0.000 0.865 57 R HN 0.676 nan 8.270 nan 0.000 0.447 58 Y N -0.066 120.293 120.300 0.099 0.000 2.546 58 Y HA 0.029 4.579 4.550 -0.001 0.000 0.287 58 Y C 1.878 177.840 175.900 0.102 0.000 1.158 58 Y CA 0.095 58.251 58.100 0.093 0.000 1.307 58 Y CB -0.129 38.360 38.460 0.048 0.000 1.036 58 Y HN 0.166 nan 8.280 nan 0.000 0.532 59 I N -5.629 115.082 120.570 0.235 0.000 4.592 59 I HA 0.166 4.335 4.170 -0.001 0.000 0.329 59 I C 1.632 177.841 176.117 0.154 0.000 1.309 59 I CA 0.276 61.691 61.300 0.192 0.000 1.243 59 I CB -0.322 37.832 38.000 0.257 0.000 1.241 59 I HN -0.193 nan 8.210 nan 0.000 0.434 60 V N 2.526 122.529 119.914 0.148 0.000 2.427 60 V HA -0.173 3.946 4.120 -0.001 0.000 0.248 60 V C 1.551 177.822 176.094 0.296 0.000 1.051 60 V CA 2.539 64.938 62.300 0.166 0.000 1.048 60 V CB -0.438 31.453 31.823 0.114 0.000 0.666 60 V HN 0.468 nan 8.190 nan 0.000 0.456 61 D N -0.730 119.829 120.400 0.265 0.000 2.349 61 D HA 0.133 4.772 4.640 -0.001 0.000 0.214 61 D C 1.865 178.419 176.300 0.424 0.000 1.063 61 D CA 0.201 54.406 54.000 0.342 0.000 0.847 61 D CB 0.435 41.449 40.800 0.357 0.000 0.933 61 D HN 0.418 nan 8.370 nan 0.000 0.513 62 L N 0.795 122.160 121.223 0.237 0.000 2.072 62 L HA -0.048 4.291 4.340 -0.001 0.000 0.205 62 L C -0.479 176.568 176.870 0.295 0.000 1.079 62 L CA 1.100 56.108 54.840 0.279 0.000 0.752 62 L CB -1.322 40.634 42.059 -0.171 0.000 0.906 62 L HN -0.029 nan 8.230 nan 0.000 0.436 63 P HA -0.224 nan 4.420 nan 0.000 0.216 63 P C 1.233 178.415 177.300 -0.197 0.000 1.153 63 P CA 1.475 64.313 63.100 -0.438 0.000 0.858 63 P CB -0.170 31.119 31.700 -0.685 0.000 0.789 64 R N -1.368 119.112 120.500 -0.033 0.000 2.237 64 R HA -0.025 4.314 4.340 -0.001 0.000 0.219 64 R C 1.489 177.729 176.300 -0.100 0.000 1.080 64 R CA 1.251 57.353 56.100 0.004 0.000 0.995 64 R CB -1.285 29.009 30.300 -0.011 0.000 0.875 64 R HN 0.150 nan 8.270 nan 0.000 0.462 65 F N 0.177 120.278 119.950 0.251 0.000 2.558 65 F HA 0.237 4.763 4.527 -0.001 0.000 0.298 65 F C 0.481 176.291 175.800 0.017 0.000 1.119 65 F CA 0.170 58.247 58.000 0.128 0.000 1.451 65 F CB 0.028 39.063 39.000 0.058 0.000 1.091 65 F HN -0.159 nan 8.300 nan 0.000 0.563 66 F N 0.195 120.369 119.950 0.373 0.000 2.458 66 F HA 0.444 4.970 4.527 -0.002 0.000 0.330 66 F C -2.065 173.970 175.800 0.393 0.000 1.082 66 F CA -3.066 55.151 58.000 0.361 0.000 0.995 66 F CB 0.631 39.848 39.000 0.362 0.000 1.170 66 F HN -0.383 nan 8.300 nan 0.000 0.478 67 P HA 0.002 nan 4.420 nan 0.000 0.267 67 P C -0.871 176.592 177.300 0.273 0.000 1.200 67 P CA -0.027 63.235 63.100 0.270 0.000 0.772 67 P CB 0.375 32.166 31.700 0.151 0.000 0.855 68 E N 1.186 121.423 120.200 0.063 0.000 2.481 68 E HA 0.194 4.543 4.350 -0.001 0.000 0.263 68 E C 1.257 177.728 176.600 -0.216 0.000 0.992 68 E CA 1.094 57.335 56.400 -0.264 0.000 0.938 68 E CB -0.248 29.325 29.700 -0.212 0.000 0.933 68 E HN 0.784 nan 8.360 nan 0.000 0.453 69 G N 2.719 111.308 108.800 -0.351 0.000 2.213 69 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.236 69 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.236 69 G C 0.463 175.282 174.900 -0.134 0.000 0.991 69 G CA 0.089 45.080 45.100 -0.182 0.000 0.629 69 G HN 0.538 nan 8.290 nan 0.000 0.517 70 T N 1.424 115.924 114.554 -0.091 0.000 2.928 70 T HA 0.411 4.760 4.350 -0.001 0.000 0.305 70 T C 0.606 175.074 174.700 -0.387 0.000 1.035 70 T CA 0.397 62.369 62.100 -0.213 0.000 1.145 70 T CB 1.907 70.647 68.868 -0.213 0.000 0.963 70 T HN 0.515 nan 8.240 nan 0.000 0.545 71 V N 4.647 124.290 119.914 -0.452 0.000 2.439 71 V HA 0.407 4.526 4.120 -0.001 0.000 0.282 71 V C -0.385 175.319 176.094 -0.650 0.000 1.039 71 V CA -0.697 61.367 62.300 -0.394 0.000 0.913 71 V CB 0.740 32.447 31.823 -0.192 0.000 0.983 71 V HN 0.710 nan 8.190 nan 0.000 0.460 72 F N 3.122 122.882 119.950 -0.317 0.000 2.361 72 F HA 0.647 5.173 4.527 -0.001 0.000 0.364 72 F C 0.624 176.350 175.800 -0.124 0.000 1.120 72 F CA -0.537 57.241 58.000 -0.370 0.000 1.102 72 F CB 1.289 39.767 39.000 -0.869 0.000 1.183 72 F HN 0.515 nan 8.300 nan 0.000 0.476 73 A N 2.754 125.646 122.820 0.120 0.000 2.294 73 A HA 0.603 4.922 4.320 -0.001 0.000 0.316 73 A C -0.027 177.777 177.584 0.366 0.000 1.359 73 A CA -0.431 51.719 52.037 0.188 0.000 0.956 73 A CB -0.302 18.717 19.000 0.032 0.000 1.155 73 A HN 0.693 nan 8.150 nan 0.000 0.544 74 T N -0.441 114.312 114.554 0.333 0.000 2.840 74 T HA 0.687 5.036 4.350 -0.001 0.000 0.287 74 T C -0.546 174.320 174.700 0.277 0.000 0.991 74 T CA -0.529 61.762 62.100 0.317 0.000 0.964 74 T CB 1.488 70.553 68.868 0.329 0.000 0.954 74 T HN 0.732 nan 8.240 nan 0.000 0.438 75 T N 1.761 116.478 114.554 0.271 0.000 3.237 75 T HA 0.561 4.910 4.350 -0.001 0.000 0.319 75 T C -1.273 173.564 174.700 0.229 0.000 1.037 75 T CA -0.358 61.902 62.100 0.267 0.000 1.048 75 T CB 1.765 70.886 68.868 0.421 0.000 1.081 75 T HN 0.930 nan 8.240 nan 0.000 0.455 76 T N 4.205 118.864 114.554 0.175 0.000 2.848 76 T HA 0.598 4.948 4.350 -0.001 0.000 0.285 76 T C -1.471 173.374 174.700 0.242 0.000 0.995 76 T CA -0.377 61.847 62.100 0.206 0.000 0.970 76 T CB 0.973 69.920 68.868 0.132 0.000 0.976 76 T HN 0.666 nan 8.240 nan 0.000 0.441 77 Y N 6.665 127.139 120.300 0.290 0.000 2.495 77 Y HA 0.305 4.854 4.550 -0.001 0.000 0.362 77 Y C -1.586 174.455 175.900 0.235 0.000 0.956 77 Y CA -2.177 56.083 58.100 0.267 0.000 1.127 77 Y CB 1.472 40.109 38.460 0.296 0.000 1.173 77 Y HN 0.585 nan 8.280 nan 0.000 0.639 78 P HA -0.186 nan 4.420 nan 0.000 0.219 78 P C 0.943 178.284 177.300 0.068 0.000 1.146 78 P CA 1.314 64.490 63.100 0.126 0.000 0.808 78 P CB 0.305 32.002 31.700 -0.004 0.000 0.779 79 A N -0.473 122.458 122.820 0.185 0.000 2.359 79 A HA 0.128 4.448 4.320 -0.001 0.000 0.240 79 A C 0.952 178.588 177.584 0.087 0.000 1.306 79 A CA -0.020 52.097 52.037 0.133 0.000 0.898 79 A CB -1.380 17.719 19.000 0.166 0.000 0.956 79 A HN 0.153 nan 8.150 nan 0.000 0.497 80 T N -0.396 114.174 114.554 0.027 0.000 2.933 80 T HA 0.351 4.700 4.350 -0.001 0.000 0.306 80 T C 1.486 175.717 174.700 -0.782 0.000 1.045 80 T CA 1.667 63.459 62.100 -0.514 0.000 1.143 80 T CB 0.041 68.777 68.868 -0.220 0.000 1.003 80 T HN 1.692 nan 8.240 nan 0.000 0.540 81 G N 3.181 110.934 108.800 -1.744 0.000 2.176 81 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.253 81 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.253 81 G C 0.369 175.053 174.900 -0.359 0.000 0.979 81 G CA 0.799 45.399 45.100 -0.834 0.000 0.641 81 G HN 1.315 nan 8.290 nan 0.000 0.530 82 T N -2.819 111.558 114.554 -0.295 0.000 2.880 82 T HA 0.586 4.935 4.350 -0.001 0.000 0.279 82 T C 1.773 176.561 174.700 0.146 0.000 0.990 82 T CA 1.013 63.101 62.100 -0.020 0.000 0.938 82 T CB 1.073 69.948 68.868 0.012 0.000 1.206 82 T HN 0.862 nan 8.240 nan 0.000 0.573 83 T N -2.458 112.171 114.554 0.126 0.000 3.118 83 T HA 0.083 4.432 4.350 -0.001 0.000 0.260 83 T C 1.116 175.920 174.700 0.174 0.000 1.139 83 T CA 0.546 62.730 62.100 0.141 0.000 1.085 83 T CB -0.770 68.151 68.868 0.089 0.000 0.934 83 T HN 0.763 nan 8.240 nan 0.000 0.518 84 T N 2.459 117.139 114.554 0.210 0.000 2.939 84 T HA 0.216 4.565 4.350 -0.001 0.000 0.319 84 T C -0.156 174.716 174.700 0.287 0.000 1.082 84 T CA -0.173 62.068 62.100 0.234 0.000 1.133 84 T CB 0.090 69.118 68.868 0.267 0.000 1.019 84 T HN 0.225 nan 8.240 nan 0.000 0.548 85 R N 2.992 123.617 120.500 0.209 0.000 2.750 85 R HA 0.452 4.791 4.340 -0.001 0.000 0.281 85 R C -0.053 176.359 176.300 0.187 0.000 0.972 85 R CA -0.718 55.484 56.100 0.170 0.000 0.912 85 R CB 1.848 32.198 30.300 0.084 0.000 1.187 85 R HN 0.678 nan 8.270 nan 0.000 0.464 86 S N 0.210 116.035 115.700 0.208 0.000 2.589 86 S HA 0.151 4.620 4.470 -0.001 0.000 0.265 86 S C -0.087 174.575 174.600 0.103 0.000 1.342 86 S CA -0.502 57.809 58.200 0.185 0.000 1.005 86 S CB 0.988 64.319 63.200 0.219 0.000 0.909 86 S HN 0.362 nan 8.310 nan 0.000 0.555 87 V N 1.070 121.028 119.914 0.072 0.000 2.513 87 V HA 0.799 4.918 4.120 -0.001 0.000 0.299 87 V C -0.439 175.704 176.094 0.082 0.000 1.035 87 V CA -0.588 61.741 62.300 0.047 0.000 0.889 87 V CB 1.181 32.989 31.823 -0.024 0.000 0.988 87 V HN 0.959 nan 8.190 nan 0.000 0.440 88 A N 6.354 129.243 122.820 0.115 0.000 2.330 88 A HA 0.834 5.154 4.320 -0.001 0.000 0.313 88 A C -0.778 176.911 177.584 0.174 0.000 1.124 88 A CA -0.220 51.915 52.037 0.164 0.000 0.774 88 A CB 1.553 20.666 19.000 0.188 0.000 1.198 88 A HN 1.859 nan 8.150 nan 0.000 0.465 89 V N 0.223 120.239 119.914 0.169 0.000 2.789 89 V HA 0.736 4.855 4.120 -0.001 0.000 0.311 89 V C -0.301 175.941 176.094 0.247 0.000 1.073 89 V CA -1.014 61.369 62.300 0.138 0.000 0.921 89 V CB 1.666 33.472 31.823 -0.028 0.000 1.009 89 V HN 0.950 nan 8.190 nan 0.000 0.426 90 R N 4.259 124.915 120.500 0.260 0.000 2.202 90 R HA 0.619 4.958 4.340 -0.001 0.000 0.334 90 R C 0.081 176.561 176.300 0.300 0.000 1.036 90 R CA -0.607 55.657 56.100 0.272 0.000 0.878 90 R CB 0.907 31.346 30.300 0.232 0.000 1.067 90 R HN 0.970 nan 8.270 nan 0.000 0.457 91 I N 1.033 121.806 120.570 0.338 0.000 3.004 91 I HA 0.173 4.343 4.170 -0.001 0.000 0.287 91 I C 0.878 177.168 176.117 0.288 0.000 1.144 91 I CA -0.456 61.043 61.300 0.331 0.000 1.353 91 I CB 1.101 39.297 38.000 0.327 0.000 1.417 91 I HN 0.637 nan 8.210 nan 0.000 0.602 92 K N 1.294 121.850 120.400 0.260 0.000 2.065 92 K HA 0.123 4.442 4.320 -0.001 0.000 0.211 92 K C 0.678 177.425 176.600 0.245 0.000 1.025 92 K CA 0.271 56.678 56.287 0.200 0.000 0.948 92 K CB 0.124 32.699 32.500 0.125 0.000 0.798 92 K HN 0.657 nan 8.250 nan 0.000 0.450 93 Q N 0.157 120.119 119.800 0.269 0.000 2.257 93 Q HA 0.235 4.574 4.340 -0.001 0.000 0.255 93 Q C 0.227 176.500 176.000 0.456 0.000 0.920 93 Q CA 0.043 56.036 55.803 0.317 0.000 0.927 93 Q CB 1.883 30.753 28.738 0.220 0.000 1.229 93 Q HN 0.513 nan 8.270 nan 0.000 0.433 94 A N 3.156 126.283 122.820 0.510 0.000 2.015 94 A HA 0.215 4.534 4.320 -0.001 0.000 0.219 94 A C 0.621 178.496 177.584 0.485 0.000 1.163 94 A CA 1.100 53.437 52.037 0.501 0.000 0.646 94 A CB -0.298 19.079 19.000 0.629 0.000 0.806 94 A HN 1.120 nan 8.150 nan 0.000 0.448 95 A N -1.009 121.999 122.820 0.314 0.000 2.416 95 A HA -0.089 4.230 4.320 -0.001 0.000 0.679 95 A C -0.019 177.405 177.584 -0.268 0.000 0.152 95 A CA 0.588 52.610 52.037 -0.024 0.000 0.074 95 A CB -1.582 17.395 19.000 -0.037 0.000 3.935 95 A HN 0.575 nan 8.150 nan 0.000 0.542 96 K N 0.823 120.858 120.400 -0.608 0.000 2.440 96 K HA 0.371 4.691 4.320 -0.001 0.000 0.270 96 K C 1.018 177.458 176.600 -0.266 0.000 0.980 96 K CA 1.002 56.939 56.287 -0.584 0.000 0.953 96 K CB 0.492 32.610 32.500 -0.637 0.000 0.925 96 K HN 1.309 nan 8.250 nan 0.000 0.497 97 G N -0.627 108.062 108.800 -0.186 0.000 2.975 97 G HA2 0.660 4.619 3.960 -0.001 0.000 0.291 97 G HA3 0.660 4.619 3.960 -0.001 0.000 0.291 97 G C -0.386 174.494 174.900 -0.034 0.000 1.334 97 G CA -0.287 44.775 45.100 -0.063 0.000 0.843 97 G HN 0.844 nan 8.290 nan 0.000 0.548 98 G N -1.758 107.054 108.800 0.021 0.000 2.760 98 G HA2 0.326 4.286 3.960 -0.001 0.000 0.246 98 G HA3 0.326 4.286 3.960 -0.001 0.000 0.246 98 G C 1.171 176.036 174.900 -0.059 0.000 1.359 98 G CA 0.744 45.850 45.100 0.011 0.000 0.861 98 G HN 1.969 nan 8.290 nan 0.000 0.541 99 A N -0.958 121.833 122.820 -0.049 0.000 2.015 99 A HA 0.079 4.398 4.320 -0.001 0.000 0.219 99 A C 2.362 179.894 177.584 -0.086 0.000 1.163 99 A CA 2.271 54.260 52.037 -0.080 0.000 0.646 99 A CB -0.217 18.795 19.000 0.020 0.000 0.806 99 A HN 0.582 nan 8.150 nan 0.000 0.448 100 R N -1.521 118.948 120.500 -0.052 0.000 2.254 100 R HA 0.198 4.537 4.340 -0.001 0.000 0.193 100 R C 0.682 176.929 176.300 -0.088 0.000 0.929 100 R CA 0.743 56.809 56.100 -0.056 0.000 1.038 100 R CB -0.310 29.975 30.300 -0.024 0.000 1.009 100 R HN 0.757 nan 8.270 nan 0.000 0.512 101 G N 3.085 111.825 108.800 -0.099 0.000 3.273 101 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.325 101 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.325 101 G C -0.512 174.280 174.900 -0.179 0.000 0.960 101 G CA 0.214 45.231 45.100 -0.138 0.000 0.808 101 G HN 0.365 nan 8.290 nan 0.000 0.387 102 Q N 0.349 120.020 119.800 -0.215 0.000 2.575 102 Q HA 0.634 4.973 4.340 -0.001 0.000 0.290 102 Q C -0.537 175.293 176.000 -0.283 0.000 0.963 102 Q CA -1.472 54.193 55.803 -0.230 0.000 0.783 102 Q CB 1.267 29.949 28.738 -0.092 0.000 1.467 102 Q HN 0.482 nan 8.270 nan 0.000 0.402 103 W N 0.678 121.933 121.300 -0.074 0.000 2.170 103 W HA 0.548 5.207 4.660 -0.001 0.000 0.336 103 W C 0.396 176.795 176.519 -0.201 0.000 1.283 103 W CA -0.281 56.994 57.345 -0.117 0.000 1.224 103 W CB 0.813 30.236 29.460 -0.061 0.000 1.132 103 W HN 0.714 nan 8.180 nan 0.000 0.571 104 A N 2.276 125.088 122.820 -0.013 0.000 2.302 104 A HA 0.840 5.159 4.320 -0.001 0.000 0.285 104 A C 0.425 177.725 177.584 -0.474 0.000 1.105 104 A CA 0.414 52.334 52.037 -0.194 0.000 0.816 104 A CB 0.286 19.047 19.000 -0.399 0.000 1.067 104 A HN 1.351 nan 8.150 nan 0.000 0.489 105 G N -0.195 108.313 108.800 -0.487 0.000 2.479 105 G HA2 0.385 4.344 3.960 -0.001 0.000 0.686 105 G HA3 0.385 4.344 3.960 -0.001 0.000 0.686 105 G C -0.073 174.493 174.900 -0.556 0.000 1.295 105 G CA -0.196 44.304 45.100 -1.001 0.000 0.922 105 G HN 2.014 nan 8.290 nan 0.000 0.582 106 S N 0.050 115.566 115.700 -0.307 0.000 2.587 106 S HA 0.608 5.078 4.470 -0.001 0.000 0.260 106 S C 1.921 176.526 174.600 0.009 0.000 1.353 106 S CA 1.044 59.236 58.200 -0.014 0.000 0.995 106 S CB 0.801 64.094 63.200 0.155 0.000 0.912 106 S HN 2.853 nan 8.310 nan 0.000 0.568 107 G N 1.293 110.123 108.800 0.050 0.000 2.651 107 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.315 107 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.315 107 G C 0.858 175.779 174.900 0.034 0.000 1.258 107 G CA 0.826 45.961 45.100 0.058 0.000 1.002 107 G HN 1.938 nan 8.290 nan 0.000 0.551 108 A N 0.695 123.551 122.820 0.061 0.000 2.307 108 A HA 0.642 4.961 4.320 -0.001 0.000 0.218 108 A C 1.842 179.478 177.584 0.086 0.000 1.228 108 A CA 1.619 53.698 52.037 0.071 0.000 0.857 108 A CB -0.843 18.213 19.000 0.093 0.000 0.897 108 A HN 2.885 nan 8.150 nan 0.000 0.495 109 G N -1.267 107.529 108.800 -0.007 0.000 2.663 109 G HA2 0.044 4.003 3.960 -0.001 0.000 0.686 109 G HA3 0.044 4.003 3.960 -0.001 0.000 0.686 109 G C -0.718 174.187 174.900 0.009 0.000 1.288 109 G CA -0.663 44.359 45.100 -0.130 0.000 0.836 109 G HN 0.461 nan 8.290 nan 0.000 0.584 110 F N 1.117 121.089 119.950 0.037 0.000 2.334 110 F HA 0.515 5.041 4.527 -0.001 0.000 0.367 110 F C 0.823 176.334 175.800 -0.481 0.000 1.115 110 F CA -1.294 56.626 58.000 -0.133 0.000 1.116 110 F CB 1.417 40.380 39.000 -0.061 0.000 1.230 110 F HN 0.718 nan 8.300 nan 0.000 0.484 111 E N 4.153 123.963 120.200 -0.650 0.000 2.360 111 E HA 0.232 4.581 4.350 -0.001 0.000 0.269 111 E C -0.483 175.552 176.600 -0.941 0.000 1.022 111 E CA -0.603 54.846 56.400 -1.584 0.000 0.887 111 E CB 0.661 29.821 29.700 -0.900 0.000 0.990 111 E HN 0.361 nan 8.360 nan 0.000 0.426 112 R N 2.622 122.435 120.500 -1.146 0.000 2.387 112 R HA 0.400 4.739 4.340 -0.001 0.000 0.314 112 R C -0.494 175.729 176.300 -0.128 0.000 0.958 112 R CA -0.720 55.192 56.100 -0.313 0.000 0.846 112 R CB 1.498 31.862 30.300 0.108 0.000 1.147 112 R HN 0.632 nan 8.270 nan 0.000 0.447 113 A N 2.830 125.610 122.820 -0.067 0.000 2.507 113 A HA 0.062 4.381 4.320 -0.001 0.000 0.235 113 A C 0.216 177.845 177.584 0.075 0.000 1.070 113 A CA -0.028 52.006 52.037 -0.006 0.000 0.768 113 A CB 0.126 19.106 19.000 -0.034 0.000 1.011 113 A HN 0.675 nan 8.150 nan 0.000 0.502 114 E N -0.008 120.255 120.200 0.105 0.000 2.404 114 E HA 0.356 4.705 4.350 -0.001 0.000 0.261 114 E C 1.098 177.758 176.600 0.100 0.000 1.074 114 E CA 0.870 57.356 56.400 0.142 0.000 0.917 114 E CB 0.290 30.067 29.700 0.129 0.000 0.965 114 E HN 1.339 nan 8.360 nan 0.000 0.433 115 G N 1.756 110.638 108.800 0.137 0.000 2.198 115 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.260 115 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.260 115 G C 0.604 175.524 174.900 0.033 0.000 1.025 115 G CA 0.557 45.722 45.100 0.108 0.000 0.769 115 G HN 0.416 nan 8.290 nan 0.000 0.507 116 S N -1.289 114.382 115.700 -0.047 0.000 2.556 116 S HA 0.406 4.875 4.470 -0.001 0.000 0.216 116 S C 0.058 174.274 174.600 -0.640 0.000 0.970 116 S CA 0.242 58.213 58.200 -0.382 0.000 0.912 116 S CB 0.305 63.148 63.200 -0.595 0.000 0.790 116 S HN 0.526 nan 8.310 nan 0.000 0.504 117 Y N 0.154 120.545 120.300 0.151 0.000 2.492 117 Y HA 0.592 5.141 4.550 -0.002 0.000 0.346 117 Y C -0.391 175.626 175.900 0.194 0.000 0.997 117 Y CA -1.120 57.082 58.100 0.171 0.000 1.025 117 Y CB 1.059 39.713 38.460 0.325 0.000 1.263 117 Y HN -0.074 nan 8.280 nan 0.000 0.454 118 I N 2.982 123.711 120.570 0.265 0.000 2.474 118 I HA 0.368 4.537 4.170 -0.001 0.000 0.294 118 I C -1.219 175.049 176.117 0.251 0.000 1.005 118 I CA -0.889 60.564 61.300 0.254 0.000 1.113 118 I CB 1.566 39.658 38.000 0.153 0.000 1.289 118 I HN 0.540 nan 8.210 nan 0.000 0.436 119 Y N 5.960 126.399 120.300 0.232 0.000 2.360 119 Y HA 0.601 5.151 4.550 -0.001 0.000 0.337 119 Y C -0.187 175.798 175.900 0.141 0.000 1.039 119 Y CA -0.625 57.601 58.100 0.211 0.000 1.109 119 Y CB 2.082 40.630 38.460 0.146 0.000 1.201 119 Y HN 0.382 nan 8.280 nan 0.000 0.458 120 I N 2.894 123.629 120.570 0.275 0.000 2.466 120 I HA 0.863 5.032 4.170 -0.001 0.000 0.289 120 I C -1.307 174.933 176.117 0.206 0.000 1.026 120 I CA -0.332 61.087 61.300 0.198 0.000 1.078 120 I CB 0.903 38.983 38.000 0.134 0.000 1.249 120 I HN 0.713 nan 8.210 nan 0.000 0.429 121 A N 7.796 130.713 122.820 0.162 0.000 2.612 121 A HA 0.799 5.118 4.320 -0.001 0.000 0.293 121 A C -2.989 174.613 177.584 0.030 0.000 1.075 121 A CA -1.286 50.825 52.037 0.123 0.000 0.680 121 A CB 1.520 20.584 19.000 0.106 0.000 1.279 121 A HN 0.418 nan 8.150 nan 0.000 0.411 122 P HA 0.001 nan 4.420 nan 0.000 0.266 122 P C -0.542 176.650 177.300 -0.180 0.000 1.193 122 P CA 0.132 62.937 63.100 -0.493 0.000 0.770 122 P CB 0.375 31.432 31.700 -1.072 0.000 0.836 123 N N 2.760 121.406 118.700 -0.090 0.000 3.245 123 N HA -0.014 4.725 4.740 -0.001 0.000 0.296 123 N C 0.112 175.598 175.510 -0.040 0.000 1.254 123 N CA -0.195 52.828 53.050 -0.044 0.000 1.190 123 N CB -1.222 37.262 38.487 -0.006 0.000 1.460 123 N HN 0.271 nan 8.380 nan 0.000 0.538 124 N N 0.117 118.785 118.700 -0.055 0.000 2.241 124 N HA 0.203 4.942 4.740 -0.001 0.000 0.238 124 N C 0.866 176.401 175.510 0.042 0.000 1.244 124 N CA 0.098 53.143 53.050 -0.009 0.000 0.880 124 N CB 0.183 38.654 38.487 -0.026 0.000 1.179 124 N HN 0.206 nan 8.380 nan 0.000 0.513 125 G N 0.330 109.139 108.800 0.015 0.000 2.176 125 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.232 125 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.232 125 G C 0.628 175.580 174.900 0.087 0.000 0.986 125 G CA 0.283 45.400 45.100 0.028 0.000 0.643 125 G HN 0.317 nan 8.290 nan 0.000 0.522 126 L N 0.708 121.982 121.223 0.085 0.000 2.079 126 L HA 0.170 4.509 4.340 -0.001 0.000 0.210 126 L C 2.400 179.299 176.870 0.048 0.000 1.081 126 L CA 2.370 57.282 54.840 0.120 0.000 0.752 126 L CB -0.310 41.791 42.059 0.071 0.000 0.896 126 L HN 0.429 nan 8.230 nan 0.000 0.433 127 L N -1.301 119.882 121.223 -0.065 0.000 2.627 127 L HA -0.021 4.318 4.340 -0.001 0.000 0.233 127 L C 1.928 178.651 176.870 -0.244 0.000 1.144 127 L CA 0.193 54.929 54.840 -0.172 0.000 0.892 127 L CB -0.995 40.946 42.059 -0.196 0.000 1.039 127 L HN 0.230 nan 8.230 nan 0.000 0.442 128 T N -0.197 114.150 114.554 -0.346 0.000 2.597 128 T HA -0.249 4.100 4.350 -0.001 0.000 0.267 128 T C 2.031 176.504 174.700 -0.379 0.000 1.053 128 T CA 2.445 64.219 62.100 -0.543 0.000 1.165 128 T CB -0.335 67.736 68.868 -1.328 0.000 0.863 128 T HN 0.578 nan 8.240 nan 0.000 0.427 129 T N 0.428 114.808 114.554 -0.289 0.000 2.985 129 T HA 0.014 4.363 4.350 -0.001 0.000 0.266 129 T C 2.050 176.687 174.700 -0.106 0.000 1.076 129 T CA 0.700 62.719 62.100 -0.136 0.000 1.135 129 T CB -0.819 68.048 68.868 -0.001 0.000 0.890 129 T HN 0.193 nan 8.240 nan 0.000 0.480 130 V N 2.074 121.908 119.914 -0.133 0.000 2.282 130 V HA -0.153 3.966 4.120 -0.001 0.000 0.249 130 V C 2.747 178.828 176.094 -0.023 0.000 1.057 130 V CA 1.905 64.133 62.300 -0.119 0.000 1.032 130 V CB -0.762 30.712 31.823 -0.580 0.000 0.645 130 V HN 0.489 nan 8.190 nan 0.000 0.447 131 L N -0.587 120.580 121.223 -0.094 0.000 2.109 131 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 131 L C 2.558 179.435 176.870 0.012 0.000 1.086 131 L CA 1.602 56.449 54.840 0.012 0.000 0.760 131 L CB -0.655 41.394 42.059 -0.017 0.000 0.910 131 L HN 0.381 nan 8.230 nan 0.000 0.437 132 E N 0.599 120.758 120.200 -0.068 0.000 2.077 132 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 132 E C 1.919 178.454 176.600 -0.108 0.000 0.989 132 E CA 1.413 57.762 56.400 -0.084 0.000 0.800 132 E CB 0.182 29.813 29.700 -0.114 0.000 0.746 132 E HN 0.531 nan 8.360 nan 0.000 0.452 133 E N -1.258 118.840 120.200 -0.170 0.000 2.216 133 E HA -0.044 4.305 4.350 -0.001 0.000 0.192 133 E C 1.764 178.123 176.600 -0.401 0.000 0.973 133 E CA 0.396 56.605 56.400 -0.319 0.000 0.851 133 E CB 0.225 29.666 29.700 -0.431 0.000 0.804 133 E HN 0.411 nan 8.360 nan 0.000 0.477 134 H N -0.468 118.603 119.070 0.001 0.000 2.654 134 H HA 0.213 4.769 4.556 -0.001 0.000 0.264 134 H C 1.118 176.490 175.328 0.072 0.000 0.954 134 H CA 0.693 56.773 56.048 0.053 0.000 1.199 134 H CB 0.936 30.751 29.762 0.088 0.000 1.446 134 H HN 0.153 nan 8.280 nan 0.000 0.516 135 G N 1.406 110.292 108.800 0.142 0.000 2.877 135 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.279 135 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.279 135 G C -0.738 174.307 174.900 0.242 0.000 1.431 135 G CA 0.040 45.213 45.100 0.123 0.000 0.883 135 G HN 0.574 nan 8.290 nan 0.000 0.547 136 Y N -2.979 117.351 120.300 0.049 0.000 2.597 136 Y HA 0.757 5.307 4.550 -0.001 0.000 0.340 136 Y C 0.579 176.505 175.900 0.042 0.000 1.097 136 Y CA -1.240 56.895 58.100 0.059 0.000 1.037 136 Y CB 0.898 39.378 38.460 0.034 0.000 1.305 136 Y HN 0.460 nan 8.280 nan 0.000 0.463 137 L N 0.857 122.169 121.223 0.148 0.000 2.316 137 L HA 0.290 4.629 4.340 -0.001 0.000 0.207 137 L C -0.082 176.839 176.870 0.084 0.000 1.070 137 L CA 0.584 55.454 54.840 0.049 0.000 0.820 137 L CB 0.268 42.384 42.059 0.094 0.000 0.992 137 L HN 0.855 nan 8.230 nan 0.000 0.466 138 E N -0.598 119.738 120.200 0.226 0.000 2.392 138 E HA 0.723 5.072 4.350 -0.001 0.000 0.279 138 E C -1.389 175.217 176.600 0.009 0.000 0.964 138 E CA -1.009 55.437 56.400 0.078 0.000 0.777 138 E CB 2.413 32.149 29.700 0.060 0.000 1.249 138 E HN -0.068 nan 8.360 nan 0.000 0.449 139 A N 1.723 124.319 122.820 -0.373 0.000 2.459 139 A HA 0.675 4.994 4.320 -0.001 0.000 0.296 139 A C -2.011 175.210 177.584 -0.606 0.000 1.039 139 A CA -0.638 51.182 52.037 -0.362 0.000 0.698 139 A CB 0.909 19.706 19.000 -0.338 0.000 1.261 139 A HN 0.532 nan 8.150 nan 0.000 0.405 140 Y N 0.202 120.518 120.300 0.026 0.000 2.492 140 Y HA 0.487 5.036 4.550 -0.001 0.000 0.346 140 Y C 0.256 176.169 175.900 0.021 0.000 0.997 140 Y CA -0.652 57.468 58.100 0.033 0.000 1.025 140 Y CB 1.872 40.366 38.460 0.056 0.000 1.263 140 Y HN 0.794 nan 8.280 nan 0.000 0.454 141 E N 1.674 121.973 120.200 0.165 0.000 2.360 141 E HA 0.336 4.685 4.350 -0.001 0.000 0.269 141 E C -1.163 175.504 176.600 0.112 0.000 1.022 141 E CA -0.327 56.136 56.400 0.105 0.000 0.887 141 E CB 0.860 30.605 29.700 0.074 0.000 0.990 141 E HN 0.472 nan 8.360 nan 0.000 0.426 142 V N 5.262 125.224 119.914 0.081 0.000 2.339 142 V HA 0.107 4.226 4.120 -0.001 0.000 0.261 142 V C 0.988 177.082 176.094 0.000 0.000 1.058 142 V CA 0.385 62.710 62.300 0.043 0.000 0.897 142 V CB 0.485 32.330 31.823 0.037 0.000 1.052 142 V HN 0.930 nan 8.190 nan 0.000 0.480 143 T N -0.606 113.942 114.554 -0.010 0.000 3.028 143 T HA 0.109 4.458 4.350 -0.001 0.000 0.262 143 T C 0.906 175.575 174.700 -0.051 0.000 0.916 143 T CA 0.460 62.545 62.100 -0.025 0.000 0.873 143 T CB 0.372 69.245 68.868 0.007 0.000 1.232 143 T HN 0.515 nan 8.240 nan 0.000 0.529 144 S N 3.799 119.462 115.700 -0.061 0.000 2.533 144 S HA 0.255 4.724 4.470 -0.001 0.000 0.282 144 S C -1.266 173.245 174.600 -0.147 0.000 1.304 144 S CA -1.098 57.057 58.200 -0.075 0.000 1.063 144 S CB 0.994 64.172 63.200 -0.036 0.000 0.881 144 S HN 0.184 nan 8.310 nan 0.000 0.493 145 P HA 0.045 nan 4.420 nan 0.000 0.234 145 P C 0.350 177.534 177.300 -0.194 0.000 1.167 145 P CA 0.584 63.606 63.100 -0.130 0.000 0.763 145 P CB 0.089 31.744 31.700 -0.077 0.000 0.835 146 K N -0.023 120.225 120.400 -0.253 0.000 2.366 146 K HA -0.003 4.316 4.320 -0.001 0.000 0.198 146 K C 1.735 177.810 176.600 -0.875 0.000 1.044 146 K CA 0.942 56.995 56.287 -0.390 0.000 0.973 146 K CB -0.208 32.174 32.500 -0.196 0.000 0.767 146 K HN 0.157 nan 8.250 nan 0.000 0.475 147 V N -2.273 117.164 119.914 -0.796 0.000 3.548 147 V HA 0.363 4.483 4.120 -0.001 0.000 0.279 147 V C 0.331 176.216 176.094 -0.347 0.000 1.446 147 V CA -0.500 61.279 62.300 -0.868 0.000 1.023 147 V CB -0.414 30.902 31.823 -0.846 0.000 0.820 147 V HN 0.122 nan 8.190 nan 0.000 0.438 148 I N -2.861 117.548 120.570 -0.269 0.000 2.934 148 I HA 0.810 4.979 4.170 -0.001 0.000 0.306 148 I C -3.019 173.008 176.117 -0.150 0.000 1.110 148 I CA -2.806 58.384 61.300 -0.183 0.000 1.019 148 I CB 1.788 39.673 38.000 -0.190 0.000 1.227 148 I HN -0.201 nan 8.210 nan 0.000 0.434 149 P HA 0.117 nan 4.420 nan 0.000 0.266 149 P C -0.143 177.106 177.300 -0.085 0.000 1.195 149 P CA 0.083 63.127 63.100 -0.094 0.000 0.768 149 P CB 0.588 32.237 31.700 -0.085 0.000 0.838 150 E N 0.819 120.983 120.200 -0.060 0.000 2.204 150 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 150 E C 0.233 176.818 176.600 -0.025 0.000 0.989 150 E CA 1.060 57.434 56.400 -0.043 0.000 0.824 150 E CB 0.070 29.750 29.700 -0.032 0.000 0.756 150 E HN 0.531 nan 8.360 nan 0.000 0.477 151 Q N 0.930 120.718 119.800 -0.020 0.000 3.064 151 Q HA 0.210 4.550 4.340 -0.001 0.000 0.258 151 Q C -2.477 173.527 176.000 0.008 0.000 0.972 151 Q CA -1.684 54.120 55.803 0.002 0.000 0.761 151 Q CB 1.567 30.310 28.738 0.008 0.000 1.281 151 Q HN 0.059 nan 8.270 nan 0.000 0.455 152 P HA 0.014 nan 4.420 nan 0.000 0.271 152 P C -0.261 177.107 177.300 0.114 0.000 1.218 152 P CA -0.314 62.796 63.100 0.018 0.000 0.780 152 P CB 0.902 32.559 31.700 -0.072 0.000 0.901 153 E N 4.332 124.602 120.200 0.118 0.000 2.498 153 E HA -0.014 4.336 4.350 -0.001 0.000 0.252 153 E C -1.377 175.352 176.600 0.216 0.000 1.025 153 E CA -1.330 55.166 56.400 0.160 0.000 0.938 153 E CB 0.097 29.915 29.700 0.198 0.000 0.947 153 E HN 0.275 nan 8.360 nan 0.000 0.478 154 P HA -0.186 nan 4.420 nan 0.000 0.216 154 P C 0.807 178.067 177.300 -0.066 0.000 1.150 154 P CA 1.697 64.810 63.100 0.022 0.000 0.837 154 P CB -0.020 31.677 31.700 -0.006 0.000 0.786 155 T N -6.283 108.292 114.554 0.035 0.000 3.107 155 T HA 0.112 4.461 4.350 -0.001 0.000 0.249 155 T C 0.450 175.230 174.700 0.132 0.000 1.096 155 T CA -0.076 62.037 62.100 0.022 0.000 1.012 155 T CB -0.604 68.267 68.868 0.006 0.000 0.977 155 T HN -0.150 nan 8.240 nan 0.000 0.527 156 F N 1.463 121.448 119.950 0.058 0.000 2.761 156 F HA 0.465 4.991 4.527 -0.002 0.000 0.367 156 F C -0.002 175.883 175.800 0.142 0.000 1.386 156 F CA -2.863 55.197 58.000 0.100 0.000 1.177 156 F CB -0.130 38.921 39.000 0.086 0.000 1.092 156 F HN -0.007 nan 8.300 nan 0.000 0.517 157 Y N -0.215 120.094 120.300 0.014 0.000 2.403 157 Y HA -0.161 4.388 4.550 -0.002 0.000 0.291 157 Y C 2.523 178.281 175.900 -0.237 0.000 1.143 157 Y CA 1.135 59.012 58.100 -0.370 0.000 1.257 157 Y CB -0.880 36.933 38.460 -1.077 0.000 0.984 157 Y HN 0.113 nan 8.280 nan 0.000 0.550 158 S N -0.591 115.304 115.700 0.325 0.000 2.400 158 S HA -0.204 4.265 4.470 -0.001 0.000 0.232 158 S C 2.192 176.931 174.600 0.231 0.000 1.025 158 S CA 1.317 59.802 58.200 0.475 0.000 0.993 158 S CB -0.090 63.487 63.200 0.627 0.000 0.808 158 S HN 0.451 nan 8.310 nan 0.000 0.478 159 R N 0.916 121.349 120.500 -0.112 0.000 2.055 159 R HA -0.013 4.326 4.340 -0.001 0.000 0.226 159 R C 2.007 178.136 176.300 -0.285 0.000 1.135 159 R CA 1.089 56.907 56.100 -0.470 0.000 0.959 159 R CB -0.092 29.413 30.300 -1.326 0.000 0.854 159 R HN 0.240 nan 8.270 nan 0.000 0.431 160 E N 0.206 120.256 120.200 -0.250 0.000 2.077 160 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 160 E C 1.579 178.042 176.600 -0.228 0.000 0.989 160 E CA 1.127 57.389 56.400 -0.229 0.000 0.800 160 E CB 0.087 29.647 29.700 -0.233 0.000 0.746 160 E HN 0.374 nan 8.360 nan 0.000 0.452 161 M N -0.310 119.158 119.600 -0.220 0.000 2.313 161 M HA 0.157 4.636 4.480 -0.001 0.000 0.273 161 M C 1.305 177.637 176.300 0.054 0.000 1.049 161 M CA 0.016 55.221 55.300 -0.160 0.000 1.004 161 M CB 1.035 33.447 32.600 -0.313 0.000 1.461 161 M HN -0.106 nan 8.290 nan 0.000 0.514 162 V N -1.106 118.843 119.914 0.059 0.000 3.629 162 V HA 0.297 4.416 4.120 -0.001 0.000 0.194 162 V C 2.133 178.210 176.094 -0.028 0.000 1.343 162 V CA 0.981 63.347 62.300 0.110 0.000 1.292 162 V CB -0.539 31.450 31.823 0.275 0.000 1.287 162 V HN 0.259 nan 8.190 nan 0.000 0.554 163 A N 0.350 123.105 122.820 -0.109 0.000 1.858 163 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 163 A C 2.088 179.516 177.584 -0.260 0.000 1.190 163 A CA 2.048 53.896 52.037 -0.315 0.000 0.617 163 A CB -0.563 18.192 19.000 -0.407 0.000 0.827 163 A HN 0.460 nan 8.150 nan 0.000 0.443 164 I N 0.415 120.866 120.570 -0.199 0.000 2.099 164 I HA -0.175 3.994 4.170 -0.001 0.000 0.239 164 I C -0.400 175.677 176.117 -0.067 0.000 1.066 164 I CA 1.851 63.058 61.300 -0.155 0.000 1.324 164 I CB -0.993 36.934 38.000 -0.122 0.000 1.037 164 I HN 0.277 nan 8.210 nan 0.000 0.401 165 P HA -0.111 nan 4.420 nan 0.000 0.223 165 P C 1.650 178.937 177.300 -0.022 0.000 1.151 165 P CA 1.647 64.747 63.100 -0.000 0.000 0.787 165 P CB -0.165 31.497 31.700 -0.064 0.000 0.788 166 S N 0.287 115.945 115.700 -0.069 0.000 2.399 166 S HA -0.093 4.376 4.470 -0.001 0.000 0.231 166 S C 2.199 176.721 174.600 -0.130 0.000 1.022 166 S CA 1.157 59.305 58.200 -0.087 0.000 0.983 166 S CB -1.301 61.825 63.200 -0.123 0.000 0.803 166 S HN 0.134 nan 8.310 nan 0.000 0.480 167 A N 1.827 124.528 122.820 -0.198 0.000 1.929 167 A HA -0.041 4.278 4.320 -0.001 0.000 0.216 167 A C 2.152 179.596 177.584 -0.234 0.000 1.176 167 A CA 1.230 53.110 52.037 -0.261 0.000 0.628 167 A CB -1.041 17.750 19.000 -0.348 0.000 0.816 167 A HN 0.695 nan 8.150 nan 0.000 0.444 168 H N -0.030 118.961 119.070 -0.132 0.000 2.353 168 H HA -0.064 4.491 4.556 -0.001 0.000 0.300 168 H C 2.075 177.409 175.328 0.009 0.000 1.090 168 H CA 1.743 57.733 56.048 -0.097 0.000 1.327 168 H CB -0.317 29.283 29.762 -0.269 0.000 1.383 168 H HN 0.415 nan 8.280 nan 0.000 0.508 169 L N 0.142 121.430 121.223 0.109 0.000 2.046 169 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 169 L C 2.921 179.813 176.870 0.038 0.000 1.077 169 L CA 0.962 55.864 54.840 0.104 0.000 0.747 169 L CB -0.476 41.622 42.059 0.066 0.000 0.896 169 L HN 0.202 nan 8.230 nan 0.000 0.432 170 A N -0.005 122.798 122.820 -0.028 0.000 1.933 170 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 170 A C 2.380 179.942 177.584 -0.036 0.000 1.175 170 A CA 1.516 53.516 52.037 -0.062 0.000 0.628 170 A CB -0.616 18.314 19.000 -0.118 0.000 0.814 170 A HN 0.389 nan 8.150 nan 0.000 0.444 171 A N -1.825 120.982 122.820 -0.021 0.000 2.239 171 A HA 0.381 4.701 4.320 -0.001 0.000 0.209 171 A C 1.749 179.362 177.584 0.049 0.000 1.171 171 A CA 1.326 53.365 52.037 0.003 0.000 0.768 171 A CB -0.925 18.071 19.000 -0.006 0.000 0.790 171 A HN 1.894 nan 8.150 nan 0.000 0.478 172 G N -2.093 106.745 108.800 0.063 0.000 2.144 172 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.218 172 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.218 172 G C 0.050 174.995 174.900 0.074 0.000 0.988 172 G CA -0.074 45.054 45.100 0.047 0.000 0.659 172 G HN 0.703 nan 8.290 nan 0.000 0.522 173 F N 2.861 122.811 119.950 0.000 0.000 2.571 173 F HA 0.484 5.010 4.527 -0.001 0.000 0.384 173 F C -1.418 174.357 175.800 -0.042 0.000 1.058 173 F CA -1.538 56.455 58.000 -0.011 0.000 1.200 173 F CB 0.633 39.641 39.000 0.013 0.000 1.077 173 F HN -0.012 nan 8.300 nan 0.000 0.558 174 P HA -0.096 nan 4.420 nan 0.000 0.261 174 P C 0.570 177.752 177.300 -0.196 0.000 1.183 174 P CA 0.109 63.024 63.100 -0.309 0.000 0.761 174 P CB 0.676 32.130 31.700 -0.409 0.000 0.785 175 L N 4.709 125.879 121.223 -0.088 0.000 2.042 175 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 175 L C 1.985 178.585 176.870 -0.449 0.000 1.076 175 L CA 2.540 57.334 54.840 -0.077 0.000 0.749 175 L CB -1.301 40.781 42.059 0.039 0.000 0.893 175 L HN 0.392 nan 8.230 nan 0.000 0.432 176 S N -1.850 113.456 115.700 -0.657 0.000 2.547 176 S HA -0.120 4.349 4.470 -0.001 0.000 0.235 176 S C 1.540 175.799 174.600 -0.568 0.000 0.980 176 S CA 1.001 58.532 58.200 -1.116 0.000 0.941 176 S CB -0.646 62.264 63.200 -0.484 0.000 0.763 176 S HN 0.679 nan 8.310 nan 0.000 0.532 177 E N 0.824 120.829 120.200 -0.325 0.000 2.479 177 E HA 0.053 4.403 4.350 -0.001 0.000 0.193 177 E C 1.860 178.563 176.600 0.172 0.000 1.049 177 E CA 0.504 56.825 56.400 -0.131 0.000 0.870 177 E CB 0.308 29.771 29.700 -0.394 0.000 0.944 177 E HN 0.642 nan 8.360 nan 0.000 0.492 178 V N -2.220 117.776 119.914 0.136 0.000 2.667 178 V HA 0.188 4.307 4.120 -0.001 0.000 0.252 178 V C 0.875 177.007 176.094 0.062 0.000 1.065 178 V CA 1.112 63.491 62.300 0.131 0.000 1.083 178 V CB -0.092 31.778 31.823 0.077 0.000 0.692 178 V HN 0.153 nan 8.190 nan 0.000 0.468 179 G N 0.459 109.297 108.800 0.063 0.000 2.321 179 G HA2 0.406 4.365 3.960 -0.001 0.000 0.296 179 G HA3 0.406 4.365 3.960 -0.001 0.000 0.296 179 G C -0.764 174.226 174.900 0.150 0.000 1.287 179 G CA -0.755 44.400 45.100 0.091 0.000 0.846 179 G HN 0.746 nan 8.290 nan 0.000 0.508 180 R N 0.198 120.786 120.500 0.147 0.000 2.641 180 R HA 0.527 4.866 4.340 -0.001 0.000 0.269 180 R C -2.375 174.072 176.300 0.245 0.000 1.074 180 R CA -1.007 55.194 56.100 0.168 0.000 1.133 180 R CB 0.569 30.928 30.300 0.097 0.000 1.029 180 R HN 0.292 nan 8.270 nan 0.000 0.488 181 P HA -0.009 nan 4.420 nan 0.000 0.268 181 P C -0.662 176.623 177.300 -0.024 0.000 1.204 181 P CA 0.164 63.285 63.100 0.034 0.000 0.768 181 P CB 0.545 32.252 31.700 0.011 0.000 0.842 182 L N 2.807 123.968 121.223 -0.103 0.000 2.289 182 L HA 0.293 4.632 4.340 -0.001 0.000 0.285 182 L C 1.185 177.996 176.870 -0.098 0.000 1.049 182 L CA -0.585 54.196 54.840 -0.099 0.000 0.804 182 L CB 0.625 42.615 42.059 -0.116 0.000 1.195 182 L HN 0.324 nan 8.230 nan 0.000 0.428 183 E N 0.943 121.070 120.200 -0.121 0.000 2.392 183 E HA -0.063 4.286 4.350 -0.001 0.000 0.259 183 E C 0.173 176.704 176.600 -0.114 0.000 1.108 183 E CA -0.199 56.149 56.400 -0.086 0.000 0.916 183 E CB 1.011 30.682 29.700 -0.048 0.000 0.989 183 E HN 0.562 nan 8.360 nan 0.000 0.432 184 D N 0.683 121.106 120.400 0.039 0.000 2.149 184 D HA -0.229 4.411 4.640 -0.001 0.000 0.198 184 D C 1.741 178.054 176.300 0.021 0.000 0.990 184 D CA 1.438 55.497 54.000 0.099 0.000 0.839 184 D CB 0.087 40.987 40.800 0.168 0.000 0.948 184 D HN 0.630 nan 8.370 nan 0.000 0.460 185 H N -0.247 118.840 119.070 0.027 0.000 2.545 185 H HA 0.047 4.602 4.556 -0.001 0.000 0.282 185 H C 1.076 176.406 175.328 0.003 0.000 1.020 185 H CA 0.975 57.030 56.048 0.011 0.000 1.243 185 H CB -0.180 29.588 29.762 0.011 0.000 1.377 185 H HN 0.344 nan 8.280 nan 0.000 0.581 186 E N 0.921 120.833 120.200 -0.481 0.000 2.478 186 E HA 0.173 4.522 4.350 -0.001 0.000 0.194 186 E C 0.163 176.675 176.600 -0.145 0.000 1.045 186 E CA -0.139 56.082 56.400 -0.299 0.000 0.868 186 E CB 0.410 29.909 29.700 -0.335 0.000 0.885 186 E HN 0.507 nan 8.360 nan 0.000 0.505 187 I N 2.122 122.611 120.570 -0.135 0.000 2.301 187 I HA 0.066 4.235 4.170 -0.001 0.000 0.292 187 I C 0.082 176.147 176.117 -0.086 0.000 1.046 187 I CA -0.638 60.587 61.300 -0.125 0.000 1.282 187 I CB 1.075 38.959 38.000 -0.194 0.000 1.409 187 I HN -0.241 nan 8.210 nan 0.000 0.484 188 V N 6.952 126.827 119.914 -0.064 0.000 2.673 188 V HA 0.056 4.175 4.120 -0.001 0.000 0.303 188 V C 0.452 176.500 176.094 -0.077 0.000 1.046 188 V CA 0.276 62.553 62.300 -0.039 0.000 1.126 188 V CB 0.561 32.378 31.823 -0.009 0.000 0.934 188 V HN 0.638 nan 8.190 nan 0.000 0.487 189 R N 3.157 123.614 120.500 -0.072 0.000 2.686 189 R HA 0.623 4.962 4.340 -0.001 0.000 0.286 189 R C -0.643 175.618 176.300 -0.064 0.000 0.969 189 R CA -0.561 55.444 56.100 -0.160 0.000 0.898 189 R CB 1.582 31.791 30.300 -0.150 0.000 1.183 189 R HN 0.607 nan 8.270 nan 0.000 0.456 190 F N -0.073 119.866 119.950 -0.018 0.000 2.378 190 F HA 0.572 5.098 4.527 -0.002 0.000 0.325 190 F C -0.057 175.735 175.800 -0.012 0.000 1.097 190 F CA -1.190 56.802 58.000 -0.013 0.000 1.079 190 F CB 0.586 39.577 39.000 -0.015 0.000 1.240 190 F HN 0.195 nan 8.300 nan 0.000 0.519 191 N N 1.937 120.820 118.700 0.306 0.000 2.488 191 N HA 0.269 5.008 4.740 -0.001 0.000 0.274 191 N C -0.768 174.910 175.510 0.281 0.000 1.111 191 N CA -0.419 52.749 53.050 0.197 0.000 0.974 191 N CB 0.751 39.305 38.487 0.111 0.000 1.089 191 N HN 0.553 nan 8.380 nan 0.000 0.465 192 R N 2.409 123.033 120.500 0.207 0.000 2.255 192 R HA 0.352 4.691 4.340 -0.001 0.000 0.326 192 R C -1.957 174.399 176.300 0.092 0.000 0.986 192 R CA -1.495 54.716 56.100 0.186 0.000 0.847 192 R CB 0.514 30.918 30.300 0.174 0.000 1.111 192 R HN 0.409 nan 8.270 nan 0.000 0.452 193 P HA -0.034 nan 4.420 nan 0.000 0.261 193 P C -0.570 176.754 177.300 0.041 0.000 1.183 193 P CA 0.041 63.165 63.100 0.041 0.000 0.761 193 P CB 0.644 32.359 31.700 0.025 0.000 0.785 194 A N 3.788 126.628 122.820 0.033 0.000 2.351 194 A HA 0.281 4.600 4.320 -0.001 0.000 0.257 194 A C 0.220 177.821 177.584 0.030 0.000 1.087 194 A CA -0.617 51.438 52.037 0.028 0.000 0.798 194 A CB 0.392 19.403 19.000 0.018 0.000 1.033 194 A HN 0.422 nan 8.150 nan 0.000 0.488 195 V N 3.666 123.600 119.914 0.033 0.000 2.439 195 V HA 0.125 4.244 4.120 -0.001 0.000 0.271 195 V C 0.122 176.227 176.094 0.019 0.000 1.040 195 V CA -0.106 62.213 62.300 0.032 0.000 1.002 195 V CB 0.348 32.197 31.823 0.043 0.000 1.000 195 V HN 0.865 nan 8.190 nan 0.000 0.477 196 E N 4.105 124.314 120.200 0.016 0.000 2.216 196 E HA 0.311 4.660 4.350 -0.001 0.000 0.279 196 E C -0.464 176.140 176.600 0.006 0.000 0.997 196 E CA -0.681 55.724 56.400 0.010 0.000 0.817 196 E CB 1.764 31.470 29.700 0.010 0.000 1.096 196 E HN 0.593 nan 8.360 nan 0.000 0.393 197 Q N 1.527 121.329 119.800 0.002 0.000 2.295 197 Q HA 0.090 4.429 4.340 -0.001 0.000 0.259 197 Q C -1.107 174.893 176.000 0.000 0.000 0.976 197 Q CA 0.087 55.889 55.803 -0.001 0.000 0.923 197 Q CB 0.557 29.292 28.738 -0.005 0.000 1.185 197 Q HN 0.247 nan 8.270 nan 0.000 0.410 198 D N 3.646 124.047 120.400 0.001 0.000 2.434 198 D HA 0.426 5.065 4.640 -0.001 0.000 0.275 198 D C 0.422 176.722 176.300 -0.000 0.000 1.172 198 D CA 0.804 54.805 54.000 0.001 0.000 0.916 198 D CB 0.003 40.805 40.800 0.004 0.000 1.041 198 D HN 0.692 nan 8.370 nan 0.000 0.501 199 G N 3.460 112.259 108.800 -0.002 0.000 2.536 199 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.277 199 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.277 199 G C 0.871 175.768 174.900 -0.004 0.000 1.155 199 G CA 0.177 45.276 45.100 -0.003 0.000 0.960 199 G HN 0.430 nan 8.290 nan 0.000 0.544 200 E N 1.560 121.758 120.200 -0.004 0.000 2.318 200 E HA 0.393 4.742 4.350 -0.001 0.000 0.193 200 E C 1.728 178.324 176.600 -0.006 0.000 0.998 200 E CA 0.779 57.175 56.400 -0.006 0.000 0.859 200 E CB 0.059 29.756 29.700 -0.006 0.000 0.812 200 E HN 0.916 nan 8.360 nan 0.000 0.492 201 A N 1.122 123.941 122.820 -0.002 0.000 2.406 201 A HA 0.387 4.707 4.320 -0.001 0.000 0.243 201 A C -0.039 177.544 177.584 -0.000 0.000 1.082 201 A CA -0.051 51.986 52.037 0.000 0.000 0.786 201 A CB 0.262 19.264 19.000 0.004 0.000 1.029 201 A HN 0.143 nan 8.150 nan 0.000 0.495 202 L N 1.346 122.571 121.223 0.002 0.000 2.341 202 L HA 0.503 4.842 4.340 -0.001 0.000 0.278 202 L C -0.981 175.897 176.870 0.012 0.000 1.005 202 L CA -0.691 54.152 54.840 0.004 0.000 0.818 202 L CB 2.051 44.109 42.059 -0.001 0.000 1.259 202 L HN 0.411 nan 8.230 nan 0.000 0.418 203 V N 2.593 122.516 119.914 0.015 0.000 2.409 203 V HA 0.807 4.926 4.120 -0.001 0.000 0.291 203 V C 0.373 176.482 176.094 0.025 0.000 1.020 203 V CA -0.202 62.110 62.300 0.020 0.000 0.848 203 V CB 1.127 32.960 31.823 0.016 0.000 0.990 203 V HN 0.944 nan 8.190 nan 0.000 0.430 204 G N 2.968 111.786 108.800 0.029 0.000 3.214 204 G HA2 0.737 4.696 3.960 -0.001 0.000 0.188 204 G HA3 0.737 4.696 3.960 -0.001 0.000 0.188 204 G C -1.300 173.618 174.900 0.030 0.000 1.126 204 G CA -0.436 44.684 45.100 0.033 0.000 0.796 204 G HN 0.666 nan 8.290 nan 0.000 0.631 205 V N -0.738 119.193 119.914 0.028 0.000 3.114 205 V HA 0.566 4.685 4.120 -0.001 0.000 0.308 205 V C -0.677 175.432 176.094 0.024 0.000 1.168 205 V CA -0.737 61.576 62.300 0.023 0.000 1.015 205 V CB 2.173 34.002 31.823 0.011 0.000 1.050 205 V HN 0.591 nan 8.190 nan 0.000 0.433 206 V N 5.217 125.147 119.914 0.027 0.000 2.425 206 V HA 0.138 4.257 4.120 -0.001 0.000 0.276 206 V C 1.512 177.612 176.094 0.011 0.000 1.017 206 V CA 1.109 63.425 62.300 0.028 0.000 1.062 206 V CB 0.566 32.406 31.823 0.028 0.000 0.997 206 V HN 1.116 nan 8.190 nan 0.000 0.476 207 S N 3.688 119.396 115.700 0.014 0.000 2.458 207 S HA 0.421 4.890 4.470 -0.001 0.000 0.223 207 S C 0.681 175.276 174.600 -0.009 0.000 1.019 207 S CA 0.392 58.582 58.200 -0.018 0.000 0.937 207 S CB 0.310 63.472 63.200 -0.064 0.000 0.788 207 S HN 1.258 nan 8.310 nan 0.000 0.511 208 A N 0.702 123.537 122.820 0.024 0.000 2.577 208 A HA 0.609 4.928 4.320 -0.001 0.000 0.297 208 A C -1.120 176.351 177.584 -0.189 0.000 1.060 208 A CA -0.814 51.181 52.037 -0.070 0.000 0.697 208 A CB 0.741 19.709 19.000 -0.053 0.000 1.281 208 A HN 0.209 nan 8.150 nan 0.000 0.402 209 I N 2.063 122.451 120.570 -0.303 0.000 2.352 209 I HA 0.176 4.345 4.170 -0.001 0.000 0.290 209 I C 0.003 175.612 176.117 -0.846 0.000 1.036 209 I CA -0.044 60.963 61.300 -0.489 0.000 1.336 209 I CB 0.951 38.720 38.000 -0.386 0.000 1.407 209 I HN 0.735 nan 8.210 nan 0.000 0.497 210 D N 6.998 126.894 120.400 -0.840 0.000 2.435 210 D HA 0.076 4.715 4.640 -0.001 0.000 0.230 210 D C 0.126 176.120 176.300 -0.509 0.000 1.215 210 D CA -0.096 53.356 54.000 -0.913 0.000 0.947 210 D CB 0.154 40.305 40.800 -1.082 0.000 1.048 210 D HN 0.263 nan 8.370 nan 0.000 0.512 211 H N 3.793 122.707 119.070 -0.261 0.000 2.629 211 H HA 0.193 4.748 4.556 -0.001 0.000 0.357 211 H C -1.455 173.588 175.328 -0.476 0.000 1.121 211 H CA -1.614 54.304 56.048 -0.215 0.000 1.406 211 H CB 0.852 30.534 29.762 -0.133 0.000 1.456 211 H HN 0.439 nan 8.280 nan 0.000 0.579 212 P HA 0.076 nan 4.420 nan 0.000 0.258 212 P C 0.270 177.417 177.300 -0.256 0.000 1.416 212 P CA 0.215 63.093 63.100 -0.370 0.000 0.927 212 P CB -0.019 31.416 31.700 -0.442 0.000 1.444 213 F N -0.004 119.983 119.950 0.062 0.000 2.619 213 F HA 0.357 4.884 4.527 -0.001 0.000 0.293 213 F C 1.860 177.523 175.800 -0.229 0.000 1.119 213 F CA 0.495 58.461 58.000 -0.056 0.000 1.445 213 F CB -1.055 37.850 39.000 -0.158 0.000 1.119 213 F HN 0.055 nan 8.300 nan 0.000 0.573 214 G N 1.368 109.944 108.800 -0.373 0.000 2.246 214 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.273 214 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.273 214 G C -0.096 174.558 174.900 -0.410 0.000 1.055 214 G CA -0.161 44.349 45.100 -0.983 0.000 0.851 214 G HN 0.279 nan 8.290 nan 0.000 0.500 215 N N -0.911 117.685 118.700 -0.172 0.000 2.467 215 N HA 0.476 5.215 4.740 -0.001 0.000 0.262 215 N C 0.184 175.649 175.510 -0.075 0.000 1.234 215 N CA -0.175 52.889 53.050 0.023 0.000 0.952 215 N CB 1.623 40.298 38.487 0.313 0.000 1.158 215 N HN 0.107 nan 8.380 nan 0.000 0.463 216 V N 1.772 121.730 119.914 0.075 0.000 2.357 216 V HA 0.283 4.402 4.120 -0.001 0.000 0.284 216 V C -0.783 175.453 176.094 0.237 0.000 1.018 216 V CA -0.756 61.566 62.300 0.037 0.000 0.841 216 V CB 0.628 32.438 31.823 -0.021 0.000 0.991 216 V HN 0.512 nan 8.190 nan 0.000 0.437 217 W N 3.294 124.552 121.300 -0.071 0.000 2.478 217 W HA 0.679 5.338 4.660 -0.001 0.000 0.318 217 W C 0.646 177.108 176.519 -0.095 0.000 1.062 217 W CA -0.901 56.392 57.345 -0.087 0.000 1.210 217 W CB 1.763 31.181 29.460 -0.069 0.000 1.325 217 W HN 0.665 nan 8.180 nan 0.000 0.496 218 T N -0.702 113.910 114.554 0.097 0.000 2.937 218 T HA 0.268 4.618 4.350 -0.001 0.000 0.283 218 T C 0.675 175.379 174.700 0.007 0.000 1.012 218 T CA -0.747 61.381 62.100 0.046 0.000 0.997 218 T CB 1.350 70.242 68.868 0.039 0.000 1.136 218 T HN 0.372 nan 8.240 nan 0.000 0.551 219 N N -0.019 118.694 118.700 0.022 0.000 2.314 219 N HA 0.090 4.829 4.740 -0.001 0.000 0.200 219 N C -0.164 175.521 175.510 0.292 0.000 1.135 219 N CA -0.318 52.762 53.050 0.051 0.000 0.835 219 N CB -0.566 37.930 38.487 0.015 0.000 0.989 219 N HN 0.692 nan 8.380 nan 0.000 0.478 220 I N 1.621 122.330 120.570 0.232 0.000 2.363 220 I HA 0.064 4.233 4.170 -0.001 0.000 0.292 220 I C 0.445 176.654 176.117 0.153 0.000 1.075 220 I CA -0.497 60.897 61.300 0.157 0.000 1.333 220 I CB 0.013 38.045 38.000 0.053 0.000 1.415 220 I HN 0.104 nan 8.210 nan 0.000 0.502 221 H N 5.791 124.820 119.070 -0.069 0.000 2.508 221 H HA 0.245 4.800 4.556 -0.001 0.000 0.358 221 H C 1.306 176.451 175.328 -0.305 0.000 1.212 221 H CA -0.402 55.399 56.048 -0.411 0.000 1.356 221 H CB 0.972 30.431 29.762 -0.504 0.000 1.525 221 H HN 0.534 nan 8.280 nan 0.000 0.578 222 R N 0.196 120.164 120.500 -0.887 0.000 2.091 222 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 222 R C 1.669 177.803 176.300 -0.277 0.000 1.136 222 R CA 1.880 57.653 56.100 -0.545 0.000 0.959 222 R CB -1.155 28.781 30.300 -0.608 0.000 0.856 222 R HN 0.714 nan 8.270 nan 0.000 0.437 223 T N -0.522 113.976 114.554 -0.093 0.000 2.759 223 T HA -0.165 4.184 4.350 -0.001 0.000 0.269 223 T C 1.381 176.061 174.700 -0.033 0.000 1.042 223 T CA 1.585 63.685 62.100 -0.001 0.000 1.140 223 T CB -0.382 68.533 68.868 0.079 0.000 0.864 223 T HN 0.234 nan 8.240 nan 0.000 0.455 224 D N 1.290 121.678 120.400 -0.021 0.000 2.178 224 D HA 0.045 4.684 4.640 -0.001 0.000 0.202 224 D C 2.184 178.450 176.300 -0.057 0.000 0.974 224 D CA 0.730 54.714 54.000 -0.028 0.000 0.841 224 D CB -0.197 40.603 40.800 -0.000 0.000 0.953 224 D HN 0.403 nan 8.370 nan 0.000 0.478 225 L N 1.074 122.238 121.223 -0.098 0.000 2.044 225 L HA -0.093 4.247 4.340 -0.001 0.000 0.205 225 L C 1.997 178.804 176.870 -0.106 0.000 1.075 225 L CA 0.909 55.682 54.840 -0.113 0.000 0.747 225 L CB -0.472 41.486 42.059 -0.168 0.000 0.903 225 L HN 0.077 nan 8.230 nan 0.000 0.435 226 E N 0.636 120.765 120.200 -0.118 0.000 2.335 226 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 226 E C 1.290 177.848 176.600 -0.070 0.000 1.150 226 E CA 0.302 56.641 56.400 -0.100 0.000 1.001 226 E CB 0.032 29.664 29.700 -0.115 0.000 1.127 226 E HN 0.438 nan 8.360 nan 0.000 0.462 227 K N 0.099 120.463 120.400 -0.060 0.000 2.474 227 K HA 0.217 4.536 4.320 -0.001 0.000 0.204 227 K C 1.305 177.883 176.600 -0.038 0.000 1.220 227 K CA 0.581 56.842 56.287 -0.044 0.000 0.966 227 K CB 0.531 33.009 32.500 -0.038 0.000 1.049 227 K HN 0.120 nan 8.250 nan 0.000 0.554 228 A N 0.194 122.989 122.820 -0.041 0.000 2.465 228 A HA 0.385 4.704 4.320 -0.001 0.000 0.255 228 A C 0.971 178.533 177.584 -0.037 0.000 1.274 228 A CA 0.438 52.455 52.037 -0.034 0.000 0.920 228 A CB 0.120 19.102 19.000 -0.030 0.000 1.033 228 A HN 0.421 nan 8.150 nan 0.000 0.516 229 G N -0.488 108.285 108.800 -0.045 0.000 2.176 229 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.253 229 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.253 229 G C 0.083 174.950 174.900 -0.055 0.000 0.979 229 G CA 0.183 45.256 45.100 -0.044 0.000 0.641 229 G HN 0.471 nan 8.290 nan 0.000 0.530 230 I N 2.003 122.531 120.570 -0.070 0.000 2.322 230 I HA 0.540 4.709 4.170 -0.001 0.000 0.292 230 I C 1.146 177.186 176.117 -0.129 0.000 1.060 230 I CA 0.411 61.661 61.300 -0.083 0.000 1.309 230 I CB 0.963 38.915 38.000 -0.081 0.000 1.415 230 I HN 0.197 nan 8.210 nan 0.000 0.492 231 G N 4.637 113.366 108.800 -0.118 0.000 3.042 231 G HA2 0.470 4.429 3.960 -0.001 0.000 0.278 231 G HA3 0.470 4.429 3.960 -0.001 0.000 0.278 231 G C -1.236 173.589 174.900 -0.124 0.000 1.371 231 G CA -0.591 44.403 45.100 -0.177 0.000 1.009 231 G HN 0.243 nan 8.290 nan 0.000 0.523 232 Y N 0.124 120.394 120.300 -0.050 0.000 2.717 232 Y HA 0.319 4.868 4.550 -0.001 0.000 0.330 232 Y C 1.616 177.497 175.900 -0.031 0.000 1.217 232 Y CA 1.562 59.636 58.100 -0.043 0.000 1.506 232 Y CB 0.910 39.343 38.460 -0.045 0.000 1.268 232 Y HN 1.086 nan 8.280 nan 0.000 0.561 233 G N 0.953 109.850 108.800 0.161 0.000 2.253 233 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.209 233 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.209 233 G C 0.179 175.108 174.900 0.049 0.000 0.997 233 G CA -0.353 44.795 45.100 0.079 0.000 0.640 233 G HN 1.018 nan 8.290 nan 0.000 0.496 234 A N 1.068 123.912 122.820 0.040 0.000 2.409 234 A HA 0.676 4.995 4.320 -0.001 0.000 0.267 234 A C 0.760 178.358 177.584 0.024 0.000 1.127 234 A CA -0.127 51.921 52.037 0.019 0.000 0.795 234 A CB 0.112 19.111 19.000 -0.003 0.000 1.061 234 A HN 0.481 nan 8.150 nan 0.000 0.502 235 R N 2.033 122.546 120.500 0.021 0.000 2.399 235 R HA 0.305 4.644 4.340 -0.001 0.000 0.324 235 R C -0.877 175.436 176.300 0.023 0.000 1.030 235 R CA 0.387 56.502 56.100 0.025 0.000 0.984 235 R CB -0.085 30.227 30.300 0.021 0.000 0.961 235 R HN 0.620 nan 8.270 nan 0.000 0.433 236 L N 2.738 123.980 121.223 0.031 0.000 2.342 236 L HA 0.556 4.895 4.340 -0.001 0.000 0.271 236 L C 0.085 176.982 176.870 0.045 0.000 1.008 236 L CA -1.052 53.806 54.840 0.030 0.000 0.818 236 L CB 2.017 44.090 42.059 0.023 0.000 1.296 236 L HN 0.438 nan 8.230 nan 0.000 0.427 237 R N 2.144 122.668 120.500 0.040 0.000 2.295 237 R HA 0.601 4.940 4.340 -0.001 0.000 0.324 237 R C -1.502 174.837 176.300 0.065 0.000 0.968 237 R CA -0.640 55.490 56.100 0.051 0.000 0.837 237 R CB 1.235 31.551 30.300 0.027 0.000 1.133 237 R HN 0.413 nan 8.270 nan 0.000 0.450 238 L N 3.890 125.182 121.223 0.115 0.000 2.342 238 L HA 0.485 4.824 4.340 -0.001 0.000 0.276 238 L C -1.226 175.767 176.870 0.205 0.000 0.997 238 L CA 0.058 54.982 54.840 0.139 0.000 0.838 238 L CB 2.017 44.158 42.059 0.137 0.000 1.224 238 L HN 0.596 nan 8.230 nan 0.000 0.416 239 T N 6.185 120.815 114.554 0.127 0.000 2.824 239 T HA 0.681 5.030 4.350 -0.001 0.000 0.280 239 T C -0.275 174.505 174.700 0.133 0.000 0.995 239 T CA -0.342 61.822 62.100 0.106 0.000 1.009 239 T CB 1.081 69.967 68.868 0.030 0.000 0.955 239 T HN 0.460 nan 8.240 nan 0.000 0.452 240 L N 2.122 123.446 121.223 0.168 0.000 2.362 240 L HA 0.465 4.804 4.340 -0.001 0.000 0.271 240 L C 0.526 177.458 176.870 0.103 0.000 1.002 240 L CA -0.883 54.051 54.840 0.158 0.000 0.818 240 L CB 1.409 43.616 42.059 0.247 0.000 1.298 240 L HN 0.628 nan 8.230 nan 0.000 0.420 241 D N 1.821 122.270 120.400 0.080 0.000 2.955 241 D HA -0.215 4.425 4.640 -0.001 0.000 0.226 241 D C 1.142 177.466 176.300 0.039 0.000 1.178 241 D CA 1.708 55.744 54.000 0.060 0.000 0.808 241 D CB -0.558 40.284 40.800 0.071 0.000 1.099 241 D HN 1.071 nan 8.370 nan 0.000 0.421 242 G N -2.513 106.307 108.800 0.035 0.000 2.284 242 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.247 242 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.247 242 G C 1.114 176.015 174.900 0.001 0.000 1.012 242 G CA 1.376 46.486 45.100 0.018 0.000 0.618 242 G HN 1.304 nan 8.290 nan 0.000 0.521 243 V N -2.124 117.786 119.914 -0.005 0.000 2.996 243 V HA 0.520 4.639 4.120 -0.001 0.000 0.235 243 V C 1.511 177.554 176.094 -0.085 0.000 1.205 243 V CA 0.482 62.762 62.300 -0.034 0.000 1.225 243 V CB -0.306 31.503 31.823 -0.023 0.000 0.995 243 V HN 0.299 nan 8.190 nan 0.000 0.484 244 L N 4.598 125.765 121.223 -0.094 0.000 2.536 244 L HA 0.373 4.712 4.340 -0.001 0.000 0.282 244 L C -2.387 174.248 176.870 -0.392 0.000 1.147 244 L CA -1.098 53.591 54.840 -0.251 0.000 0.936 244 L CB -0.106 41.863 42.059 -0.151 0.000 1.279 244 L HN 0.279 nan 8.230 nan 0.000 0.461 245 P HA 0.554 nan 4.420 nan 0.000 0.283 245 P C -1.046 175.817 177.300 -0.729 0.000 1.271 245 P CA -0.525 62.353 63.100 -0.371 0.000 0.841 245 P CB 1.233 32.822 31.700 -0.185 0.000 1.122 246 F N -0.985 118.958 119.950 -0.013 0.000 2.591 246 F HA 0.426 4.953 4.527 -0.001 0.000 0.309 246 F C 0.180 175.982 175.800 0.004 0.000 1.098 246 F CA -0.489 57.508 58.000 -0.006 0.000 0.937 246 F CB 2.375 41.379 39.000 0.006 0.000 1.250 246 F HN 0.174 nan 8.300 nan 0.000 0.447 247 E N 1.637 121.944 120.200 0.179 0.000 2.234 247 E HA 0.867 5.216 4.350 -0.001 0.000 0.266 247 E C -1.270 175.395 176.600 0.109 0.000 0.877 247 E CA -1.070 55.397 56.400 0.112 0.000 0.758 247 E CB 2.562 32.297 29.700 0.059 0.000 1.170 247 E HN 0.734 nan 8.360 nan 0.000 0.415 248 A N 3.212 126.085 122.820 0.090 0.000 2.590 248 A HA 0.552 4.871 4.320 -0.001 0.000 0.294 248 A C -2.879 174.744 177.584 0.064 0.000 1.046 248 A CA -1.279 50.805 52.037 0.079 0.000 0.684 248 A CB 1.182 20.238 19.000 0.094 0.000 1.279 248 A HN 0.374 nan 8.150 nan 0.000 0.415 249 P HA 0.344 nan 4.420 nan 0.000 0.272 249 P C -0.441 176.904 177.300 0.075 0.000 1.223 249 P CA -0.208 62.926 63.100 0.056 0.000 0.784 249 P CB 0.580 32.308 31.700 0.047 0.000 0.923 250 L N 2.953 124.226 121.223 0.084 0.000 2.369 250 L HA 0.287 4.626 4.340 -0.001 0.000 0.279 250 L C 0.233 177.250 176.870 0.245 0.000 1.108 250 L CA 0.807 55.727 54.840 0.133 0.000 0.852 250 L CB -0.440 41.660 42.059 0.069 0.000 1.169 250 L HN 0.527 nan 8.230 nan 0.000 0.452 251 T N 2.020 116.701 114.554 0.211 0.000 2.916 251 T HA 0.565 4.914 4.350 -0.001 0.000 0.292 251 T C -2.129 172.505 174.700 -0.110 0.000 1.055 251 T CA -1.841 60.278 62.100 0.031 0.000 1.009 251 T CB 1.651 70.494 68.868 -0.041 0.000 1.118 251 T HN 0.300 nan 8.240 nan 0.000 0.497 252 P HA 0.035 nan 4.420 nan 0.000 0.215 252 P C 0.593 177.703 177.300 -0.318 0.000 1.153 252 P CA 1.161 63.905 63.100 -0.593 0.000 0.853 252 P CB 0.151 31.469 31.700 -0.636 0.000 0.788 253 T N -4.070 110.265 114.554 -0.365 0.000 2.787 253 T HA 0.368 4.718 4.350 -0.001 0.000 0.297 253 T C 0.221 174.590 174.700 -0.552 0.000 1.221 253 T CA -0.663 61.092 62.100 -0.574 0.000 1.006 253 T CB 0.151 68.807 68.868 -0.353 0.000 1.328 253 T HN -0.318 nan 8.240 nan 0.000 0.509 254 F N 1.354 121.112 119.950 -0.321 0.000 2.095 254 F HA 0.066 4.592 4.527 -0.001 0.000 0.298 254 F C 2.773 178.488 175.800 -0.142 0.000 1.104 254 F CA 1.373 59.217 58.000 -0.260 0.000 1.232 254 F CB -1.010 37.820 39.000 -0.283 0.000 0.987 254 F HN 0.638 nan 8.300 nan 0.000 0.475 255 A N -0.235 122.619 122.820 0.056 0.000 2.125 255 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 255 A C 1.699 179.277 177.584 -0.009 0.000 1.156 255 A CA 1.623 53.672 52.037 0.020 0.000 0.671 255 A CB -0.776 18.227 19.000 0.005 0.000 0.794 255 A HN 0.310 nan 8.150 nan 0.000 0.459 256 D N 0.122 120.498 120.400 -0.040 0.000 2.350 256 D HA 0.034 4.673 4.640 -0.001 0.000 0.216 256 D C 1.890 178.184 176.300 -0.010 0.000 0.968 256 D CA 1.033 55.008 54.000 -0.042 0.000 0.894 256 D CB -0.121 40.632 40.800 -0.078 0.000 0.909 256 D HN 0.491 nan 8.370 nan 0.000 0.520 257 A N 0.174 123.000 122.820 0.010 0.000 2.119 257 A HA 0.328 4.647 4.320 -0.001 0.000 0.217 257 A C 1.716 179.316 177.584 0.028 0.000 1.153 257 A CA 1.521 53.577 52.037 0.032 0.000 0.692 257 A CB -0.152 18.881 19.000 0.055 0.000 0.799 257 A HN 0.320 nan 8.150 nan 0.000 0.458 258 G N -0.592 108.219 108.800 0.018 0.000 2.972 258 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.265 258 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.265 258 G C -0.232 174.680 174.900 0.019 0.000 1.506 258 G CA -0.014 45.096 45.100 0.015 0.000 1.016 258 G HN 0.424 nan 8.290 nan 0.000 0.563 259 E N 1.137 121.351 120.200 0.023 0.000 2.398 259 E HA 0.373 4.723 4.350 -0.001 0.000 0.263 259 E C 0.850 177.466 176.600 0.028 0.000 1.046 259 E CA -0.264 56.150 56.400 0.024 0.000 0.908 259 E CB 0.714 30.430 29.700 0.026 0.000 0.963 259 E HN 0.489 nan 8.360 nan 0.000 0.431 260 I N 1.267 121.851 120.570 0.022 0.000 2.752 260 I HA -0.081 4.088 4.170 -0.001 0.000 0.289 260 I C 1.572 177.708 176.117 0.033 0.000 1.197 260 I CA 1.516 62.828 61.300 0.020 0.000 1.432 260 I CB 0.028 38.035 38.000 0.011 0.000 1.359 260 I HN 0.830 nan 8.210 nan 0.000 0.571 261 G N 4.072 112.895 108.800 0.038 0.000 2.258 261 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.233 261 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.233 261 G C 0.271 175.217 174.900 0.077 0.000 1.006 261 G CA -0.415 44.721 45.100 0.060 0.000 0.620 261 G HN 0.567 nan 8.290 nan 0.000 0.511 262 N N 1.412 120.153 118.700 0.067 0.000 2.492 262 N HA 0.358 5.098 4.740 -0.001 0.000 0.260 262 N C 0.793 176.356 175.510 0.087 0.000 1.215 262 N CA -0.206 52.889 53.050 0.076 0.000 0.923 262 N CB 0.424 38.948 38.487 0.060 0.000 1.092 262 N HN 0.227 nan 8.380 nan 0.000 0.448 263 I N 1.459 122.090 120.570 0.101 0.000 2.598 263 I HA 0.054 4.223 4.170 -0.001 0.000 0.284 263 I C 0.623 176.802 176.117 0.102 0.000 1.140 263 I CA -0.200 61.161 61.300 0.101 0.000 1.420 263 I CB -0.779 37.301 38.000 0.133 0.000 1.387 263 I HN 0.423 nan 8.210 nan 0.000 0.553 264 A N 8.377 131.273 122.820 0.127 0.000 2.318 264 A HA 0.768 5.087 4.320 -0.001 0.000 0.324 264 A C -0.388 177.335 177.584 0.230 0.000 1.170 264 A CA -0.561 51.565 52.037 0.148 0.000 0.810 264 A CB 0.864 19.934 19.000 0.117 0.000 1.198 264 A HN 0.629 nan 8.150 nan 0.000 0.484 265 I N 3.226 123.908 120.570 0.186 0.000 2.378 265 I HA 0.554 4.724 4.170 -0.001 0.000 0.291 265 I C -0.492 175.748 176.117 0.205 0.000 0.992 265 I CA -0.533 60.862 61.300 0.159 0.000 1.154 265 I CB 1.180 39.222 38.000 0.070 0.000 1.315 265 I HN 0.841 nan 8.210 nan 0.000 0.448 266 Y N 4.340 124.625 120.300 -0.024 0.000 2.705 266 Y HA 0.727 5.276 4.550 -0.001 0.000 0.332 266 Y C -1.794 174.079 175.900 -0.046 0.000 1.221 266 Y CA -1.492 56.590 58.100 -0.030 0.000 1.059 266 Y CB 1.108 39.459 38.460 -0.182 0.000 1.298 266 Y HN 0.203 nan 8.280 nan 0.000 0.459 267 L N 3.601 124.845 121.223 0.035 0.000 2.272 267 L HA 0.383 4.722 4.340 -0.001 0.000 0.289 267 L C -0.431 176.417 176.870 -0.037 0.000 1.032 267 L CA -0.848 53.903 54.840 -0.147 0.000 0.810 267 L CB 1.014 42.993 42.059 -0.134 0.000 1.205 267 L HN 0.795 nan 8.230 nan 0.000 0.422 268 N N 0.743 119.295 118.700 -0.247 0.000 2.294 268 N HA -0.020 4.720 4.740 -0.001 0.000 0.248 268 N C 0.900 176.349 175.510 -0.101 0.000 1.300 268 N CA -0.177 52.804 53.050 -0.114 0.000 0.925 268 N CB 0.315 38.425 38.487 -0.628 0.000 1.188 268 N HN 0.531 nan 8.380 nan 0.000 0.512 269 S N -1.859 113.816 115.700 -0.042 0.000 2.603 269 S HA 0.010 4.479 4.470 -0.001 0.000 0.229 269 S C 0.577 175.183 174.600 0.011 0.000 0.972 269 S CA -0.025 58.190 58.200 0.025 0.000 0.935 269 S CB -0.356 62.913 63.200 0.115 0.000 0.769 269 S HN 0.556 nan 8.310 nan 0.000 0.536 270 R N 0.176 120.626 120.500 -0.084 0.000 2.476 270 R HA 0.394 4.733 4.340 -0.001 0.000 0.276 270 R C 1.405 177.729 176.300 0.041 0.000 0.941 270 R CA 0.371 56.496 56.100 0.041 0.000 1.088 270 R CB -0.622 29.718 30.300 0.066 0.000 1.216 270 R HN 0.547 nan 8.270 nan 0.000 0.533 271 G N 0.669 109.383 108.800 -0.144 0.000 2.159 271 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.227 271 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.227 271 G C -0.493 173.994 174.900 -0.689 0.000 0.986 271 G CA -0.293 44.550 45.100 -0.429 0.000 0.651 271 G HN 0.288 nan 8.290 nan 0.000 0.523 272 Y N -0.772 119.292 120.300 -0.393 0.000 2.387 272 Y HA 0.637 5.187 4.550 -0.001 0.000 0.336 272 Y C 0.661 176.326 175.900 -0.391 0.000 1.067 272 Y CA -1.152 56.740 58.100 -0.346 0.000 1.114 272 Y CB 1.552 39.857 38.460 -0.257 0.000 1.208 272 Y HN 0.204 nan 8.280 nan 0.000 0.458 273 L N 2.846 123.980 121.223 -0.149 0.000 2.584 273 L HA 0.171 4.510 4.340 -0.001 0.000 0.272 273 L C -0.405 176.319 176.870 -0.244 0.000 1.195 273 L CA 1.086 55.803 54.840 -0.206 0.000 0.920 273 L CB -0.299 41.689 42.059 -0.118 0.000 1.173 273 L HN 0.608 nan 8.230 nan 0.000 0.489 274 S N 5.267 120.684 115.700 -0.471 0.000 2.627 274 S HA 0.718 5.187 4.470 -0.001 0.000 0.283 274 S C -1.022 173.338 174.600 -0.401 0.000 1.127 274 S CA -0.616 57.287 58.200 -0.496 0.000 0.863 274 S CB 1.831 64.499 63.200 -0.886 0.000 1.121 274 S HN 0.690 nan 8.310 nan 0.000 0.479 275 I N 0.810 121.326 120.570 -0.090 0.000 2.686 275 I HA 0.824 4.993 4.170 -0.001 0.000 0.295 275 I C -1.041 175.205 176.117 0.215 0.000 1.114 275 I CA -0.388 60.940 61.300 0.046 0.000 1.038 275 I CB 1.537 39.452 38.000 -0.142 0.000 1.238 275 I HN 0.862 nan 8.210 nan 0.000 0.420 276 A N 6.741 129.738 122.820 0.294 0.000 2.568 276 A HA 0.772 5.091 4.320 -0.001 0.000 0.291 276 A C -1.402 176.263 177.584 0.135 0.000 1.159 276 A CA -0.842 51.347 52.037 0.254 0.000 0.679 276 A CB 1.743 21.042 19.000 0.498 0.000 1.285 276 A HN 0.667 nan 8.150 nan 0.000 0.428 277 R N 0.451 121.001 120.500 0.083 0.000 2.668 277 R HA 0.354 4.693 4.340 -0.001 0.000 0.279 277 R C -0.836 175.492 176.300 0.045 0.000 0.976 277 R CA -0.932 55.211 56.100 0.072 0.000 0.978 277 R CB 1.123 31.461 30.300 0.063 0.000 1.133 277 R HN 0.737 nan 8.270 nan 0.000 0.484 278 N N 1.175 119.910 118.700 0.058 0.000 2.416 278 N HA 0.044 4.783 4.740 -0.001 0.000 0.265 278 N C 0.006 175.494 175.510 -0.037 0.000 1.195 278 N CA 0.765 53.834 53.050 0.031 0.000 0.943 278 N CB 0.469 38.989 38.487 0.056 0.000 1.115 278 N HN 0.751 nan 8.380 nan 0.000 0.481 279 A N 1.894 124.633 122.820 -0.135 0.000 2.783 279 A HA 0.054 4.374 4.320 -0.001 0.000 0.292 279 A C 0.150 177.697 177.584 -0.060 0.000 1.495 279 A CA 1.242 53.204 52.037 -0.125 0.000 0.787 279 A CB -1.988 16.965 19.000 -0.077 0.000 1.017 279 A HN 1.222 nan 8.150 nan 0.000 0.516 280 A N -0.989 121.798 122.820 -0.055 0.000 2.606 280 A HA 0.826 5.145 4.320 -0.001 0.000 0.293 280 A C 0.011 177.587 177.584 -0.013 0.000 1.082 280 A CA 0.494 52.527 52.037 -0.008 0.000 0.685 280 A CB 0.689 19.702 19.000 0.022 0.000 1.284 280 A HN 1.723 nan 8.150 nan 0.000 0.408 281 S N 0.128 115.832 115.700 0.008 0.000 2.523 281 S HA 0.368 4.837 4.470 -0.001 0.000 0.275 281 S C 0.728 175.302 174.600 -0.044 0.000 1.281 281 S CA -0.354 57.821 58.200 -0.043 0.000 1.050 281 S CB 0.471 63.683 63.200 0.020 0.000 0.937 281 S HN 1.212 nan 8.310 nan 0.000 0.492 282 L N 6.524 127.701 121.223 -0.078 0.000 2.200 282 L HA 0.404 4.743 4.340 -0.001 0.000 0.200 282 L C 2.339 179.225 176.870 0.027 0.000 1.072 282 L CA 2.002 56.861 54.840 0.032 0.000 0.787 282 L CB -1.216 40.830 42.059 -0.020 0.000 0.957 282 L HN 0.787 nan 8.230 nan 0.000 0.459 283 A N -0.896 121.806 122.820 -0.196 0.000 1.902 283 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 283 A C 2.085 179.613 177.584 -0.093 0.000 1.181 283 A CA 1.907 53.840 52.037 -0.173 0.000 0.623 283 A CB -1.000 17.785 19.000 -0.358 0.000 0.818 283 A HN 0.544 nan 8.150 nan 0.000 0.443 284 Y N -0.033 120.216 120.300 -0.086 0.000 2.163 284 Y HA -0.017 4.532 4.550 -0.001 0.000 0.288 284 Y C -0.106 175.612 175.900 -0.304 0.000 1.136 284 Y CA 1.004 58.976 58.100 -0.213 0.000 1.147 284 Y CB -2.114 36.244 38.460 -0.171 0.000 0.987 284 Y HN 0.280 nan 8.280 nan 0.000 0.509 285 P HA -0.164 nan 4.420 nan 0.000 0.218 285 P C 0.567 177.625 177.300 -0.403 0.000 1.148 285 P CA 1.771 64.629 63.100 -0.404 0.000 0.822 285 P CB -0.212 31.033 31.700 -0.759 0.000 0.784 286 Y N -3.749 116.654 120.300 0.173 0.000 2.458 286 Y HA 0.221 4.771 4.550 -0.001 0.000 0.256 286 Y C 0.405 176.467 175.900 0.269 0.000 1.159 286 Y CA -0.515 57.710 58.100 0.209 0.000 1.261 286 Y CB -1.423 37.143 38.460 0.176 0.000 1.119 286 Y HN 0.009 nan 8.280 nan 0.000 0.524 287 H N -0.542 118.621 119.070 0.156 0.000 2.713 287 H HA -0.167 4.388 4.556 -0.001 0.000 0.311 287 H C -0.324 175.094 175.328 0.149 0.000 1.175 287 H CA 0.102 56.236 56.048 0.144 0.000 1.143 287 H CB -1.856 27.969 29.762 0.105 0.000 1.434 287 H HN 0.261 nan 8.280 nan 0.000 0.418 288 L N 0.377 121.724 121.223 0.207 0.000 2.426 288 L HA 0.183 4.522 4.340 -0.001 0.000 0.271 288 L C 0.788 177.721 176.870 0.105 0.000 1.169 288 L CA 0.433 55.366 54.840 0.155 0.000 0.836 288 L CB 0.533 42.670 42.059 0.130 0.000 1.112 288 L HN 0.117 nan 8.230 nan 0.000 0.465 289 K N 2.444 122.899 120.400 0.092 0.000 2.435 289 K HA 0.306 4.625 4.320 -0.001 0.000 0.251 289 K C -0.733 175.891 176.600 0.041 0.000 0.954 289 K CA -0.891 55.440 56.287 0.073 0.000 0.820 289 K CB 2.155 34.707 32.500 0.087 0.000 1.292 289 K HN 0.496 nan 8.250 nan 0.000 0.436 290 E N -0.034 120.179 120.200 0.022 0.000 2.442 290 E HA 0.068 4.418 4.350 -0.001 0.000 0.262 290 E C 0.575 177.183 176.600 0.013 0.000 1.004 290 E CA 1.488 57.890 56.400 0.005 0.000 0.928 290 E CB 0.203 29.897 29.700 -0.010 0.000 0.937 290 E HN 0.768 nan 8.360 nan 0.000 0.446 291 G N 3.556 112.360 108.800 0.007 0.000 2.234 291 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.235 291 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.235 291 G C 0.355 175.268 174.900 0.022 0.000 0.997 291 G CA 0.199 45.305 45.100 0.009 0.000 0.623 291 G HN 0.517 nan 8.290 nan 0.000 0.514 292 M N 2.648 122.268 119.600 0.033 0.000 2.239 292 M HA 0.380 4.859 4.480 -0.001 0.000 0.348 292 M C 1.422 177.746 176.300 0.041 0.000 1.239 292 M CA 0.467 55.793 55.300 0.044 0.000 1.114 292 M CB 0.839 33.476 32.600 0.062 0.000 1.641 292 M HN 0.599 nan 8.290 nan 0.000 0.453 293 S N 2.167 117.891 115.700 0.040 0.000 2.566 293 S HA 0.460 4.929 4.470 -0.001 0.000 0.280 293 S C -0.204 174.425 174.600 0.048 0.000 1.343 293 S CA -0.706 57.516 58.200 0.037 0.000 1.036 293 S CB 0.620 63.839 63.200 0.033 0.000 0.866 293 S HN 0.796 nan 8.310 nan 0.000 0.526 294 A N 2.499 125.346 122.820 0.045 0.000 2.385 294 A HA 0.652 4.971 4.320 -0.001 0.000 0.290 294 A C -0.227 177.383 177.584 0.043 0.000 1.094 294 A CA -0.838 51.231 52.037 0.052 0.000 0.729 294 A CB 1.031 20.059 19.000 0.047 0.000 1.194 294 A HN 0.917 nan 8.150 nan 0.000 0.442 295 R N 2.680 123.208 120.500 0.047 0.000 2.393 295 R HA 0.652 4.991 4.340 -0.001 0.000 0.315 295 R C -1.825 174.498 176.300 0.038 0.000 0.952 295 R CA -0.318 55.803 56.100 0.035 0.000 0.842 295 R CB 1.679 31.996 30.300 0.028 0.000 1.163 295 R HN 0.535 nan 8.270 nan 0.000 0.450 296 V N 4.997 124.927 119.914 0.025 0.000 2.483 296 V HA 0.432 4.551 4.120 -0.001 0.000 0.295 296 V C -0.990 175.111 176.094 0.011 0.000 1.035 296 V CA -0.283 62.029 62.300 0.020 0.000 0.896 296 V CB 1.720 33.547 31.823 0.007 0.000 0.986 296 V HN 0.974 nan 8.190 nan 0.000 0.447 297 E N 5.709 125.916 120.200 0.012 0.000 2.308 297 E HA 0.769 5.118 4.350 -0.001 0.000 0.275 297 E C -0.718 175.885 176.600 0.005 0.000 0.890 297 E CA -0.840 55.563 56.400 0.005 0.000 0.754 297 E CB 2.131 31.835 29.700 0.006 0.000 1.207 297 E HN 0.744 nan 8.360 nan 0.000 0.426 298 A N 0.000 122.819 122.820 -0.002 0.000 2.254 298 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 298 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 298 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486