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_C 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 56.105 56.100 0.008 0.000 0.921 8 R CB 0.000 30.308 30.300 0.014 0.000 0.687 9 P HA 0.196 nan 4.420 nan 0.000 0.268 9 P C -0.461 176.825 177.300 -0.023 0.000 1.204 9 P CA -0.035 63.050 63.100 -0.025 0.000 0.768 9 P CB 0.772 32.449 31.700 -0.039 0.000 0.842 10 I N 3.416 123.963 120.570 -0.039 0.000 2.465 10 I HA 0.388 4.560 4.170 0.004 0.000 0.291 10 I C -0.076 175.951 176.117 -0.151 0.000 1.014 10 I CA -0.719 60.558 61.300 -0.039 0.000 1.093 10 I CB 1.566 39.605 38.000 0.065 0.000 1.267 10 I HN 0.140 nan 8.210 nan 0.000 0.431 11 I N 5.540 126.016 120.570 -0.158 0.000 2.362 11 I HA 0.495 4.668 4.170 0.004 0.000 0.289 11 I C 0.145 176.159 176.117 -0.171 0.000 0.994 11 I CA -0.495 60.671 61.300 -0.224 0.000 1.158 11 I CB 1.737 39.601 38.000 -0.226 0.000 1.315 11 I HN 0.574 nan 8.210 nan 0.000 0.451 12 A N 6.940 129.561 122.820 -0.332 0.000 2.260 12 A HA 0.606 4.928 4.320 0.004 0.000 0.308 12 A C -1.034 176.609 177.584 0.098 0.000 1.254 12 A CA -0.200 51.724 52.037 -0.188 0.000 0.874 12 A CB 0.394 19.042 19.000 -0.586 0.000 1.153 12 A HN 0.524 nan 8.150 nan 0.000 0.527 13 F N 4.451 124.405 119.950 0.006 0.000 2.427 13 F HA 0.627 5.157 4.527 0.004 0.000 0.348 13 F C -0.599 175.221 175.800 0.034 0.000 1.125 13 F CA -1.733 56.314 58.000 0.079 0.000 0.989 13 F CB 1.762 40.851 39.000 0.149 0.000 1.165 13 F HN 0.477 nan 8.300 nan 0.000 0.442 14 M N 6.745 126.379 119.600 0.056 0.000 2.197 14 M HA 0.465 4.947 4.480 0.004 0.000 0.301 14 M C -1.305 174.933 176.300 -0.102 0.000 0.987 14 M CA -0.001 55.195 55.300 -0.174 0.000 0.921 14 M CB 1.262 33.889 32.600 0.045 0.000 1.569 14 M HN 0.743 nan 8.290 nan 0.000 0.431 15 S N 2.779 118.367 115.700 -0.187 0.000 2.732 15 S HA 0.666 5.139 4.470 0.004 0.000 0.293 15 S C -0.360 174.269 174.600 0.049 0.000 1.159 15 S CA -0.499 57.714 58.200 0.022 0.000 0.847 15 S CB 1.764 64.960 63.200 -0.007 0.000 1.169 15 S HN 0.664 nan 8.310 nan 0.000 0.501 16 D N 0.049 120.488 120.400 0.065 0.000 2.463 16 D HA 0.184 4.827 4.640 0.004 0.000 0.224 16 D C 1.134 177.417 176.300 -0.028 0.000 1.174 16 D CA -0.266 53.725 54.000 -0.015 0.000 0.829 16 D CB -0.510 40.230 40.800 -0.100 0.000 0.993 16 D HN 0.468 nan 8.370 nan 0.000 0.497 17 L N 0.073 121.312 121.223 0.026 0.000 2.376 17 L HA 0.205 4.548 4.340 0.004 0.000 0.219 17 L C 1.432 178.275 176.870 -0.045 0.000 1.133 17 L CA 0.629 55.468 54.840 -0.001 0.000 0.816 17 L CB -0.697 41.393 42.059 0.051 0.000 0.933 17 L HN 0.366 nan 8.230 nan 0.000 0.449 18 G N 0.281 109.063 108.800 -0.030 0.000 2.760 18 G HA2 -0.267 3.696 3.960 0.004 0.000 0.246 18 G HA3 -0.267 3.696 3.960 0.004 0.000 0.246 18 G C 0.272 175.149 174.900 -0.039 0.000 1.359 18 G CA -0.134 44.944 45.100 -0.037 0.000 0.861 18 G HN 0.208 nan 8.290 nan 0.000 0.541 19 T N -4.092 110.440 114.554 -0.036 0.000 3.288 19 T HA 0.486 4.838 4.350 0.004 0.000 0.293 19 T C 1.381 176.061 174.700 -0.033 0.000 1.008 19 T CA 1.208 63.288 62.100 -0.033 0.000 0.929 19 T CB 0.164 69.023 68.868 -0.015 0.000 1.152 19 T HN 1.740 nan 8.240 nan 0.000 0.517 20 T N -1.629 112.903 114.554 -0.037 0.000 2.985 20 T HA 0.262 4.614 4.350 0.004 0.000 0.254 20 T C 0.327 175.012 174.700 -0.025 0.000 1.021 20 T CA 0.151 62.232 62.100 -0.032 0.000 0.957 20 T CB 0.237 69.083 68.868 -0.038 0.000 1.047 20 T HN 0.546 nan 8.240 nan 0.000 0.511 21 D N 1.025 121.411 120.400 -0.023 0.000 2.837 21 D HA 0.174 4.816 4.640 0.004 0.000 0.294 21 D C -0.275 176.028 176.300 0.006 0.000 1.158 21 D CA -0.407 53.586 54.000 -0.011 0.000 1.073 21 D CB 0.296 41.086 40.800 -0.018 0.000 1.419 21 D HN 0.047 nan 8.370 nan 0.000 0.584 22 D N -0.790 119.626 120.400 0.026 0.000 2.328 22 D HA 0.027 4.669 4.640 0.004 0.000 0.226 22 D C 0.945 177.309 176.300 0.108 0.000 1.066 22 D CA -0.042 53.992 54.000 0.056 0.000 0.861 22 D CB 0.039 40.874 40.800 0.058 0.000 0.912 22 D HN 0.166 nan 8.370 nan 0.000 0.521 23 S N 0.255 116.020 115.700 0.109 0.000 2.353 23 S HA -0.130 4.342 4.470 0.004 0.000 0.222 23 S C 2.169 176.958 174.600 0.315 0.000 1.035 23 S CA 1.004 59.352 58.200 0.247 0.000 1.025 23 S CB -0.297 62.951 63.200 0.081 0.000 0.902 23 S HN 0.213 nan 8.310 nan 0.000 0.440 24 V N 1.858 121.852 119.914 0.133 0.000 2.427 24 V HA -0.162 3.960 4.120 0.004 0.000 0.248 24 V C 2.588 178.784 176.094 0.169 0.000 1.051 24 V CA 1.567 63.934 62.300 0.110 0.000 1.048 24 V CB -1.151 30.493 31.823 -0.298 0.000 0.666 24 V HN 0.540 nan 8.190 nan 0.000 0.456 25 A N -0.856 122.033 122.820 0.114 0.000 1.933 25 A HA -0.276 4.046 4.320 0.004 0.000 0.218 25 A C 2.162 179.809 177.584 0.105 0.000 1.175 25 A CA 1.805 53.908 52.037 0.110 0.000 0.628 25 A CB -0.440 18.608 19.000 0.081 0.000 0.814 25 A HN 0.617 nan 8.150 nan 0.000 0.444 26 Q N -0.873 118.997 119.800 0.117 0.000 2.061 26 Q HA -0.220 4.123 4.340 0.004 0.000 0.204 26 Q C 2.355 178.349 176.000 -0.011 0.000 0.984 26 Q CA 1.809 57.656 55.803 0.073 0.000 0.846 26 Q CB -0.523 28.297 28.738 0.137 0.000 0.902 26 Q HN 0.774 nan 8.270 nan 0.000 0.421 27 C N 0.756 120.053 119.300 -0.004 0.000 2.432 27 C HA -0.122 4.340 4.460 0.004 0.000 0.277 27 C C 2.464 177.354 174.990 -0.167 0.000 1.249 27 C CA 0.703 59.643 59.018 -0.130 0.000 1.725 27 C CB -0.684 27.027 27.740 -0.049 0.000 2.028 27 C HN 0.468 nan 8.230 nan 0.000 0.477 28 K N 0.565 120.939 120.400 -0.043 0.000 2.057 28 K HA -0.077 4.245 4.320 0.004 0.000 0.207 28 K C 2.275 178.900 176.600 0.042 0.000 1.049 28 K CA 1.609 57.869 56.287 -0.045 0.000 0.931 28 K CB -0.584 32.014 32.500 0.164 0.000 0.714 28 K HN 0.594 nan 8.250 nan 0.000 0.440 29 G N 1.672 110.538 108.800 0.110 0.000 2.476 29 G HA2 -0.253 3.709 3.960 0.004 0.000 0.218 29 G HA3 -0.253 3.709 3.960 0.004 0.000 0.218 29 G C 1.490 176.415 174.900 0.042 0.000 1.164 29 G CA 0.753 45.929 45.100 0.127 0.000 0.768 29 G HN 0.113 nan 8.290 nan 0.000 0.560 30 L N -0.277 120.913 121.223 -0.054 0.000 2.093 30 L HA -0.010 4.332 4.340 0.004 0.000 0.208 30 L C 3.105 179.869 176.870 -0.177 0.000 1.085 30 L CA 0.762 55.535 54.840 -0.113 0.000 0.755 30 L CB -0.295 41.675 42.059 -0.150 0.000 0.904 30 L HN 0.250 nan 8.230 nan 0.000 0.435 31 M N -1.531 117.918 119.600 -0.253 0.000 2.086 31 M HA -0.240 4.243 4.480 0.004 0.000 0.261 31 M C 2.325 178.420 176.300 -0.342 0.000 1.067 31 M CA 2.026 57.101 55.300 -0.374 0.000 1.116 31 M CB -0.535 31.748 32.600 -0.528 0.000 1.348 31 M HN 0.111 nan 8.290 nan 0.000 0.407 32 Y N 0.021 120.258 120.300 -0.105 0.000 2.242 32 Y HA -0.129 4.423 4.550 0.004 0.000 0.291 32 Y C 2.803 178.654 175.900 -0.083 0.000 1.137 32 Y CA 1.255 59.308 58.100 -0.078 0.000 1.181 32 Y CB -0.976 37.454 38.460 -0.050 0.000 0.989 32 Y HN 0.215 nan 8.280 nan 0.000 0.527 33 S N 0.180 115.906 115.700 0.044 0.000 2.359 33 S HA -0.192 4.281 4.470 0.004 0.000 0.224 33 S C 2.015 176.573 174.600 -0.070 0.000 1.035 33 S CA 1.772 59.964 58.200 -0.014 0.000 1.018 33 S CB -0.493 62.685 63.200 -0.037 0.000 0.876 33 S HN 0.387 nan 8.310 nan 0.000 0.448 34 I N -0.622 119.855 120.570 -0.155 0.000 2.585 34 I HA 0.046 4.219 4.170 0.004 0.000 0.254 34 I C 0.868 176.867 176.117 -0.197 0.000 1.129 34 I CA 0.462 61.606 61.300 -0.261 0.000 1.455 34 I CB 0.272 37.956 38.000 -0.526 0.000 1.111 34 I HN 0.268 nan 8.210 nan 0.000 0.433 35 C N 2.418 121.625 119.300 -0.155 0.000 3.002 35 C HA 0.393 4.855 4.460 0.004 0.000 0.248 35 C C -1.445 173.527 174.990 -0.029 0.000 1.153 35 C CA -1.667 57.291 59.018 -0.101 0.000 1.502 35 C CB -0.193 27.465 27.740 -0.137 0.000 1.805 35 C HN 0.101 nan 8.230 nan 0.000 0.450 36 P HA -0.110 nan 4.420 nan 0.000 0.218 36 P C 0.859 178.217 177.300 0.096 0.000 1.148 36 P CA 1.580 64.721 63.100 0.069 0.000 0.822 36 P CB 0.056 31.776 31.700 0.034 0.000 0.784 37 D N -1.286 119.144 120.400 0.051 0.000 2.336 37 D HA 0.002 4.645 4.640 0.004 0.000 0.229 37 D C 0.593 176.932 176.300 0.064 0.000 1.061 37 D CA -0.241 53.791 54.000 0.054 0.000 0.875 37 D CB -0.945 39.870 40.800 0.025 0.000 0.904 37 D HN 0.006 nan 8.370 nan 0.000 0.525 38 V N 0.344 120.295 119.914 0.062 0.000 2.924 38 V HA 0.193 4.316 4.120 0.004 0.000 0.305 38 V C 0.061 176.212 176.094 0.095 0.000 1.073 38 V CA 0.187 62.490 62.300 0.004 0.000 1.098 38 V CB 1.405 33.141 31.823 -0.146 0.000 1.000 38 V HN 0.215 nan 8.190 nan 0.000 0.484 39 T N 5.508 120.094 114.554 0.054 0.000 2.772 39 T HA 0.431 4.784 4.350 0.004 0.000 0.288 39 T C -0.552 174.176 174.700 0.047 0.000 0.994 39 T CA -0.254 61.915 62.100 0.116 0.000 0.951 39 T CB 1.185 70.121 68.868 0.113 0.000 0.933 39 T HN 0.488 nan 8.240 nan 0.000 0.447 40 V N 4.773 124.719 119.914 0.054 0.000 2.406 40 V HA 0.328 4.450 4.120 0.004 0.000 0.272 40 V C 0.147 176.337 176.094 0.160 0.000 1.043 40 V CA -0.643 61.675 62.300 0.029 0.000 0.915 40 V CB 1.158 32.937 31.823 -0.074 0.000 0.988 40 V HN 0.651 nan 8.190 nan 0.000 0.466 41 V N 4.598 124.617 119.914 0.176 0.000 2.370 41 V HA 0.335 4.458 4.120 0.004 0.000 0.283 41 V C 0.005 176.246 176.094 0.244 0.000 1.023 41 V CA -0.786 61.656 62.300 0.237 0.000 0.857 41 V CB 1.487 33.522 31.823 0.354 0.000 0.985 41 V HN 0.791 nan 8.190 nan 0.000 0.443 42 D N 3.422 123.961 120.400 0.232 0.000 2.350 42 D HA 0.236 4.879 4.640 0.004 0.000 0.249 42 D C 0.727 177.063 176.300 0.061 0.000 1.119 42 D CA -0.049 54.057 54.000 0.177 0.000 0.886 42 D CB 2.658 43.587 40.800 0.214 0.000 1.195 42 D HN 0.233 nan 8.370 nan 0.000 0.437 43 V N 1.545 121.414 119.914 -0.075 0.000 2.365 43 V HA 0.008 4.131 4.120 0.004 0.000 0.232 43 V C 0.881 176.844 176.094 -0.217 0.000 1.065 43 V CA 0.901 63.164 62.300 -0.062 0.000 1.054 43 V CB -0.042 31.775 31.823 -0.011 0.000 0.685 43 V HN 0.885 nan 8.190 nan 0.000 0.480 44 C N -1.917 117.125 119.300 -0.430 0.000 3.311 44 C HA 0.614 5.076 4.460 0.004 0.000 0.325 44 C C 0.048 174.610 174.990 -0.714 0.000 1.352 44 C CA -0.636 58.095 59.018 -0.480 0.000 1.308 44 C CB 1.026 28.506 27.740 -0.434 0.000 1.619 44 C HN 0.561 nan 8.230 nan 0.000 0.469 45 H N 0.184 119.154 119.070 -0.168 0.000 3.052 45 H HA 0.209 4.768 4.556 0.004 0.000 0.257 45 H C 1.267 176.519 175.328 -0.126 0.000 1.193 45 H CA 0.877 56.824 56.048 -0.170 0.000 1.072 45 H CB 0.662 30.313 29.762 -0.185 0.000 1.685 45 H HN 0.862 nan 8.280 nan 0.000 0.630 46 S N 0.220 115.883 115.700 -0.061 0.000 2.554 46 S HA 0.095 4.567 4.470 0.004 0.000 0.226 46 S C 0.981 175.561 174.600 -0.035 0.000 0.980 46 S CA -0.643 57.520 58.200 -0.062 0.000 0.939 46 S CB -0.272 62.872 63.200 -0.093 0.000 0.832 46 S HN 0.294 nan 8.310 nan 0.000 0.486 47 M N 1.419 121.037 119.600 0.030 0.000 2.252 47 M HA 0.231 4.713 4.480 0.004 0.000 0.329 47 M C -0.299 175.987 176.300 -0.023 0.000 1.101 47 M CA 0.231 55.613 55.300 0.138 0.000 1.117 47 M CB -0.631 32.106 32.600 0.228 0.000 1.563 47 M HN -0.073 nan 8.290 nan 0.000 0.445 48 T N 4.162 118.698 114.554 -0.030 0.000 2.750 48 T HA 0.102 4.455 4.350 0.004 0.000 0.277 48 T C -2.256 172.294 174.700 -0.250 0.000 0.996 48 T CA -0.315 61.710 62.100 -0.125 0.000 1.195 48 T CB -0.759 68.067 68.868 -0.070 0.000 0.963 48 T HN 0.528 nan 8.240 nan 0.000 0.516 49 P HA -0.065 nan 4.420 nan 0.000 0.262 49 P C 0.281 177.110 177.300 -0.784 0.000 1.182 49 P CA 0.240 62.740 63.100 -1.001 0.000 0.761 49 P CB 0.128 30.710 31.700 -1.863 0.000 0.795 50 W N 0.207 121.524 121.300 0.029 0.000 1.619 50 W HA -0.159 4.503 4.660 0.005 0.000 0.250 50 W C -0.023 176.487 176.519 -0.014 0.000 1.014 50 W CA 0.186 57.541 57.345 0.016 0.000 0.427 50 W CB -2.185 27.285 29.460 0.015 0.000 2.027 50 W HN 0.357 nan 8.180 nan 0.000 1.216 51 D N 2.144 122.581 120.400 0.061 0.000 2.494 51 D HA 0.342 4.985 4.640 0.004 0.000 0.217 51 D C 1.451 177.710 176.300 -0.067 0.000 1.153 51 D CA 0.708 54.699 54.000 -0.014 0.000 0.954 51 D CB 0.594 41.360 40.800 -0.057 0.000 1.034 51 D HN -0.017 nan 8.370 nan 0.000 0.518 52 V N 1.921 121.801 119.914 -0.056 0.000 2.407 52 V HA -0.226 3.897 4.120 0.004 0.000 0.248 52 V C 1.744 177.722 176.094 -0.193 0.000 1.055 52 V CA 1.316 63.587 62.300 -0.047 0.000 1.049 52 V CB -0.613 31.246 31.823 0.059 0.000 0.662 52 V HN 0.193 nan 8.190 nan 0.000 0.455 53 E N 0.849 120.742 120.200 -0.511 0.000 2.085 53 E HA -0.198 4.155 4.350 0.004 0.000 0.194 53 E C 2.235 178.622 176.600 -0.355 0.000 0.994 53 E CA 1.845 57.810 56.400 -0.724 0.000 0.801 53 E CB -0.380 28.870 29.700 -0.750 0.000 0.743 53 E HN 0.869 nan 8.360 nan 0.000 0.453 54 E N -0.107 119.909 120.200 -0.307 0.000 2.046 54 E HA -0.117 4.235 4.350 0.004 0.000 0.190 54 E C 2.210 178.486 176.600 -0.539 0.000 0.982 54 E CA 1.031 57.197 56.400 -0.391 0.000 0.800 54 E CB -0.317 29.212 29.700 -0.286 0.000 0.756 54 E HN 0.301 nan 8.360 nan 0.000 0.449 55 G N 0.948 109.590 108.800 -0.264 0.000 2.469 55 G HA2 -0.327 3.635 3.960 0.004 0.000 0.219 55 G HA3 -0.327 3.635 3.960 0.004 0.000 0.219 55 G C 1.653 176.516 174.900 -0.063 0.000 1.150 55 G CA 1.155 46.191 45.100 -0.106 0.000 0.763 55 G HN 0.426 nan 8.290 nan 0.000 0.561 56 A N 0.760 123.562 122.820 -0.029 0.000 1.908 56 A HA -0.047 4.276 4.320 0.004 0.000 0.218 56 A C 2.444 180.040 177.584 0.021 0.000 1.181 56 A CA 1.661 53.739 52.037 0.068 0.000 0.627 56 A CB -0.406 18.747 19.000 0.255 0.000 0.818 56 A HN 0.381 nan 8.150 nan 0.000 0.445 57 R N -1.668 118.769 120.500 -0.104 0.000 2.096 57 R HA -0.149 4.194 4.340 0.004 0.000 0.235 57 R C 1.559 177.912 176.300 0.089 0.000 1.127 57 R CA 1.604 57.668 56.100 -0.061 0.000 0.968 57 R CB -0.430 29.763 30.300 -0.177 0.000 0.861 57 R HN 0.663 nan 8.270 nan 0.000 0.440 58 Y N 0.216 120.572 120.300 0.093 0.000 2.583 58 Y HA 0.025 4.578 4.550 0.004 0.000 0.293 58 Y C 1.930 177.884 175.900 0.090 0.000 1.157 58 Y CA 0.076 58.228 58.100 0.086 0.000 1.315 58 Y CB -0.239 38.248 38.460 0.045 0.000 1.021 58 Y HN 0.179 nan 8.280 nan 0.000 0.536 59 I N -5.643 115.060 120.570 0.221 0.000 4.471 59 I HA 0.148 4.320 4.170 0.004 0.000 0.326 59 I C 1.662 177.857 176.117 0.130 0.000 1.300 59 I CA 0.290 61.694 61.300 0.172 0.000 1.237 59 I CB -0.385 37.761 38.000 0.243 0.000 1.195 59 I HN -0.185 nan 8.210 nan 0.000 0.427 60 V N 1.875 121.867 119.914 0.130 0.000 2.407 60 V HA -0.197 3.926 4.120 0.004 0.000 0.248 60 V C 1.538 177.787 176.094 0.259 0.000 1.055 60 V CA 2.557 64.941 62.300 0.140 0.000 1.049 60 V CB -0.452 31.429 31.823 0.097 0.000 0.662 60 V HN 0.527 nan 8.190 nan 0.000 0.455 61 D N -1.211 119.330 120.400 0.236 0.000 2.463 61 D HA 0.145 4.788 4.640 0.004 0.000 0.224 61 D C 1.653 178.187 176.300 0.390 0.000 1.174 61 D CA -0.022 54.163 54.000 0.308 0.000 0.829 61 D CB 0.316 41.305 40.800 0.315 0.000 0.993 61 D HN 0.437 nan 8.370 nan 0.000 0.497 62 L N 0.497 121.838 121.223 0.196 0.000 2.072 62 L HA -0.037 4.306 4.340 0.004 0.000 0.205 62 L C -0.542 176.485 176.870 0.263 0.000 1.079 62 L CA 1.010 55.993 54.840 0.239 0.000 0.752 62 L CB -1.533 40.379 42.059 -0.244 0.000 0.906 62 L HN -0.003 nan 8.230 nan 0.000 0.436 63 P HA -0.230 nan 4.420 nan 0.000 0.216 63 P C 1.253 178.433 177.300 -0.201 0.000 1.154 63 P CA 1.559 64.338 63.100 -0.535 0.000 0.865 63 P CB -0.177 31.022 31.700 -0.834 0.000 0.789 64 R N -1.591 118.898 120.500 -0.018 0.000 2.189 64 R HA -0.018 4.325 4.340 0.004 0.000 0.223 64 R C 1.525 177.815 176.300 -0.017 0.000 1.092 64 R CA 1.280 57.392 56.100 0.020 0.000 0.989 64 R CB -1.281 28.951 30.300 -0.114 0.000 0.876 64 R HN 0.161 nan 8.270 nan 0.000 0.457 65 F N 0.158 120.291 119.950 0.304 0.000 2.615 65 F HA 0.266 4.795 4.527 0.003 0.000 0.297 65 F C 0.462 176.319 175.800 0.094 0.000 1.124 65 F CA 0.040 58.163 58.000 0.204 0.000 1.451 65 F CB 0.097 39.187 39.000 0.149 0.000 1.103 65 F HN -0.169 nan 8.300 nan 0.000 0.569 66 F N 0.280 120.478 119.950 0.413 0.000 2.425 66 F HA 0.432 4.963 4.527 0.006 0.000 0.331 66 F C -1.997 174.045 175.800 0.403 0.000 1.085 66 F CA -2.943 55.293 58.000 0.393 0.000 1.028 66 F CB 0.496 39.748 39.000 0.420 0.000 1.177 66 F HN -0.376 nan 8.300 nan 0.000 0.487 67 P HA -0.008 nan 4.420 nan 0.000 0.267 67 P C -0.922 176.534 177.300 0.261 0.000 1.200 67 P CA 0.003 63.252 63.100 0.247 0.000 0.772 67 P CB 0.399 32.184 31.700 0.142 0.000 0.855 68 E N 0.942 121.183 120.200 0.068 0.000 2.413 68 E HA 0.257 4.610 4.350 0.004 0.000 0.263 68 E C 1.216 177.692 176.600 -0.208 0.000 1.015 68 E CA 0.901 57.163 56.400 -0.229 0.000 0.916 68 E CB -0.190 29.395 29.700 -0.192 0.000 0.947 68 E HN 0.765 nan 8.360 nan 0.000 0.440 69 G N 2.551 111.136 108.800 -0.358 0.000 2.194 69 G HA2 -0.263 3.700 3.960 0.004 0.000 0.236 69 G HA3 -0.263 3.700 3.960 0.004 0.000 0.236 69 G C 0.432 175.251 174.900 -0.135 0.000 0.987 69 G CA 0.080 45.066 45.100 -0.190 0.000 0.635 69 G HN 0.530 nan 8.290 nan 0.000 0.520 70 T N 1.066 115.564 114.554 -0.093 0.000 2.928 70 T HA 0.417 4.769 4.350 0.004 0.000 0.305 70 T C 0.482 174.977 174.700 -0.342 0.000 1.035 70 T CA 0.374 62.364 62.100 -0.184 0.000 1.145 70 T CB 2.092 70.865 68.868 -0.158 0.000 0.963 70 T HN 0.489 nan 8.240 nan 0.000 0.545 71 V N 4.361 124.004 119.914 -0.453 0.000 2.398 71 V HA 0.416 4.539 4.120 0.004 0.000 0.286 71 V C -0.520 175.186 176.094 -0.648 0.000 1.026 71 V CA -0.751 61.317 62.300 -0.385 0.000 0.868 71 V CB 0.901 32.610 31.823 -0.191 0.000 0.982 71 V HN 0.723 nan 8.190 nan 0.000 0.443 72 F N 3.350 123.104 119.950 -0.326 0.000 2.385 72 F HA 0.655 5.184 4.527 0.004 0.000 0.360 72 F C 0.640 176.358 175.800 -0.137 0.000 1.122 72 F CA -0.490 57.278 58.000 -0.387 0.000 1.090 72 F CB 1.330 39.771 39.000 -0.932 0.000 1.150 72 F HN 0.511 nan 8.300 nan 0.000 0.472 73 A N 2.741 125.632 122.820 0.118 0.000 2.280 73 A HA 0.630 4.953 4.320 0.004 0.000 0.320 73 A C -0.154 177.661 177.584 0.386 0.000 1.366 73 A CA -0.455 51.698 52.037 0.194 0.000 0.938 73 A CB -0.147 18.879 19.000 0.043 0.000 1.157 73 A HN 0.703 nan 8.150 nan 0.000 0.536 74 T N -0.538 114.221 114.554 0.341 0.000 2.890 74 T HA 0.661 5.013 4.350 0.004 0.000 0.295 74 T C -0.633 174.235 174.700 0.280 0.000 0.993 74 T CA -0.485 61.806 62.100 0.319 0.000 0.979 74 T CB 1.375 70.441 68.868 0.330 0.000 0.967 74 T HN 0.760 nan 8.240 nan 0.000 0.441 75 T N 1.890 116.610 114.554 0.277 0.000 3.237 75 T HA 0.565 4.917 4.350 0.004 0.000 0.319 75 T C -1.195 173.647 174.700 0.236 0.000 1.037 75 T CA -0.322 61.942 62.100 0.273 0.000 1.048 75 T CB 1.763 70.885 68.868 0.424 0.000 1.081 75 T HN 0.883 nan 8.240 nan 0.000 0.455 76 T N 4.283 118.945 114.554 0.181 0.000 2.824 76 T HA 0.594 4.946 4.350 0.004 0.000 0.282 76 T C -1.386 173.464 174.700 0.251 0.000 0.993 76 T CA -0.380 61.846 62.100 0.211 0.000 0.967 76 T CB 0.892 69.842 68.868 0.136 0.000 0.960 76 T HN 0.677 nan 8.240 nan 0.000 0.441 77 Y N 6.722 127.198 120.300 0.293 0.000 2.470 77 Y HA 0.304 4.857 4.550 0.004 0.000 0.352 77 Y C -1.564 174.474 175.900 0.230 0.000 0.967 77 Y CA -2.121 56.137 58.100 0.263 0.000 1.121 77 Y CB 1.470 40.105 38.460 0.291 0.000 1.149 77 Y HN 0.587 nan 8.280 nan 0.000 0.641 78 P HA -0.178 nan 4.420 nan 0.000 0.219 78 P C 0.903 178.236 177.300 0.055 0.000 1.146 78 P CA 1.288 64.459 63.100 0.117 0.000 0.808 78 P CB 0.319 31.995 31.700 -0.039 0.000 0.779 79 A N -0.428 122.493 122.820 0.168 0.000 2.411 79 A HA 0.141 4.464 4.320 0.004 0.000 0.251 79 A C 0.965 178.571 177.584 0.038 0.000 1.317 79 A CA -0.044 52.056 52.037 0.106 0.000 0.904 79 A CB -1.297 17.785 19.000 0.136 0.000 0.993 79 A HN 0.156 nan 8.150 nan 0.000 0.504 80 T N -0.517 114.023 114.554 -0.023 0.000 2.934 80 T HA 0.359 4.712 4.350 0.004 0.000 0.306 80 T C 1.502 175.727 174.700 -0.792 0.000 1.042 80 T CA 1.643 63.388 62.100 -0.591 0.000 1.145 80 T CB 0.099 68.812 68.868 -0.258 0.000 0.982 80 T HN 1.678 nan 8.240 nan 0.000 0.544 81 G N 3.130 110.934 108.800 -1.660 0.000 2.179 81 G HA2 -0.272 3.690 3.960 0.004 0.000 0.260 81 G HA3 -0.272 3.690 3.960 0.004 0.000 0.260 81 G C 0.407 175.105 174.900 -0.338 0.000 0.977 81 G CA 0.870 45.528 45.100 -0.738 0.000 0.641 81 G HN 1.324 nan 8.290 nan 0.000 0.533 82 T N -2.575 111.791 114.554 -0.314 0.000 2.852 82 T HA 0.550 4.903 4.350 0.004 0.000 0.281 82 T C 1.854 176.625 174.700 0.118 0.000 0.993 82 T CA 1.101 63.176 62.100 -0.041 0.000 0.933 82 T CB 0.963 69.828 68.868 -0.006 0.000 1.187 82 T HN 0.930 nan 8.240 nan 0.000 0.559 83 T N -2.433 112.187 114.554 0.111 0.000 3.113 83 T HA 0.053 4.405 4.350 0.004 0.000 0.263 83 T C 1.102 175.904 174.700 0.170 0.000 1.143 83 T CA 0.665 62.844 62.100 0.133 0.000 1.090 83 T CB -0.860 68.058 68.868 0.084 0.000 0.922 83 T HN 0.759 nan 8.240 nan 0.000 0.521 84 T N 2.538 117.215 114.554 0.206 0.000 2.946 84 T HA 0.203 4.555 4.350 0.004 0.000 0.312 84 T C -0.099 174.782 174.700 0.302 0.000 1.066 84 T CA -0.211 62.033 62.100 0.240 0.000 1.138 84 T CB 0.079 69.114 68.868 0.279 0.000 1.014 84 T HN 0.229 nan 8.240 nan 0.000 0.544 85 R N 3.208 123.838 120.500 0.218 0.000 2.740 85 R HA 0.457 4.800 4.340 0.004 0.000 0.282 85 R C 0.072 176.495 176.300 0.205 0.000 0.969 85 R CA -0.716 55.495 56.100 0.186 0.000 0.918 85 R CB 1.776 32.132 30.300 0.094 0.000 1.175 85 R HN 0.661 nan 8.270 nan 0.000 0.464 86 S N 0.260 116.097 115.700 0.228 0.000 2.576 86 S HA 0.117 4.589 4.470 0.004 0.000 0.272 86 S C -0.047 174.618 174.600 0.108 0.000 1.352 86 S CA -0.496 57.822 58.200 0.197 0.000 1.021 86 S CB 0.933 64.267 63.200 0.225 0.000 0.887 86 S HN 0.374 nan 8.310 nan 0.000 0.542 87 V N 1.167 121.124 119.914 0.073 0.000 2.483 87 V HA 0.800 4.923 4.120 0.004 0.000 0.295 87 V C -0.380 175.762 176.094 0.079 0.000 1.035 87 V CA -0.620 61.708 62.300 0.046 0.000 0.896 87 V CB 1.150 32.956 31.823 -0.029 0.000 0.986 87 V HN 0.954 nan 8.190 nan 0.000 0.447 88 A N 6.462 129.350 122.820 0.113 0.000 2.330 88 A HA 0.825 5.148 4.320 0.004 0.000 0.313 88 A C -0.698 176.983 177.584 0.162 0.000 1.124 88 A CA -0.277 51.854 52.037 0.156 0.000 0.774 88 A CB 1.472 20.580 19.000 0.179 0.000 1.198 88 A HN 1.799 nan 8.150 nan 0.000 0.465 89 V N 0.222 120.224 119.914 0.147 0.000 2.680 89 V HA 0.734 4.856 4.120 0.004 0.000 0.309 89 V C -0.203 176.031 176.094 0.233 0.000 1.052 89 V CA -1.056 61.312 62.300 0.114 0.000 0.908 89 V CB 1.612 33.398 31.823 -0.062 0.000 1.001 89 V HN 0.907 nan 8.190 nan 0.000 0.431 90 R N 3.469 124.120 120.500 0.251 0.000 2.207 90 R HA 0.639 4.982 4.340 0.004 0.000 0.334 90 R C 0.093 176.571 176.300 0.297 0.000 1.013 90 R CA -0.596 55.666 56.100 0.270 0.000 0.858 90 R CB 0.869 31.306 30.300 0.229 0.000 1.094 90 R HN 0.938 nan 8.270 nan 0.000 0.457 91 I N 0.708 121.479 120.570 0.335 0.000 3.004 91 I HA 0.187 4.360 4.170 0.004 0.000 0.287 91 I C 0.905 177.192 176.117 0.284 0.000 1.144 91 I CA -0.459 61.031 61.300 0.316 0.000 1.353 91 I CB 1.024 39.193 38.000 0.282 0.000 1.417 91 I HN 0.594 nan 8.210 nan 0.000 0.602 92 K N 1.759 122.310 120.400 0.253 0.000 2.189 92 K HA 0.081 4.404 4.320 0.004 0.000 0.218 92 K C 0.324 177.072 176.600 0.247 0.000 1.031 92 K CA 0.182 56.590 56.287 0.202 0.000 0.962 92 K CB -0.051 32.526 32.500 0.129 0.000 1.005 92 K HN 0.846 nan 8.250 nan 0.000 0.459 93 Q N -0.150 119.800 119.800 0.249 0.000 2.267 93 Q HA 0.360 4.702 4.340 0.004 0.000 0.255 93 Q C 0.221 176.462 176.000 0.402 0.000 0.923 93 Q CA -0.084 55.891 55.803 0.288 0.000 0.925 93 Q CB 1.854 30.711 28.738 0.197 0.000 1.195 93 Q HN 0.380 nan 8.270 nan 0.000 0.417 94 A N 3.750 126.835 122.820 0.443 0.000 2.015 94 A HA 0.250 4.573 4.320 0.004 0.000 0.219 94 A C 0.987 178.783 177.584 0.353 0.000 1.163 94 A CA 0.762 53.041 52.037 0.404 0.000 0.646 94 A CB -0.859 18.484 19.000 0.572 0.000 0.806 94 A HN 1.776 nan 8.150 nan 0.000 0.448 95 A N -1.056 121.875 122.820 0.185 0.000 2.416 95 A HA -0.086 4.236 4.320 0.004 0.000 0.679 95 A C 0.019 177.421 177.584 -0.304 0.000 0.152 95 A CA 0.727 52.701 52.037 -0.105 0.000 0.074 95 A CB -1.550 17.395 19.000 -0.091 0.000 3.935 95 A HN 0.620 nan 8.150 nan 0.000 0.542 96 K N 1.006 121.044 120.400 -0.603 0.000 2.286 96 K HA 0.502 4.824 4.320 0.004 0.000 0.256 96 K C 1.101 177.537 176.600 -0.272 0.000 0.999 96 K CA 0.633 56.582 56.287 -0.563 0.000 0.908 96 K CB 0.475 32.574 32.500 -0.669 0.000 0.981 96 K HN 1.495 nan 8.250 nan 0.000 0.500 97 G N -1.370 107.318 108.800 -0.187 0.000 2.772 97 G HA2 0.599 4.562 3.960 0.004 0.000 0.284 97 G HA3 0.599 4.562 3.960 0.004 0.000 0.284 97 G C -0.388 174.495 174.900 -0.028 0.000 1.217 97 G CA -0.223 44.838 45.100 -0.065 0.000 0.831 97 G HN 0.867 nan 8.290 nan 0.000 0.523 98 G N -1.589 107.231 108.800 0.034 0.000 2.660 98 G HA2 0.345 4.308 3.960 0.004 0.000 0.215 98 G HA3 0.345 4.308 3.960 0.004 0.000 0.215 98 G C 1.072 175.953 174.900 -0.031 0.000 1.345 98 G CA 0.937 46.054 45.100 0.029 0.000 0.877 98 G HN 2.017 nan 8.290 nan 0.000 0.549 99 A N -0.825 121.976 122.820 -0.031 0.000 2.123 99 A HA 0.287 4.609 4.320 0.004 0.000 0.214 99 A C 2.227 179.779 177.584 -0.052 0.000 1.152 99 A CA 1.946 53.949 52.037 -0.057 0.000 0.728 99 A CB -0.090 18.914 19.000 0.006 0.000 0.814 99 A HN 0.614 nan 8.150 nan 0.000 0.464 100 R N -1.710 118.769 120.500 -0.035 0.000 2.373 100 R HA 0.265 4.608 4.340 0.004 0.000 0.221 100 R C 0.571 176.833 176.300 -0.062 0.000 0.893 100 R CA 0.458 56.537 56.100 -0.034 0.000 1.049 100 R CB 0.433 30.725 30.300 -0.013 0.000 1.119 100 R HN 0.578 nan 8.270 nan 0.000 0.535 101 G N 3.156 111.909 108.800 -0.078 0.000 2.531 101 G HA2 -0.261 3.701 3.960 0.004 0.000 0.283 101 G HA3 -0.261 3.701 3.960 0.004 0.000 0.283 101 G C -0.438 174.367 174.900 -0.158 0.000 1.068 101 G CA 0.126 45.155 45.100 -0.119 0.000 1.273 101 G HN 0.383 nan 8.290 nan 0.000 0.532 102 Q N -0.646 119.058 119.800 -0.160 0.000 2.495 102 Q HA 0.744 5.087 4.340 0.004 0.000 0.283 102 Q C -0.137 175.705 176.000 -0.263 0.000 1.097 102 Q CA -1.473 54.226 55.803 -0.174 0.000 0.836 102 Q CB 1.530 30.236 28.738 -0.052 0.000 1.426 102 Q HN 0.385 nan 8.270 nan 0.000 0.459 103 W N 0.436 121.696 121.300 -0.067 0.000 2.170 103 W HA 0.488 5.150 4.660 0.004 0.000 0.336 103 W C 0.219 176.635 176.519 -0.171 0.000 1.283 103 W CA -0.413 56.871 57.345 -0.101 0.000 1.224 103 W CB 0.714 30.145 29.460 -0.049 0.000 1.132 103 W HN 0.691 nan 8.180 nan 0.000 0.571 104 A N 2.347 125.177 122.820 0.016 0.000 2.286 104 A HA 0.874 5.196 4.320 0.004 0.000 0.286 104 A C 0.436 177.839 177.584 -0.302 0.000 1.097 104 A CA 0.370 52.326 52.037 -0.136 0.000 0.821 104 A CB 0.367 19.142 19.000 -0.376 0.000 1.076 104 A HN 1.357 nan 8.150 nan 0.000 0.490 105 G N -0.456 108.134 108.800 -0.350 0.000 2.423 105 G HA2 0.409 4.371 3.960 0.004 0.000 0.684 105 G HA3 0.409 4.371 3.960 0.004 0.000 0.684 105 G C -0.109 174.448 174.900 -0.572 0.000 1.309 105 G CA -0.178 44.423 45.100 -0.832 0.000 0.950 105 G HN 2.006 nan 8.290 nan 0.000 0.587 106 S N -0.059 115.361 115.700 -0.466 0.000 2.596 106 S HA 0.710 5.183 4.470 0.004 0.000 0.260 106 S C 1.683 176.191 174.600 -0.153 0.000 1.336 106 S CA 1.035 59.141 58.200 -0.156 0.000 0.993 106 S CB 1.008 64.232 63.200 0.039 0.000 0.923 106 S HN 2.880 nan 8.310 nan 0.000 0.567 107 G N 1.108 109.884 108.800 -0.039 0.000 2.547 107 G HA2 -0.063 3.899 3.960 0.004 0.000 0.271 107 G HA3 -0.063 3.899 3.960 0.004 0.000 0.271 107 G C 0.778 175.660 174.900 -0.030 0.000 1.209 107 G CA 0.455 45.551 45.100 -0.006 0.000 0.959 107 G HN 1.903 nan 8.290 nan 0.000 0.563 108 A N 0.521 123.340 122.820 -0.002 0.000 2.238 108 A HA 0.614 4.936 4.320 0.004 0.000 0.208 108 A C 2.123 179.712 177.584 0.008 0.000 1.177 108 A CA 1.815 53.864 52.037 0.019 0.000 0.804 108 A CB -0.995 18.034 19.000 0.049 0.000 0.823 108 A HN 2.904 nan 8.150 nan 0.000 0.482 109 G N -1.559 107.167 108.800 -0.124 0.000 2.685 109 G HA2 0.023 3.985 3.960 0.004 0.000 0.387 109 G HA3 0.023 3.985 3.960 0.004 0.000 0.387 109 G C -0.712 174.093 174.900 -0.157 0.000 1.324 109 G CA -0.512 44.418 45.100 -0.283 0.000 0.878 109 G HN 0.460 nan 8.290 nan 0.000 0.527 110 F N 1.476 121.441 119.950 0.026 0.000 2.403 110 F HA 0.477 5.005 4.527 0.002 0.000 0.355 110 F C 0.771 176.374 175.800 -0.329 0.000 1.119 110 F CA -1.314 56.626 58.000 -0.101 0.000 1.007 110 F CB 1.578 40.565 39.000 -0.022 0.000 1.194 110 F HN 0.458 nan 8.300 nan 0.000 0.443 111 E N 3.534 123.440 120.200 -0.491 0.000 2.354 111 E HA 0.293 4.645 4.350 0.004 0.000 0.269 111 E C -0.155 176.050 176.600 -0.658 0.000 1.036 111 E CA -0.539 55.084 56.400 -1.295 0.000 0.876 111 E CB 1.013 30.050 29.700 -1.105 0.000 1.009 111 E HN 0.297 nan 8.360 nan 0.000 0.416 112 R N 1.118 121.217 120.500 -0.668 0.000 2.387 112 R HA 0.398 4.740 4.340 0.004 0.000 0.314 112 R C -0.320 176.002 176.300 0.037 0.000 0.958 112 R CA -0.809 55.277 56.100 -0.022 0.000 0.846 112 R CB 1.364 31.908 30.300 0.407 0.000 1.147 112 R HN 0.545 nan 8.270 nan 0.000 0.447 113 A N 2.882 125.716 122.820 0.023 0.000 2.507 113 A HA 0.039 4.362 4.320 0.004 0.000 0.235 113 A C 0.236 177.901 177.584 0.136 0.000 1.070 113 A CA 0.043 52.109 52.037 0.048 0.000 0.768 113 A CB 0.120 19.120 19.000 0.002 0.000 1.011 113 A HN 0.682 nan 8.150 nan 0.000 0.502 114 E N -0.054 120.230 120.200 0.140 0.000 2.392 114 E HA 0.381 4.734 4.350 0.004 0.000 0.259 114 E C 1.094 177.772 176.600 0.131 0.000 1.108 114 E CA 0.677 57.181 56.400 0.174 0.000 0.916 114 E CB 0.303 30.091 29.700 0.146 0.000 0.989 114 E HN 1.336 nan 8.360 nan 0.000 0.432 115 G N 1.277 110.174 108.800 0.163 0.000 2.249 115 G HA2 -0.306 3.657 3.960 0.004 0.000 0.273 115 G HA3 -0.306 3.657 3.960 0.004 0.000 0.273 115 G C 0.568 175.507 174.900 0.065 0.000 1.036 115 G CA 0.649 45.828 45.100 0.131 0.000 0.824 115 G HN 0.380 nan 8.290 nan 0.000 0.504 116 S N -1.370 114.340 115.700 0.015 0.000 2.539 116 S HA 0.425 4.897 4.470 0.004 0.000 0.221 116 S C 0.007 174.232 174.600 -0.626 0.000 0.987 116 S CA 0.108 58.113 58.200 -0.326 0.000 0.929 116 S CB 0.333 63.226 63.200 -0.513 0.000 0.832 116 S HN 0.531 nan 8.310 nan 0.000 0.492 117 Y N 0.068 120.468 120.300 0.168 0.000 2.492 117 Y HA 0.600 5.152 4.550 0.004 0.000 0.346 117 Y C -0.467 175.558 175.900 0.209 0.000 0.997 117 Y CA -1.101 57.113 58.100 0.191 0.000 1.025 117 Y CB 1.117 39.779 38.460 0.337 0.000 1.263 117 Y HN -0.092 nan 8.280 nan 0.000 0.454 118 I N 2.707 123.448 120.570 0.284 0.000 2.433 118 I HA 0.366 4.538 4.170 0.004 0.000 0.292 118 I C -1.261 175.005 176.117 0.248 0.000 1.001 118 I CA -0.829 60.627 61.300 0.260 0.000 1.119 118 I CB 1.496 39.586 38.000 0.150 0.000 1.289 118 I HN 0.531 nan 8.210 nan 0.000 0.438 119 Y N 6.089 126.524 120.300 0.225 0.000 2.360 119 Y HA 0.602 5.154 4.550 0.004 0.000 0.337 119 Y C -0.148 175.834 175.900 0.137 0.000 1.039 119 Y CA -0.634 57.590 58.100 0.205 0.000 1.109 119 Y CB 2.032 40.574 38.460 0.137 0.000 1.201 119 Y HN 0.394 nan 8.280 nan 0.000 0.458 120 I N 2.980 123.708 120.570 0.263 0.000 2.465 120 I HA 0.869 5.042 4.170 0.004 0.000 0.291 120 I C -1.306 174.933 176.117 0.205 0.000 1.014 120 I CA -0.366 61.050 61.300 0.193 0.000 1.093 120 I CB 0.922 39.000 38.000 0.130 0.000 1.267 120 I HN 0.714 nan 8.210 nan 0.000 0.431 121 A N 7.870 130.789 122.820 0.165 0.000 2.612 121 A HA 0.771 5.093 4.320 0.004 0.000 0.293 121 A C -2.976 174.628 177.584 0.033 0.000 1.075 121 A CA -1.267 50.847 52.037 0.130 0.000 0.680 121 A CB 1.508 20.578 19.000 0.115 0.000 1.279 121 A HN 0.437 nan 8.150 nan 0.000 0.411 122 P HA -0.038 nan 4.420 nan 0.000 0.265 122 P C -0.483 176.708 177.300 -0.181 0.000 1.187 122 P CA 0.186 62.982 63.100 -0.505 0.000 0.766 122 P CB 0.361 31.423 31.700 -1.064 0.000 0.820 123 N N 2.989 121.634 118.700 -0.092 0.000 3.178 123 N HA -0.031 4.711 4.740 0.004 0.000 0.300 123 N C 0.193 175.678 175.510 -0.042 0.000 1.242 123 N CA -0.105 52.918 53.050 -0.044 0.000 1.192 123 N CB -1.223 37.261 38.487 -0.004 0.000 1.463 123 N HN 0.299 nan 8.380 nan 0.000 0.539 124 N N -0.097 118.570 118.700 -0.055 0.000 2.240 124 N HA 0.189 4.932 4.740 0.004 0.000 0.240 124 N C 0.887 176.425 175.510 0.046 0.000 1.277 124 N CA 0.121 53.164 53.050 -0.011 0.000 0.873 124 N CB 0.137 38.602 38.487 -0.037 0.000 1.222 124 N HN 0.189 nan 8.380 nan 0.000 0.507 125 G N 0.509 109.325 108.800 0.027 0.000 2.195 125 G HA2 -0.318 3.644 3.960 0.004 0.000 0.246 125 G HA3 -0.318 3.644 3.960 0.004 0.000 0.246 125 G C 0.688 175.664 174.900 0.126 0.000 0.984 125 G CA 0.323 45.458 45.100 0.058 0.000 0.633 125 G HN 0.343 nan 8.290 nan 0.000 0.525 126 L N 0.667 121.957 121.223 0.113 0.000 2.129 126 L HA 0.145 4.487 4.340 0.004 0.000 0.212 126 L C 2.316 179.231 176.870 0.076 0.000 1.087 126 L CA 2.408 57.332 54.840 0.140 0.000 0.757 126 L CB -0.234 41.874 42.059 0.082 0.000 0.896 126 L HN 0.446 nan 8.230 nan 0.000 0.434 127 L N -1.573 119.627 121.223 -0.039 0.000 2.611 127 L HA 0.012 4.355 4.340 0.004 0.000 0.229 127 L C 1.921 178.662 176.870 -0.216 0.000 1.137 127 L CA 0.140 54.893 54.840 -0.146 0.000 0.901 127 L CB -0.860 41.094 42.059 -0.175 0.000 1.098 127 L HN 0.195 nan 8.230 nan 0.000 0.456 128 T N 0.061 114.435 114.554 -0.301 0.000 2.565 128 T HA -0.273 4.080 4.350 0.004 0.000 0.265 128 T C 2.017 176.502 174.700 -0.359 0.000 1.082 128 T CA 2.571 64.366 62.100 -0.508 0.000 1.173 128 T CB -0.360 67.720 68.868 -1.313 0.000 0.864 128 T HN 0.571 nan 8.240 nan 0.000 0.425 129 T N 0.342 114.732 114.554 -0.273 0.000 2.951 129 T HA 0.011 4.364 4.350 0.004 0.000 0.268 129 T C 2.035 176.674 174.700 -0.102 0.000 1.073 129 T CA 0.754 62.774 62.100 -0.132 0.000 1.134 129 T CB -0.780 68.085 68.868 -0.005 0.000 0.884 129 T HN 0.187 nan 8.240 nan 0.000 0.479 130 V N 1.884 121.725 119.914 -0.122 0.000 2.287 130 V HA -0.118 4.005 4.120 0.004 0.000 0.248 130 V C 2.747 178.823 176.094 -0.029 0.000 1.053 130 V CA 1.770 64.006 62.300 -0.107 0.000 1.027 130 V CB -0.702 30.785 31.823 -0.560 0.000 0.646 130 V HN 0.493 nan 8.190 nan 0.000 0.447 131 L N -0.422 120.743 121.223 -0.096 0.000 2.072 131 L HA -0.139 4.204 4.340 0.004 0.000 0.205 131 L C 2.616 179.497 176.870 0.019 0.000 1.079 131 L CA 1.781 56.630 54.840 0.014 0.000 0.752 131 L CB -0.729 41.333 42.059 0.005 0.000 0.906 131 L HN 0.409 nan 8.230 nan 0.000 0.436 132 E N 0.864 121.026 120.200 -0.062 0.000 2.058 132 E HA -0.251 4.101 4.350 0.004 0.000 0.194 132 E C 1.901 178.437 176.600 -0.108 0.000 0.997 132 E CA 1.578 57.930 56.400 -0.081 0.000 0.801 132 E CB 0.104 29.736 29.700 -0.113 0.000 0.746 132 E HN 0.550 nan 8.360 nan 0.000 0.450 133 E N -1.102 118.996 120.200 -0.169 0.000 2.170 133 E HA -0.093 4.260 4.350 0.004 0.000 0.191 133 E C 1.918 178.283 176.600 -0.393 0.000 0.981 133 E CA 0.602 56.809 56.400 -0.322 0.000 0.830 133 E CB 0.108 29.541 29.700 -0.446 0.000 0.775 133 E HN 0.438 nan 8.360 nan 0.000 0.470 134 H N -0.756 118.298 119.070 -0.026 0.000 2.750 134 H HA 0.205 4.764 4.556 0.004 0.000 0.263 134 H C 1.117 176.474 175.328 0.050 0.000 0.964 134 H CA 0.714 56.773 56.048 0.020 0.000 1.205 134 H CB 0.951 30.737 29.762 0.040 0.000 1.454 134 H HN 0.157 nan 8.280 nan 0.000 0.503 135 G N 1.320 110.203 108.800 0.139 0.000 2.877 135 G HA2 -0.236 3.727 3.960 0.004 0.000 0.279 135 G HA3 -0.236 3.727 3.960 0.004 0.000 0.279 135 G C -0.765 174.273 174.900 0.229 0.000 1.431 135 G CA 0.043 45.209 45.100 0.111 0.000 0.883 135 G HN 0.563 nan 8.290 nan 0.000 0.547 136 Y N -3.014 117.314 120.300 0.048 0.000 2.609 136 Y HA 0.750 5.303 4.550 0.004 0.000 0.336 136 Y C 0.552 176.478 175.900 0.043 0.000 1.129 136 Y CA -1.282 56.852 58.100 0.056 0.000 1.040 136 Y CB 0.872 39.351 38.460 0.030 0.000 1.310 136 Y HN 0.459 nan 8.280 nan 0.000 0.460 137 L N 0.797 122.131 121.223 0.185 0.000 2.425 137 L HA 0.314 4.657 4.340 0.004 0.000 0.215 137 L C -0.250 176.693 176.870 0.122 0.000 1.065 137 L CA 0.481 55.374 54.840 0.088 0.000 0.842 137 L CB 0.314 42.442 42.059 0.115 0.000 1.033 137 L HN 0.856 nan 8.230 nan 0.000 0.474 138 E N -0.303 120.043 120.200 0.243 0.000 2.363 138 E HA 0.703 5.055 4.350 0.004 0.000 0.281 138 E C -1.391 175.223 176.600 0.024 0.000 0.953 138 E CA -0.885 55.577 56.400 0.105 0.000 0.778 138 E CB 2.296 32.083 29.700 0.146 0.000 1.220 138 E HN -0.048 nan 8.360 nan 0.000 0.431 139 A N 2.110 124.726 122.820 -0.340 0.000 2.422 139 A HA 0.731 5.054 4.320 0.004 0.000 0.302 139 A C -1.909 175.278 177.584 -0.662 0.000 1.041 139 A CA -0.620 51.192 52.037 -0.376 0.000 0.708 139 A CB 0.899 19.666 19.000 -0.389 0.000 1.257 139 A HN 0.532 nan 8.150 nan 0.000 0.414 140 Y N 0.002 120.311 120.300 0.015 0.000 2.524 140 Y HA 0.460 5.013 4.550 0.004 0.000 0.347 140 Y C 0.234 176.143 175.900 0.016 0.000 1.005 140 Y CA -0.667 57.449 58.100 0.027 0.000 1.025 140 Y CB 1.846 40.337 38.460 0.051 0.000 1.275 140 Y HN 0.788 nan 8.280 nan 0.000 0.460 141 E N 1.418 121.718 120.200 0.166 0.000 2.360 141 E HA 0.320 4.672 4.350 0.004 0.000 0.269 141 E C -1.135 175.534 176.600 0.114 0.000 1.022 141 E CA -0.289 56.176 56.400 0.108 0.000 0.887 141 E CB 0.814 30.561 29.700 0.079 0.000 0.990 141 E HN 0.441 nan 8.360 nan 0.000 0.426 142 V N 5.240 125.203 119.914 0.082 0.000 2.339 142 V HA 0.089 4.211 4.120 0.004 0.000 0.261 142 V C 1.011 177.104 176.094 -0.001 0.000 1.058 142 V CA 0.338 62.661 62.300 0.039 0.000 0.897 142 V CB 0.450 32.293 31.823 0.034 0.000 1.052 142 V HN 0.920 nan 8.190 nan 0.000 0.480 143 T N -0.621 113.925 114.554 -0.012 0.000 2.993 143 T HA 0.114 4.467 4.350 0.004 0.000 0.260 143 T C 0.925 175.591 174.700 -0.057 0.000 0.939 143 T CA 0.375 62.458 62.100 -0.028 0.000 0.886 143 T CB 0.380 69.251 68.868 0.005 0.000 1.209 143 T HN 0.478 nan 8.240 nan 0.000 0.518 144 S N 3.887 119.544 115.700 -0.071 0.000 2.516 144 S HA 0.239 4.711 4.470 0.004 0.000 0.282 144 S C -1.261 173.246 174.600 -0.155 0.000 1.286 144 S CA -1.207 56.939 58.200 -0.089 0.000 1.066 144 S CB 0.947 64.106 63.200 -0.070 0.000 0.884 144 S HN 0.178 nan 8.310 nan 0.000 0.491 145 P HA -0.031 nan 4.420 nan 0.000 0.234 145 P C 0.714 177.895 177.300 -0.198 0.000 1.167 145 P CA 0.503 63.522 63.100 -0.135 0.000 0.763 145 P CB 0.138 31.789 31.700 -0.082 0.000 0.835 146 K N 0.194 120.443 120.400 -0.250 0.000 2.211 146 K HA -0.025 4.298 4.320 0.004 0.000 0.203 146 K C 1.843 177.932 176.600 -0.851 0.000 1.050 146 K CA 1.291 57.333 56.287 -0.409 0.000 0.945 146 K CB -0.793 31.534 32.500 -0.288 0.000 0.732 146 K HN 0.286 nan 8.250 nan 0.000 0.451 147 V N -2.159 117.297 119.914 -0.763 0.000 3.562 147 V HA 0.322 4.445 4.120 0.004 0.000 0.270 147 V C 0.783 176.666 176.094 -0.352 0.000 1.418 147 V CA -0.459 61.344 62.300 -0.829 0.000 1.033 147 V CB -0.350 31.003 31.823 -0.782 0.000 0.820 147 V HN 0.116 nan 8.190 nan 0.000 0.441 148 I N -2.681 117.725 120.570 -0.273 0.000 2.892 148 I HA 0.815 4.987 4.170 0.004 0.000 0.306 148 I C -2.983 173.037 176.117 -0.161 0.000 1.078 148 I CA -2.831 58.354 61.300 -0.192 0.000 1.032 148 I CB 1.775 39.656 38.000 -0.198 0.000 1.229 148 I HN -0.195 nan 8.210 nan 0.000 0.435 149 P HA 0.164 nan 4.420 nan 0.000 0.269 149 P C -0.212 177.031 177.300 -0.095 0.000 1.209 149 P CA -0.019 63.018 63.100 -0.105 0.000 0.776 149 P CB 0.650 32.293 31.700 -0.095 0.000 0.876 150 E N 0.412 120.572 120.200 -0.067 0.000 2.152 150 E HA -0.166 4.187 4.350 0.004 0.000 0.192 150 E C 0.510 177.091 176.600 -0.032 0.000 0.983 150 E CA 1.050 57.422 56.400 -0.048 0.000 0.818 150 E CB 0.072 29.751 29.700 -0.035 0.000 0.758 150 E HN 0.399 nan 8.360 nan 0.000 0.467 151 Q N 0.752 120.536 119.800 -0.027 0.000 2.788 151 Q HA 0.178 4.520 4.340 0.004 0.000 0.261 151 Q C -2.577 173.421 176.000 -0.003 0.000 1.029 151 Q CA -2.073 53.727 55.803 -0.005 0.000 0.848 151 Q CB 1.172 29.911 28.738 0.002 0.000 1.185 151 Q HN -0.054 nan 8.270 nan 0.000 0.482 152 P HA 0.071 nan 4.420 nan 0.000 0.276 152 P C -0.597 176.760 177.300 0.095 0.000 1.230 152 P CA -0.493 62.600 63.100 -0.011 0.000 0.776 152 P CB 0.885 32.509 31.700 -0.126 0.000 0.888 153 E N 4.875 125.136 120.200 0.101 0.000 2.498 153 E HA -0.028 4.324 4.350 0.004 0.000 0.252 153 E C -1.621 175.115 176.600 0.228 0.000 1.025 153 E CA -1.038 55.453 56.400 0.153 0.000 0.938 153 E CB -0.082 29.727 29.700 0.182 0.000 0.947 153 E HN 0.296 nan 8.360 nan 0.000 0.478 154 P HA -0.162 nan 4.420 nan 0.000 0.215 154 P C 0.783 178.073 177.300 -0.016 0.000 1.153 154 P CA 1.857 65.000 63.100 0.071 0.000 0.853 154 P CB 0.099 31.812 31.700 0.022 0.000 0.788 155 T N -5.820 108.767 114.554 0.054 0.000 3.129 155 T HA 0.085 4.437 4.350 0.004 0.000 0.251 155 T C 0.456 175.241 174.700 0.142 0.000 1.117 155 T CA 0.106 62.225 62.100 0.033 0.000 1.034 155 T CB -0.654 68.220 68.868 0.010 0.000 0.968 155 T HN -0.132 nan 8.240 nan 0.000 0.526 156 F N 1.435 121.431 119.950 0.077 0.000 2.761 156 F HA 0.469 4.998 4.527 0.004 0.000 0.367 156 F C 0.012 175.896 175.800 0.139 0.000 1.386 156 F CA -2.881 55.182 58.000 0.105 0.000 1.177 156 F CB -0.166 38.884 39.000 0.084 0.000 1.092 156 F HN -0.002 nan 8.300 nan 0.000 0.517 157 Y N -0.221 120.092 120.300 0.022 0.000 2.403 157 Y HA -0.154 4.398 4.550 0.004 0.000 0.291 157 Y C 2.536 178.294 175.900 -0.236 0.000 1.143 157 Y CA 1.122 59.004 58.100 -0.363 0.000 1.257 157 Y CB -0.840 36.985 38.460 -1.059 0.000 0.984 157 Y HN 0.108 nan 8.280 nan 0.000 0.550 158 S N -0.500 115.385 115.700 0.309 0.000 2.383 158 S HA -0.225 4.248 4.470 0.004 0.000 0.229 158 S C 2.198 176.913 174.600 0.192 0.000 1.030 158 S CA 1.516 59.987 58.200 0.452 0.000 1.002 158 S CB -0.108 63.462 63.200 0.617 0.000 0.829 158 S HN 0.477 nan 8.310 nan 0.000 0.467 159 R N 0.839 121.240 120.500 -0.166 0.000 2.057 159 R HA 0.005 4.347 4.340 0.004 0.000 0.224 159 R C 1.926 178.035 176.300 -0.319 0.000 1.136 159 R CA 1.004 56.799 56.100 -0.508 0.000 0.968 159 R CB -0.089 29.380 30.300 -1.386 0.000 0.863 159 R HN 0.223 nan 8.270 nan 0.000 0.433 160 E N 0.378 120.410 120.200 -0.280 0.000 2.072 160 E HA -0.139 4.214 4.350 0.004 0.000 0.191 160 E C 1.613 178.063 176.600 -0.250 0.000 0.985 160 E CA 1.115 57.364 56.400 -0.252 0.000 0.801 160 E CB 0.087 29.630 29.700 -0.263 0.000 0.750 160 E HN 0.386 nan 8.360 nan 0.000 0.452 161 M N -0.161 119.291 119.600 -0.246 0.000 2.346 161 M HA 0.156 4.638 4.480 0.004 0.000 0.280 161 M C 1.355 177.685 176.300 0.049 0.000 1.075 161 M CA 0.053 55.254 55.300 -0.166 0.000 0.989 161 M CB 0.956 33.385 32.600 -0.285 0.000 1.447 161 M HN -0.105 nan 8.290 nan 0.000 0.511 162 V N -0.953 118.995 119.914 0.056 0.000 3.442 162 V HA 0.288 4.410 4.120 0.004 0.000 0.205 162 V C 2.231 178.309 176.094 -0.025 0.000 1.320 162 V CA 1.012 63.379 62.300 0.111 0.000 1.306 162 V CB -0.650 31.337 31.823 0.274 0.000 1.267 162 V HN 0.278 nan 8.190 nan 0.000 0.538 163 A N 0.652 123.408 122.820 -0.108 0.000 1.851 163 A HA -0.190 4.133 4.320 0.004 0.000 0.216 163 A C 2.099 179.530 177.584 -0.255 0.000 1.195 163 A CA 2.387 54.243 52.037 -0.303 0.000 0.622 163 A CB -0.692 18.086 19.000 -0.371 0.000 0.831 163 A HN 0.474 nan 8.150 nan 0.000 0.444 164 I N 0.468 120.918 120.570 -0.200 0.000 2.127 164 I HA -0.178 3.994 4.170 0.004 0.000 0.241 164 I C -0.382 175.703 176.117 -0.054 0.000 1.075 164 I CA 1.796 63.008 61.300 -0.148 0.000 1.334 164 I CB -1.149 36.781 38.000 -0.118 0.000 1.040 164 I HN 0.291 nan 8.210 nan 0.000 0.405 165 P HA -0.148 nan 4.420 nan 0.000 0.218 165 P C 1.730 179.018 177.300 -0.021 0.000 1.149 165 P CA 1.934 65.023 63.100 -0.018 0.000 0.817 165 P CB -0.200 31.464 31.700 -0.061 0.000 0.785 166 S N 0.332 115.993 115.700 -0.064 0.000 2.382 166 S HA -0.122 4.351 4.470 0.004 0.000 0.228 166 S C 2.227 176.755 174.600 -0.120 0.000 1.027 166 S CA 1.272 59.423 58.200 -0.082 0.000 0.991 166 S CB -1.406 61.721 63.200 -0.122 0.000 0.823 166 S HN 0.152 nan 8.310 nan 0.000 0.469 167 A N 1.942 124.652 122.820 -0.184 0.000 1.930 167 A HA -0.072 4.251 4.320 0.004 0.000 0.217 167 A C 2.168 179.624 177.584 -0.214 0.000 1.175 167 A CA 1.318 53.208 52.037 -0.244 0.000 0.627 167 A CB -1.077 17.723 19.000 -0.333 0.000 0.815 167 A HN 0.696 nan 8.150 nan 0.000 0.443 168 H N -0.063 118.932 119.070 -0.124 0.000 2.319 168 H HA -0.079 4.480 4.556 0.004 0.000 0.299 168 H C 2.103 177.441 175.328 0.017 0.000 1.092 168 H CA 1.835 57.830 56.048 -0.088 0.000 1.302 168 H CB -0.353 29.255 29.762 -0.256 0.000 1.373 168 H HN 0.417 nan 8.280 nan 0.000 0.497 169 L N 0.170 121.463 121.223 0.117 0.000 2.046 169 L HA -0.145 4.198 4.340 0.004 0.000 0.208 169 L C 2.939 179.832 176.870 0.039 0.000 1.077 169 L CA 0.933 55.837 54.840 0.107 0.000 0.747 169 L CB -0.506 41.596 42.059 0.072 0.000 0.896 169 L HN 0.202 nan 8.230 nan 0.000 0.432 170 A N 0.036 122.841 122.820 -0.025 0.000 1.972 170 A HA -0.146 4.176 4.320 0.004 0.000 0.219 170 A C 2.378 179.942 177.584 -0.033 0.000 1.169 170 A CA 1.672 53.674 52.037 -0.059 0.000 0.635 170 A CB -0.608 18.324 19.000 -0.112 0.000 0.810 170 A HN 0.407 nan 8.150 nan 0.000 0.446 171 A N -2.037 120.774 122.820 -0.015 0.000 2.235 171 A HA 0.399 4.721 4.320 0.004 0.000 0.208 171 A C 1.748 179.357 177.584 0.041 0.000 1.172 171 A CA 1.283 53.322 52.037 0.003 0.000 0.786 171 A CB -0.804 18.193 19.000 -0.005 0.000 0.804 171 A HN 1.886 nan 8.150 nan 0.000 0.479 172 G N -2.026 106.808 108.800 0.057 0.000 2.144 172 G HA2 -0.234 3.729 3.960 0.004 0.000 0.218 172 G HA3 -0.234 3.729 3.960 0.004 0.000 0.218 172 G C 0.041 174.982 174.900 0.068 0.000 0.988 172 G CA -0.071 45.055 45.100 0.043 0.000 0.659 172 G HN 0.660 nan 8.290 nan 0.000 0.522 173 F N 2.841 122.795 119.950 0.006 0.000 2.578 173 F HA 0.493 5.023 4.527 0.004 0.000 0.381 173 F C -1.439 174.342 175.800 -0.032 0.000 1.069 173 F CA -1.563 56.436 58.000 -0.002 0.000 1.231 173 F CB 0.660 39.675 39.000 0.026 0.000 1.086 173 F HN -0.013 nan 8.300 nan 0.000 0.564 174 P HA -0.071 nan 4.420 nan 0.000 0.263 174 P C 0.570 177.769 177.300 -0.168 0.000 1.195 174 P CA -0.019 62.894 63.100 -0.312 0.000 0.762 174 P CB 0.704 32.154 31.700 -0.418 0.000 0.799 175 L N 4.672 125.856 121.223 -0.065 0.000 2.013 175 L HA -0.234 4.109 4.340 0.004 0.000 0.212 175 L C 1.975 178.612 176.870 -0.389 0.000 1.073 175 L CA 2.624 57.435 54.840 -0.048 0.000 0.753 175 L CB -1.460 40.635 42.059 0.061 0.000 0.890 175 L HN 0.409 nan 8.230 nan 0.000 0.432 176 S N -1.934 113.422 115.700 -0.575 0.000 2.547 176 S HA -0.094 4.379 4.470 0.004 0.000 0.235 176 S C 1.493 175.759 174.600 -0.557 0.000 0.980 176 S CA 0.913 58.485 58.200 -1.046 0.000 0.941 176 S CB -0.609 62.312 63.200 -0.465 0.000 0.763 176 S HN 0.690 nan 8.310 nan 0.000 0.532 177 E N 0.833 120.860 120.200 -0.290 0.000 2.474 177 E HA 0.082 4.435 4.350 0.004 0.000 0.195 177 E C 1.688 178.392 176.600 0.174 0.000 1.039 177 E CA 0.389 56.736 56.400 -0.088 0.000 0.881 177 E CB 0.517 30.066 29.700 -0.252 0.000 0.970 177 E HN 0.627 nan 8.360 nan 0.000 0.486 178 V N -2.406 117.579 119.914 0.119 0.000 3.041 178 V HA 0.249 4.372 4.120 0.004 0.000 0.260 178 V C 0.821 176.940 176.094 0.043 0.000 1.105 178 V CA 0.966 63.325 62.300 0.099 0.000 1.125 178 V CB -0.112 31.746 31.823 0.058 0.000 0.730 178 V HN 0.166 nan 8.190 nan 0.000 0.479 179 G N 0.613 109.440 108.800 0.046 0.000 2.327 179 G HA2 0.322 4.285 3.960 0.004 0.000 0.291 179 G HA3 0.322 4.285 3.960 0.004 0.000 0.291 179 G C -0.626 174.360 174.900 0.143 0.000 1.290 179 G CA -0.700 44.447 45.100 0.078 0.000 0.857 179 G HN 0.776 nan 8.290 nan 0.000 0.520 180 R N 0.118 120.706 120.500 0.148 0.000 2.679 180 R HA 0.557 4.900 4.340 0.004 0.000 0.269 180 R C -2.365 174.101 176.300 0.276 0.000 1.076 180 R CA -0.957 55.251 56.100 0.179 0.000 1.160 180 R CB 0.569 30.931 30.300 0.104 0.000 1.054 180 R HN 0.348 nan 8.270 nan 0.000 0.507 181 P HA 0.092 nan 4.420 nan 0.000 0.275 181 P C -0.773 176.510 177.300 -0.029 0.000 1.227 181 P CA -0.126 62.997 63.100 0.037 0.000 0.781 181 P CB 0.752 32.464 31.700 0.020 0.000 0.906 182 L N 2.520 123.674 121.223 -0.116 0.000 2.295 182 L HA 0.329 4.672 4.340 0.004 0.000 0.285 182 L C 1.175 177.983 176.870 -0.104 0.000 1.035 182 L CA -0.707 54.069 54.840 -0.106 0.000 0.806 182 L CB 0.878 42.862 42.059 -0.124 0.000 1.214 182 L HN 0.323 nan 8.230 nan 0.000 0.426 183 E N 1.007 121.133 120.200 -0.123 0.000 2.392 183 E HA -0.077 4.276 4.350 0.004 0.000 0.256 183 E C 0.079 176.622 176.600 -0.093 0.000 1.145 183 E CA -0.235 56.117 56.400 -0.079 0.000 0.929 183 E CB 0.922 30.601 29.700 -0.035 0.000 0.998 183 E HN 0.553 nan 8.360 nan 0.000 0.442 184 D N 0.802 121.234 120.400 0.054 0.000 2.133 184 D HA -0.233 4.410 4.640 0.004 0.000 0.195 184 D C 1.801 178.113 176.300 0.020 0.000 0.997 184 D CA 1.590 55.655 54.000 0.107 0.000 0.840 184 D CB 0.032 40.925 40.800 0.154 0.000 0.947 184 D HN 0.605 nan 8.370 nan 0.000 0.452 185 H N -0.232 118.855 119.070 0.029 0.000 2.521 185 H HA 0.044 4.603 4.556 0.004 0.000 0.286 185 H C 1.185 176.516 175.328 0.006 0.000 1.034 185 H CA 1.021 57.077 56.048 0.013 0.000 1.278 185 H CB -0.268 29.501 29.762 0.011 0.000 1.386 185 H HN 0.348 nan 8.280 nan 0.000 0.567 186 E N 0.922 120.839 120.200 -0.471 0.000 2.435 186 E HA 0.152 4.504 4.350 0.004 0.000 0.195 186 E C 0.261 176.775 176.600 -0.144 0.000 1.029 186 E CA -0.048 56.168 56.400 -0.307 0.000 0.865 186 E CB 0.393 29.883 29.700 -0.351 0.000 0.833 186 E HN 0.505 nan 8.360 nan 0.000 0.510 187 I N 2.446 122.939 120.570 -0.128 0.000 2.291 187 I HA 0.069 4.241 4.170 0.004 0.000 0.290 187 I C 0.029 176.099 176.117 -0.078 0.000 1.050 187 I CA -0.639 60.591 61.300 -0.116 0.000 1.245 187 I CB 1.052 38.947 38.000 -0.176 0.000 1.405 187 I HN -0.228 nan 8.210 nan 0.000 0.478 188 V N 6.894 126.775 119.914 -0.056 0.000 2.694 188 V HA -0.005 4.117 4.120 0.004 0.000 0.306 188 V C 0.478 176.534 176.094 -0.064 0.000 1.054 188 V CA 0.374 62.654 62.300 -0.032 0.000 1.161 188 V CB 0.342 32.161 31.823 -0.006 0.000 0.916 188 V HN 0.623 nan 8.190 nan 0.000 0.490 189 R N 3.194 123.656 120.500 -0.064 0.000 2.740 189 R HA 0.662 5.004 4.340 0.004 0.000 0.282 189 R C -0.661 175.598 176.300 -0.069 0.000 0.969 189 R CA -0.644 55.363 56.100 -0.155 0.000 0.918 189 R CB 1.578 31.786 30.300 -0.153 0.000 1.175 189 R HN 0.588 nan 8.270 nan 0.000 0.464 190 F N -0.510 119.429 119.950 -0.017 0.000 2.403 190 F HA 0.603 5.132 4.527 0.004 0.000 0.326 190 F C -0.315 175.477 175.800 -0.013 0.000 1.081 190 F CA -1.203 56.789 58.000 -0.013 0.000 1.041 190 F CB 0.731 39.722 39.000 -0.016 0.000 1.234 190 F HN 0.372 nan 8.300 nan 0.000 0.503 191 N N 1.186 120.061 118.700 0.291 0.000 2.479 191 N HA 0.418 5.161 4.740 0.004 0.000 0.285 191 N C -1.052 174.626 175.510 0.281 0.000 1.075 191 N CA -0.899 52.264 53.050 0.188 0.000 0.967 191 N CB 1.020 39.568 38.487 0.101 0.000 1.137 191 N HN 0.459 nan 8.380 nan 0.000 0.472 192 R N 2.036 122.661 120.500 0.209 0.000 2.294 192 R HA 0.344 4.686 4.340 0.004 0.000 0.319 192 R C -2.119 174.233 176.300 0.088 0.000 0.984 192 R CA -1.638 54.568 56.100 0.176 0.000 0.861 192 R CB 0.725 31.135 30.300 0.183 0.000 1.104 192 R HN 0.491 nan 8.270 nan 0.000 0.451 193 P HA 0.025 nan 4.420 nan 0.000 0.265 193 P C -0.781 176.543 177.300 0.039 0.000 1.193 193 P CA -0.125 62.998 63.100 0.038 0.000 0.765 193 P CB 0.784 32.498 31.700 0.024 0.000 0.823 194 A N 3.301 126.140 122.820 0.032 0.000 2.351 194 A HA 0.300 4.623 4.320 0.004 0.000 0.257 194 A C 0.184 177.787 177.584 0.031 0.000 1.087 194 A CA -0.678 51.378 52.037 0.031 0.000 0.798 194 A CB 0.336 19.347 19.000 0.020 0.000 1.033 194 A HN 0.416 nan 8.150 nan 0.000 0.488 195 V N 3.418 123.355 119.914 0.037 0.000 2.446 195 V HA 0.107 4.230 4.120 0.004 0.000 0.276 195 V C 0.713 176.819 176.094 0.021 0.000 1.030 195 V CA 0.102 62.422 62.300 0.035 0.000 1.033 195 V CB -0.247 31.604 31.823 0.045 0.000 0.993 195 V HN 0.960 nan 8.190 nan 0.000 0.477 196 E N 4.851 125.062 120.200 0.018 0.000 2.248 196 E HA 0.419 4.771 4.350 0.004 0.000 0.272 196 E C -0.611 175.994 176.600 0.009 0.000 1.008 196 E CA -0.897 55.510 56.400 0.012 0.000 0.856 196 E CB 1.806 31.512 29.700 0.011 0.000 1.120 196 E HN 0.625 nan 8.360 nan 0.000 0.397 197 Q N 1.006 120.809 119.800 0.005 0.000 2.261 197 Q HA 0.146 4.488 4.340 0.004 0.000 0.252 197 Q C -1.434 174.568 176.000 0.003 0.000 0.915 197 Q CA -0.285 55.520 55.803 0.003 0.000 0.915 197 Q CB 1.040 29.777 28.738 -0.001 0.000 1.204 197 Q HN 0.512 nan 8.270 nan 0.000 0.421 198 D N 2.749 123.151 120.400 0.003 0.000 2.402 198 D HA 0.396 5.038 4.640 0.004 0.000 0.252 198 D C 0.267 176.568 176.300 0.001 0.000 1.294 198 D CA 0.781 54.782 54.000 0.003 0.000 0.948 198 D CB 0.536 41.339 40.800 0.005 0.000 1.202 198 D HN 0.762 nan 8.370 nan 0.000 0.561 199 G N 3.785 112.585 108.800 -0.000 0.000 2.591 199 G HA2 -0.312 3.651 3.960 0.004 0.000 0.298 199 G HA3 -0.312 3.651 3.960 0.004 0.000 0.298 199 G C 0.645 175.544 174.900 -0.002 0.000 1.195 199 G CA 0.304 45.404 45.100 -0.001 0.000 0.989 199 G HN 0.504 nan 8.290 nan 0.000 0.551 200 E N 1.461 121.659 120.200 -0.003 0.000 2.501 200 E HA 0.475 4.827 4.350 0.004 0.000 0.201 200 E C 1.245 177.843 176.600 -0.004 0.000 1.016 200 E CA 0.603 57.000 56.400 -0.005 0.000 0.920 200 E CB 0.529 30.225 29.700 -0.006 0.000 1.023 200 E HN 0.876 nan 8.360 nan 0.000 0.474 201 A N 1.238 124.058 122.820 -0.000 0.000 2.388 201 A HA 0.404 4.726 4.320 0.004 0.000 0.257 201 A C 0.102 177.688 177.584 0.003 0.000 1.095 201 A CA -0.255 51.783 52.037 0.003 0.000 0.791 201 A CB 0.226 19.230 19.000 0.006 0.000 1.029 201 A HN 0.171 nan 8.150 nan 0.000 0.489 202 L N 2.774 123.999 121.223 0.004 0.000 2.276 202 L HA 0.392 4.734 4.340 0.004 0.000 0.286 202 L C -0.690 176.189 176.870 0.015 0.000 1.061 202 L CA -0.584 54.260 54.840 0.007 0.000 0.807 202 L CB 1.428 43.489 42.059 0.004 0.000 1.177 202 L HN 0.411 nan 8.230 nan 0.000 0.429 203 V N 3.375 123.299 119.914 0.017 0.000 2.334 203 V HA 0.656 4.778 4.120 0.004 0.000 0.281 203 V C 0.554 176.663 176.094 0.024 0.000 1.016 203 V CA -0.219 62.093 62.300 0.020 0.000 0.832 203 V CB 0.908 32.741 31.823 0.016 0.000 0.999 203 V HN 0.955 nan 8.190 nan 0.000 0.439 204 G N 3.562 112.379 108.800 0.029 0.000 3.252 204 G HA2 0.851 4.813 3.960 0.004 0.000 0.181 204 G HA3 0.851 4.813 3.960 0.004 0.000 0.181 204 G C -0.621 174.296 174.900 0.027 0.000 1.187 204 G CA -0.011 45.108 45.100 0.032 0.000 0.886 204 G HN 1.021 nan 8.290 nan 0.000 0.615 205 V N -2.773 117.155 119.914 0.024 0.000 3.130 205 V HA 0.733 4.855 4.120 0.004 0.000 0.310 205 V C -0.386 175.720 176.094 0.019 0.000 1.158 205 V CA -1.090 61.222 62.300 0.019 0.000 1.029 205 V CB 1.502 33.329 31.823 0.007 0.000 1.057 205 V HN 0.584 nan 8.190 nan 0.000 0.436 206 V N 3.093 123.020 119.914 0.022 0.000 2.403 206 V HA 0.175 4.297 4.120 0.004 0.000 0.265 206 V C 1.717 177.814 176.094 0.005 0.000 1.034 206 V CA 0.950 63.264 62.300 0.023 0.000 1.036 206 V CB 0.225 32.062 31.823 0.024 0.000 1.032 206 V HN 1.223 nan 8.190 nan 0.000 0.478 207 S N 3.557 119.259 115.700 0.003 0.000 2.461 207 S HA 0.390 4.862 4.470 0.004 0.000 0.228 207 S C 0.674 175.266 174.600 -0.014 0.000 1.005 207 S CA 0.395 58.578 58.200 -0.029 0.000 0.942 207 S CB 0.227 63.374 63.200 -0.088 0.000 0.776 207 S HN 1.283 nan 8.310 nan 0.000 0.514 208 A N 0.584 123.411 122.820 0.011 0.000 2.594 208 A HA 0.587 4.910 4.320 0.004 0.000 0.296 208 A C -1.230 176.230 177.584 -0.206 0.000 1.056 208 A CA -0.830 51.160 52.037 -0.079 0.000 0.693 208 A CB 0.637 19.605 19.000 -0.053 0.000 1.278 208 A HN 0.193 nan 8.150 nan 0.000 0.408 209 I N 2.100 122.474 120.570 -0.327 0.000 2.325 209 I HA 0.226 4.399 4.170 0.004 0.000 0.291 209 I C -0.054 175.553 176.117 -0.850 0.000 1.019 209 I CA -0.117 60.880 61.300 -0.503 0.000 1.302 209 I CB 1.101 38.865 38.000 -0.393 0.000 1.401 209 I HN 0.767 nan 8.210 nan 0.000 0.485 210 D N 6.905 126.793 120.400 -0.853 0.000 2.453 210 D HA 0.081 4.724 4.640 0.004 0.000 0.223 210 D C 0.135 176.138 176.300 -0.495 0.000 1.183 210 D CA -0.107 53.331 54.000 -0.937 0.000 0.933 210 D CB 0.179 40.186 40.800 -1.321 0.000 1.038 210 D HN 0.263 nan 8.370 nan 0.000 0.513 211 H N 3.688 122.603 119.070 -0.258 0.000 2.629 211 H HA 0.176 4.734 4.556 0.004 0.000 0.357 211 H C -1.433 173.621 175.328 -0.458 0.000 1.121 211 H CA -1.597 54.325 56.048 -0.211 0.000 1.406 211 H CB 0.857 30.532 29.762 -0.145 0.000 1.456 211 H HN 0.451 nan 8.280 nan 0.000 0.579 212 P HA 0.057 nan 4.420 nan 0.000 0.261 212 P C 0.389 177.539 177.300 -0.250 0.000 1.352 212 P CA 0.273 63.155 63.100 -0.363 0.000 0.891 212 P CB 0.021 31.441 31.700 -0.466 0.000 1.383 213 F N 0.216 120.194 119.950 0.047 0.000 2.619 213 F HA 0.334 4.864 4.527 0.005 0.000 0.293 213 F C 1.996 177.640 175.800 -0.260 0.000 1.119 213 F CA 0.692 58.639 58.000 -0.088 0.000 1.445 213 F CB -1.048 37.851 39.000 -0.168 0.000 1.119 213 F HN 0.088 nan 8.300 nan 0.000 0.573 214 G N 0.649 109.246 108.800 -0.338 0.000 2.143 214 G HA2 -0.288 3.674 3.960 0.004 0.000 0.248 214 G HA3 -0.288 3.674 3.960 0.004 0.000 0.248 214 G C 0.037 174.700 174.900 -0.395 0.000 0.991 214 G CA -0.115 44.456 45.100 -0.882 0.000 0.689 214 G HN 0.286 nan 8.290 nan 0.000 0.522 215 N N -0.449 118.149 118.700 -0.170 0.000 2.482 215 N HA 0.396 5.139 4.740 0.004 0.000 0.260 215 N C 0.195 175.642 175.510 -0.105 0.000 1.236 215 N CA 0.029 53.083 53.050 0.006 0.000 0.938 215 N CB 1.569 40.235 38.487 0.299 0.000 1.128 215 N HN 0.114 nan 8.380 nan 0.000 0.448 216 V N 2.219 122.161 119.914 0.048 0.000 2.370 216 V HA 0.269 4.391 4.120 0.004 0.000 0.283 216 V C -0.659 175.584 176.094 0.249 0.000 1.023 216 V CA -0.750 61.561 62.300 0.019 0.000 0.857 216 V CB 0.573 32.379 31.823 -0.028 0.000 0.985 216 V HN 0.513 nan 8.190 nan 0.000 0.443 217 W N 3.281 124.540 121.300 -0.068 0.000 2.433 217 W HA 0.665 5.328 4.660 0.004 0.000 0.315 217 W C 0.613 177.075 176.519 -0.095 0.000 1.087 217 W CA -0.951 56.344 57.345 -0.085 0.000 1.205 217 W CB 1.566 30.985 29.460 -0.068 0.000 1.288 217 W HN 0.651 nan 8.180 nan 0.000 0.504 218 T N -0.709 113.910 114.554 0.109 0.000 2.949 218 T HA 0.269 4.622 4.350 0.004 0.000 0.287 218 T C 0.654 175.349 174.700 -0.008 0.000 1.034 218 T CA -0.766 61.362 62.100 0.046 0.000 1.018 218 T CB 1.443 70.337 68.868 0.043 0.000 1.135 218 T HN 0.370 nan 8.240 nan 0.000 0.532 219 N N 0.223 118.923 118.700 -0.000 0.000 2.314 219 N HA 0.093 4.836 4.740 0.004 0.000 0.200 219 N C -0.251 175.434 175.510 0.292 0.000 1.135 219 N CA -0.321 52.729 53.050 -0.001 0.000 0.835 219 N CB -0.546 37.929 38.487 -0.020 0.000 0.989 219 N HN 0.684 nan 8.380 nan 0.000 0.478 220 I N 1.600 122.323 120.570 0.255 0.000 2.322 220 I HA 0.079 4.252 4.170 0.004 0.000 0.292 220 I C 0.288 176.518 176.117 0.189 0.000 1.060 220 I CA -0.553 60.856 61.300 0.182 0.000 1.309 220 I CB 0.111 38.150 38.000 0.064 0.000 1.415 220 I HN 0.125 nan 8.210 nan 0.000 0.492 221 H N 5.475 124.517 119.070 -0.048 0.000 2.505 221 H HA 0.250 4.808 4.556 0.004 0.000 0.355 221 H C 1.347 176.490 175.328 -0.310 0.000 1.179 221 H CA -0.257 55.526 56.048 -0.441 0.000 1.343 221 H CB 1.075 30.441 29.762 -0.660 0.000 1.501 221 H HN 0.472 nan 8.280 nan 0.000 0.569 222 R N 0.889 120.850 120.500 -0.898 0.000 2.134 222 R HA -0.225 4.118 4.340 0.004 0.000 0.248 222 R C 1.534 177.671 176.300 -0.271 0.000 1.143 222 R CA 2.553 58.310 56.100 -0.571 0.000 0.957 222 R CB -0.936 28.961 30.300 -0.671 0.000 0.867 222 R HN 0.880 nan 8.270 nan 0.000 0.441 223 T N -1.304 113.208 114.554 -0.070 0.000 2.788 223 T HA -0.126 4.226 4.350 0.004 0.000 0.268 223 T C 1.541 176.218 174.700 -0.039 0.000 1.044 223 T CA 1.502 63.597 62.100 -0.008 0.000 1.139 223 T CB -0.378 68.519 68.868 0.048 0.000 0.867 223 T HN 0.272 nan 8.240 nan 0.000 0.454 224 D N 1.335 121.720 120.400 -0.026 0.000 2.117 224 D HA -0.009 4.634 4.640 0.004 0.000 0.197 224 D C 2.188 178.455 176.300 -0.055 0.000 0.987 224 D CA 0.959 54.942 54.000 -0.028 0.000 0.829 224 D CB -0.165 40.636 40.800 0.000 0.000 0.961 224 D HN 0.395 nan 8.370 nan 0.000 0.460 225 L N 0.700 121.867 121.223 -0.094 0.000 1.973 225 L HA -0.181 4.161 4.340 0.004 0.000 0.208 225 L C 2.280 179.087 176.870 -0.105 0.000 1.073 225 L CA 1.371 56.144 54.840 -0.111 0.000 0.746 225 L CB -0.510 41.447 42.059 -0.168 0.000 0.891 225 L HN 0.001 nan 8.230 nan 0.000 0.433 226 E N -0.303 119.822 120.200 -0.125 0.000 2.478 226 E HA -0.175 4.177 4.350 0.004 0.000 0.198 226 E C 1.623 178.180 176.600 -0.071 0.000 1.046 226 E CA 0.628 56.966 56.400 -0.104 0.000 0.870 226 E CB -0.122 29.505 29.700 -0.120 0.000 0.818 226 E HN 0.183 nan 8.360 nan 0.000 0.527 227 K N 0.351 120.714 120.400 -0.062 0.000 2.418 227 K HA 0.204 4.527 4.320 0.004 0.000 0.195 227 K C 1.378 177.955 176.600 -0.039 0.000 1.035 227 K CA 0.815 57.075 56.287 -0.045 0.000 1.003 227 K CB 0.280 32.757 32.500 -0.038 0.000 0.793 227 K HN 0.250 nan 8.250 nan 0.000 0.494 228 A N -0.700 122.094 122.820 -0.044 0.000 2.430 228 A HA 0.419 4.741 4.320 0.004 0.000 0.243 228 A C 0.984 178.545 177.584 -0.038 0.000 1.254 228 A CA 0.265 52.281 52.037 -0.036 0.000 0.914 228 A CB -0.124 18.856 19.000 -0.033 0.000 0.998 228 A HN 0.224 nan 8.150 nan 0.000 0.515 229 G N -0.178 108.595 108.800 -0.045 0.000 2.176 229 G HA2 -0.218 3.745 3.960 0.004 0.000 0.252 229 G HA3 -0.218 3.745 3.960 0.004 0.000 0.252 229 G C -0.059 174.812 174.900 -0.048 0.000 1.024 229 G CA 0.403 45.477 45.100 -0.043 0.000 0.755 229 G HN 0.496 nan 8.290 nan 0.000 0.507 230 I N 1.238 121.768 120.570 -0.067 0.000 2.328 230 I HA 0.594 4.767 4.170 0.004 0.000 0.287 230 I C 0.984 177.026 176.117 -0.124 0.000 1.012 230 I CA -0.067 61.186 61.300 -0.079 0.000 1.195 230 I CB 1.393 39.346 38.000 -0.078 0.000 1.350 230 I HN 0.191 nan 8.210 nan 0.000 0.464 231 G N 4.412 113.146 108.800 -0.110 0.000 2.788 231 G HA2 0.498 4.461 3.960 0.004 0.000 0.293 231 G HA3 0.498 4.461 3.960 0.004 0.000 0.293 231 G C -1.204 173.627 174.900 -0.116 0.000 1.305 231 G CA -0.548 44.460 45.100 -0.154 0.000 1.005 231 G HN 0.254 nan 8.290 nan 0.000 0.496 232 Y N -0.103 120.172 120.300 -0.042 0.000 2.788 232 Y HA 0.287 4.840 4.550 0.005 0.000 0.341 232 Y C 1.768 177.654 175.900 -0.023 0.000 1.258 232 Y CA 1.770 59.850 58.100 -0.034 0.000 1.503 232 Y CB 0.853 39.290 38.460 -0.038 0.000 1.325 232 Y HN 1.130 nan 8.280 nan 0.000 0.614 233 G N 0.525 109.429 108.800 0.173 0.000 2.225 233 G HA2 -0.230 3.732 3.960 0.004 0.000 0.254 233 G HA3 -0.230 3.732 3.960 0.004 0.000 0.254 233 G C 0.278 175.211 174.900 0.055 0.000 0.988 233 G CA -0.157 44.995 45.100 0.087 0.000 0.625 233 G HN 1.102 nan 8.290 nan 0.000 0.527 234 A N 0.552 123.398 122.820 0.043 0.000 2.454 234 A HA 0.654 4.977 4.320 0.004 0.000 0.260 234 A C 0.776 178.377 177.584 0.028 0.000 1.106 234 A CA 0.129 52.179 52.037 0.020 0.000 0.780 234 A CB 0.115 19.112 19.000 -0.005 0.000 1.044 234 A HN 0.504 nan 8.150 nan 0.000 0.498 235 R N 1.778 122.294 120.500 0.026 0.000 2.404 235 R HA 0.296 4.638 4.340 0.004 0.000 0.315 235 R C -0.786 175.531 176.300 0.029 0.000 1.032 235 R CA 0.444 56.563 56.100 0.032 0.000 0.992 235 R CB -0.039 30.277 30.300 0.027 0.000 0.959 235 R HN 0.669 nan 8.270 nan 0.000 0.428 236 L N 3.393 124.640 121.223 0.040 0.000 2.346 236 L HA 0.523 4.865 4.340 0.004 0.000 0.274 236 L C 0.145 177.050 176.870 0.057 0.000 1.007 236 L CA -0.885 53.979 54.840 0.039 0.000 0.818 236 L CB 1.973 44.052 42.059 0.033 0.000 1.284 236 L HN 0.448 nan 8.230 nan 0.000 0.424 237 R N 2.757 123.287 120.500 0.050 0.000 2.215 237 R HA 0.498 4.841 4.340 0.004 0.000 0.336 237 R C -1.465 174.882 176.300 0.078 0.000 0.996 237 R CA -0.713 55.424 56.100 0.063 0.000 0.847 237 R CB 1.008 31.330 30.300 0.037 0.000 1.127 237 R HN 0.386 nan 8.270 nan 0.000 0.465 238 L N 4.227 125.530 121.223 0.133 0.000 2.298 238 L HA 0.426 4.769 4.340 0.004 0.000 0.284 238 L C -0.952 176.050 176.870 0.219 0.000 1.013 238 L CA 0.074 55.007 54.840 0.155 0.000 0.824 238 L CB 1.924 44.076 42.059 0.154 0.000 1.221 238 L HN 0.589 nan 8.230 nan 0.000 0.418 239 T N 6.208 120.843 114.554 0.135 0.000 2.795 239 T HA 0.616 4.968 4.350 0.004 0.000 0.282 239 T C -0.249 174.529 174.700 0.131 0.000 0.980 239 T CA -0.330 61.834 62.100 0.107 0.000 1.012 239 T CB 0.876 69.767 68.868 0.039 0.000 0.936 239 T HN 0.383 nan 8.240 nan 0.000 0.457 240 L N 2.616 123.938 121.223 0.164 0.000 2.346 240 L HA 0.425 4.767 4.340 0.004 0.000 0.276 240 L C 0.542 177.467 176.870 0.091 0.000 1.006 240 L CA -0.665 54.264 54.840 0.148 0.000 0.817 240 L CB 1.498 43.696 42.059 0.231 0.000 1.272 240 L HN 0.671 nan 8.230 nan 0.000 0.421 241 D N 2.287 122.727 120.400 0.068 0.000 3.059 241 D HA -0.191 4.451 4.640 0.004 0.000 0.220 241 D C 1.062 177.380 176.300 0.029 0.000 1.169 241 D CA 1.567 55.596 54.000 0.048 0.000 0.902 241 D CB -0.651 40.182 40.800 0.055 0.000 1.116 241 D HN 1.091 nan 8.370 nan 0.000 0.417 242 G N -2.373 106.443 108.800 0.027 0.000 2.153 242 G HA2 -0.303 3.660 3.960 0.004 0.000 0.252 242 G HA3 -0.303 3.660 3.960 0.004 0.000 0.252 242 G C 0.962 175.860 174.900 -0.004 0.000 0.994 242 G CA 1.003 46.110 45.100 0.012 0.000 0.698 242 G HN 0.895 nan 8.290 nan 0.000 0.521 243 V N -0.771 119.136 119.914 -0.011 0.000 3.279 243 V HA 0.353 4.475 4.120 0.004 0.000 0.213 243 V C 1.346 177.385 176.094 -0.092 0.000 1.335 243 V CA 0.331 62.606 62.300 -0.043 0.000 1.317 243 V CB 0.030 31.830 31.823 -0.038 0.000 1.209 243 V HN 0.215 nan 8.190 nan 0.000 0.525 244 L N 4.644 125.806 121.223 -0.103 0.000 2.342 244 L HA 0.326 4.669 4.340 0.004 0.000 0.285 244 L C -2.448 174.214 176.870 -0.348 0.000 1.095 244 L CA -1.117 53.564 54.840 -0.264 0.000 0.843 244 L CB 0.964 42.906 42.059 -0.195 0.000 1.201 244 L HN 0.228 nan 8.230 nan 0.000 0.445 245 P HA 0.459 nan 4.420 nan 0.000 0.290 245 P C -1.227 175.655 177.300 -0.698 0.000 1.275 245 P CA -0.412 62.474 63.100 -0.357 0.000 0.841 245 P CB 1.322 32.900 31.700 -0.204 0.000 1.042 246 F N -0.089 119.862 119.950 0.001 0.000 2.578 246 F HA 0.458 4.988 4.527 0.005 0.000 0.311 246 F C 0.435 176.252 175.800 0.028 0.000 1.094 246 F CA -0.568 57.446 58.000 0.023 0.000 0.923 246 F CB 2.577 41.605 39.000 0.046 0.000 1.230 246 F HN 0.175 nan 8.300 nan 0.000 0.450 247 E N 1.599 121.919 120.200 0.200 0.000 2.256 247 E HA 0.829 5.182 4.350 0.004 0.000 0.268 247 E C -1.278 175.402 176.600 0.133 0.000 0.877 247 E CA -0.995 55.484 56.400 0.132 0.000 0.757 247 E CB 2.517 32.262 29.700 0.074 0.000 1.183 247 E HN 0.718 nan 8.360 nan 0.000 0.418 248 A N 3.437 126.325 122.820 0.113 0.000 2.612 248 A HA 0.648 4.971 4.320 0.004 0.000 0.293 248 A C -2.839 174.793 177.584 0.080 0.000 1.075 248 A CA -1.361 50.736 52.037 0.099 0.000 0.680 248 A CB 1.466 20.536 19.000 0.117 0.000 1.279 248 A HN 0.357 nan 8.150 nan 0.000 0.411 249 P HA 0.348 nan 4.420 nan 0.000 0.274 249 P C -0.467 176.886 177.300 0.089 0.000 1.231 249 P CA -0.238 62.903 63.100 0.068 0.000 0.790 249 P CB 0.609 32.345 31.700 0.060 0.000 0.951 250 L N 2.803 124.083 121.223 0.094 0.000 2.410 250 L HA 0.301 4.644 4.340 0.004 0.000 0.273 250 L C 0.291 177.318 176.870 0.262 0.000 1.144 250 L CA 1.017 55.943 54.840 0.142 0.000 0.863 250 L CB -0.157 41.935 42.059 0.056 0.000 1.140 250 L HN 0.575 nan 8.230 nan 0.000 0.463 251 T N 1.762 116.475 114.554 0.263 0.000 2.906 251 T HA 0.554 4.907 4.350 0.004 0.000 0.295 251 T C -2.238 172.482 174.700 0.034 0.000 1.075 251 T CA -1.686 60.479 62.100 0.109 0.000 1.005 251 T CB 1.674 70.550 68.868 0.013 0.000 1.136 251 T HN 0.310 nan 8.240 nan 0.000 0.498 252 P HA 0.070 nan 4.420 nan 0.000 0.215 252 P C 0.606 177.752 177.300 -0.256 0.000 1.153 252 P CA 1.077 63.942 63.100 -0.392 0.000 0.853 252 P CB 0.161 31.559 31.700 -0.504 0.000 0.788 253 T N -3.945 110.415 114.554 -0.322 0.000 2.778 253 T HA 0.389 4.741 4.350 0.004 0.000 0.293 253 T C 0.228 174.610 174.700 -0.530 0.000 1.144 253 T CA -0.652 61.107 62.100 -0.568 0.000 1.010 253 T CB 0.137 68.770 68.868 -0.391 0.000 1.325 253 T HN -0.325 nan 8.240 nan 0.000 0.515 254 F N 1.292 121.048 119.950 -0.323 0.000 2.075 254 F HA 0.116 4.645 4.527 0.003 0.000 0.297 254 F C 2.824 178.536 175.800 -0.146 0.000 1.113 254 F CA 1.299 59.136 58.000 -0.273 0.000 1.218 254 F CB -1.174 37.651 39.000 -0.291 0.000 0.984 254 F HN 0.632 nan 8.300 nan 0.000 0.472 255 A N -0.062 122.800 122.820 0.070 0.000 2.186 255 A HA -0.182 4.141 4.320 0.004 0.000 0.219 255 A C 1.709 179.290 177.584 -0.004 0.000 1.159 255 A CA 1.775 53.827 52.037 0.025 0.000 0.680 255 A CB -0.895 18.111 19.000 0.009 0.000 0.787 255 A HN 0.346 nan 8.150 nan 0.000 0.467 256 D N 0.134 120.515 120.400 -0.032 0.000 2.310 256 D HA -0.007 4.636 4.640 0.004 0.000 0.212 256 D C 1.983 178.284 176.300 0.001 0.000 0.965 256 D CA 1.114 55.095 54.000 -0.032 0.000 0.879 256 D CB -0.231 40.532 40.800 -0.061 0.000 0.921 256 D HN 0.495 nan 8.370 nan 0.000 0.510 257 A N 0.246 123.078 122.820 0.020 0.000 2.121 257 A HA 0.267 4.589 4.320 0.004 0.000 0.218 257 A C 1.693 179.297 177.584 0.033 0.000 1.154 257 A CA 1.658 53.720 52.037 0.040 0.000 0.679 257 A CB -0.309 18.728 19.000 0.061 0.000 0.795 257 A HN 0.339 nan 8.150 nan 0.000 0.458 258 G N -0.460 108.353 108.800 0.022 0.000 2.742 258 G HA2 -0.260 3.703 3.960 0.004 0.000 0.255 258 G HA3 -0.260 3.703 3.960 0.004 0.000 0.255 258 G C -0.157 174.754 174.900 0.019 0.000 1.322 258 G CA -0.022 45.089 45.100 0.018 0.000 0.967 258 G HN 0.660 nan 8.290 nan 0.000 0.556 259 E N 0.909 121.122 120.200 0.022 0.000 2.437 259 E HA 0.359 4.712 4.350 0.004 0.000 0.263 259 E C 0.597 177.208 176.600 0.020 0.000 1.030 259 E CA -0.039 56.373 56.400 0.019 0.000 0.934 259 E CB 0.755 30.469 29.700 0.022 0.000 0.943 259 E HN 0.470 nan 8.360 nan 0.000 0.444 260 I N 2.280 122.857 120.570 0.012 0.000 2.826 260 I HA -0.131 4.042 4.170 0.004 0.000 0.295 260 I C 1.535 177.659 176.117 0.012 0.000 1.213 260 I CA 1.472 62.775 61.300 0.005 0.000 1.436 260 I CB -0.082 37.916 38.000 -0.003 0.000 1.348 260 I HN 0.953 nan 8.210 nan 0.000 0.570 261 G N 3.941 112.748 108.800 0.011 0.000 2.213 261 G HA2 -0.251 3.712 3.960 0.004 0.000 0.236 261 G HA3 -0.251 3.712 3.960 0.004 0.000 0.236 261 G C 0.272 175.202 174.900 0.050 0.000 0.991 261 G CA -0.407 44.706 45.100 0.022 0.000 0.629 261 G HN 0.568 nan 8.290 nan 0.000 0.517 262 N N 0.949 119.682 118.700 0.054 0.000 2.453 262 N HA 0.395 5.138 4.740 0.004 0.000 0.253 262 N C 0.763 176.329 175.510 0.093 0.000 1.252 262 N CA -0.277 52.818 53.050 0.076 0.000 0.917 262 N CB 0.405 38.931 38.487 0.063 0.000 1.117 262 N HN 0.182 nan 8.380 nan 0.000 0.442 263 I N 1.155 121.799 120.570 0.123 0.000 2.533 263 I HA 0.142 4.315 4.170 0.004 0.000 0.284 263 I C 0.558 176.751 176.117 0.126 0.000 1.109 263 I CA -0.517 60.864 61.300 0.136 0.000 1.412 263 I CB -0.568 37.549 38.000 0.194 0.000 1.396 263 I HN 0.386 nan 8.210 nan 0.000 0.543 264 A N 8.306 131.213 122.820 0.145 0.000 2.303 264 A HA 0.765 5.088 4.320 0.004 0.000 0.320 264 A C -0.361 177.387 177.584 0.273 0.000 1.192 264 A CA -0.532 51.608 52.037 0.173 0.000 0.821 264 A CB 0.722 19.802 19.000 0.132 0.000 1.188 264 A HN 0.640 nan 8.150 nan 0.000 0.492 265 I N 3.325 124.033 120.570 0.230 0.000 2.378 265 I HA 0.572 4.745 4.170 0.004 0.000 0.291 265 I C -0.465 175.799 176.117 0.245 0.000 0.992 265 I CA -0.521 60.900 61.300 0.201 0.000 1.154 265 I CB 1.185 39.245 38.000 0.100 0.000 1.315 265 I HN 0.848 nan 8.210 nan 0.000 0.448 266 Y N 4.303 124.605 120.300 0.004 0.000 2.764 266 Y HA 0.702 5.255 4.550 0.005 0.000 0.331 266 Y C -1.863 174.013 175.900 -0.040 0.000 1.280 266 Y CA -1.488 56.608 58.100 -0.006 0.000 1.065 266 Y CB 1.078 39.466 38.460 -0.120 0.000 1.319 266 Y HN 0.187 nan 8.280 nan 0.000 0.453 267 L N 3.447 124.670 121.223 -0.001 0.000 2.282 267 L HA 0.392 4.734 4.340 0.004 0.000 0.288 267 L C -0.539 176.265 176.870 -0.110 0.000 1.033 267 L CA -0.934 53.791 54.840 -0.192 0.000 0.807 267 L CB 1.192 43.158 42.059 -0.155 0.000 1.209 267 L HN 0.790 nan 8.230 nan 0.000 0.423 268 N N 0.554 119.052 118.700 -0.336 0.000 2.354 268 N HA -0.038 4.705 4.740 0.004 0.000 0.246 268 N C 0.868 176.283 175.510 -0.158 0.000 1.285 268 N CA -0.188 52.723 53.050 -0.233 0.000 0.925 268 N CB 0.404 38.374 38.487 -0.862 0.000 1.174 268 N HN 0.566 nan 8.380 nan 0.000 0.478 269 S N -1.286 114.371 115.700 -0.072 0.000 2.595 269 S HA -0.022 4.451 4.470 0.004 0.000 0.235 269 S C 0.808 175.402 174.600 -0.010 0.000 0.974 269 S CA 0.089 58.293 58.200 0.007 0.000 0.942 269 S CB -0.376 62.884 63.200 0.100 0.000 0.766 269 S HN 0.573 nan 8.310 nan 0.000 0.536 270 R N 0.059 120.484 120.500 -0.127 0.000 2.404 270 R HA 0.324 4.667 4.340 0.004 0.000 0.237 270 R C 1.475 177.785 176.300 0.017 0.000 0.907 270 R CA 0.577 56.661 56.100 -0.026 0.000 1.063 270 R CB -0.160 30.083 30.300 -0.094 0.000 1.134 270 R HN 0.567 nan 8.270 nan 0.000 0.529 271 G N 0.922 109.641 108.800 -0.134 0.000 2.144 271 G HA2 -0.271 3.692 3.960 0.004 0.000 0.218 271 G HA3 -0.271 3.692 3.960 0.004 0.000 0.218 271 G C -0.379 174.146 174.900 -0.625 0.000 0.988 271 G CA -0.230 44.667 45.100 -0.338 0.000 0.659 271 G HN 0.273 nan 8.290 nan 0.000 0.522 272 Y N -0.982 119.080 120.300 -0.398 0.000 2.457 272 Y HA 0.651 5.204 4.550 0.004 0.000 0.333 272 Y C 0.704 176.375 175.900 -0.383 0.000 1.119 272 Y CA -1.178 56.717 58.100 -0.341 0.000 1.143 272 Y CB 1.423 39.755 38.460 -0.213 0.000 1.230 272 Y HN 0.184 nan 8.280 nan 0.000 0.469 273 L N 2.477 123.618 121.223 -0.136 0.000 2.559 273 L HA 0.143 4.486 4.340 0.004 0.000 0.274 273 L C -0.446 176.292 176.870 -0.221 0.000 1.205 273 L CA 1.049 55.774 54.840 -0.192 0.000 0.907 273 L CB -0.329 41.666 42.059 -0.106 0.000 1.153 273 L HN 0.606 nan 8.230 nan 0.000 0.490 274 S N 5.432 120.873 115.700 -0.431 0.000 2.627 274 S HA 0.712 5.185 4.470 0.004 0.000 0.283 274 S C -0.959 173.432 174.600 -0.349 0.000 1.127 274 S CA -0.633 57.311 58.200 -0.427 0.000 0.863 274 S CB 1.862 64.605 63.200 -0.762 0.000 1.121 274 S HN 0.684 nan 8.310 nan 0.000 0.479 275 I N 0.718 121.271 120.570 -0.027 0.000 2.686 275 I HA 0.823 4.996 4.170 0.004 0.000 0.295 275 I C -1.289 174.975 176.117 0.244 0.000 1.114 275 I CA -0.530 60.830 61.300 0.099 0.000 1.038 275 I CB 1.655 39.593 38.000 -0.103 0.000 1.238 275 I HN 0.876 nan 8.210 nan 0.000 0.420 276 A N 6.503 129.497 122.820 0.289 0.000 2.602 276 A HA 0.751 5.074 4.320 0.004 0.000 0.290 276 A C -1.385 176.264 177.584 0.107 0.000 1.114 276 A CA -0.805 51.368 52.037 0.226 0.000 0.683 276 A CB 1.754 21.011 19.000 0.427 0.000 1.281 276 A HN 0.725 nan 8.150 nan 0.000 0.416 277 R N 0.572 121.092 120.500 0.034 0.000 2.486 277 R HA 0.348 4.690 4.340 0.004 0.000 0.286 277 R C -0.523 175.775 176.300 -0.003 0.000 0.999 277 R CA -0.851 55.267 56.100 0.029 0.000 0.993 277 R CB 0.939 31.241 30.300 0.003 0.000 1.084 277 R HN 0.726 nan 8.270 nan 0.000 0.487 278 N N 1.386 120.099 118.700 0.022 0.000 2.431 278 N HA 0.028 4.771 4.740 0.004 0.000 0.265 278 N C -0.063 175.408 175.510 -0.064 0.000 1.184 278 N CA 0.787 53.837 53.050 -0.000 0.000 0.943 278 N CB 0.616 39.126 38.487 0.038 0.000 1.080 278 N HN 0.751 nan 8.380 nan 0.000 0.477 279 A N 1.753 124.476 122.820 -0.161 0.000 2.748 279 A HA 0.037 4.359 4.320 0.004 0.000 0.297 279 A C 0.212 177.743 177.584 -0.087 0.000 1.508 279 A CA 1.336 53.285 52.037 -0.146 0.000 0.799 279 A CB -2.000 16.948 19.000 -0.087 0.000 1.011 279 A HN 1.233 nan 8.150 nan 0.000 0.500 280 A N -1.050 121.715 122.820 -0.092 0.000 2.594 280 A HA 0.846 5.168 4.320 0.004 0.000 0.291 280 A C 0.035 177.574 177.584 -0.075 0.000 1.105 280 A CA 0.460 52.463 52.037 -0.056 0.000 0.694 280 A CB 0.763 19.741 19.000 -0.036 0.000 1.291 280 A HN 1.694 nan 8.150 nan 0.000 0.410 281 S N 0.088 115.750 115.700 -0.063 0.000 2.489 281 S HA 0.375 4.847 4.470 0.004 0.000 0.277 281 S C 0.735 175.226 174.600 -0.182 0.000 1.230 281 S CA -0.477 57.640 58.200 -0.138 0.000 1.053 281 S CB 0.426 63.576 63.200 -0.084 0.000 0.955 281 S HN 1.136 nan 8.310 nan 0.000 0.488 282 L N 6.525 127.627 121.223 -0.202 0.000 2.102 282 L HA 0.346 4.688 4.340 0.004 0.000 0.202 282 L C 2.342 179.125 176.870 -0.146 0.000 1.076 282 L CA 2.193 56.952 54.840 -0.135 0.000 0.761 282 L CB -1.132 40.870 42.059 -0.095 0.000 0.921 282 L HN 0.796 nan 8.230 nan 0.000 0.444 283 A N -1.364 121.279 122.820 -0.294 0.000 1.929 283 A HA -0.157 4.165 4.320 0.004 0.000 0.216 283 A C 2.022 179.543 177.584 -0.105 0.000 1.176 283 A CA 1.501 53.416 52.037 -0.202 0.000 0.628 283 A CB -0.831 17.977 19.000 -0.320 0.000 0.816 283 A HN 0.534 nan 8.150 nan 0.000 0.444 284 Y N -0.049 120.202 120.300 -0.082 0.000 2.184 284 Y HA 0.011 4.563 4.550 0.004 0.000 0.290 284 Y C -0.222 175.543 175.900 -0.224 0.000 1.129 284 Y CA 0.830 58.825 58.100 -0.175 0.000 1.144 284 Y CB -2.066 36.304 38.460 -0.151 0.000 0.995 284 Y HN 0.269 nan 8.280 nan 0.000 0.513 285 P HA -0.145 nan 4.420 nan 0.000 0.220 285 P C 0.656 177.984 177.300 0.046 0.000 1.148 285 P CA 1.636 64.675 63.100 -0.102 0.000 0.803 285 P CB -0.137 31.361 31.700 -0.336 0.000 0.782 286 Y N -2.705 117.704 120.300 0.182 0.000 2.458 286 Y HA 0.158 4.711 4.550 0.004 0.000 0.256 286 Y C 0.760 176.837 175.900 0.294 0.000 1.159 286 Y CA -0.746 57.491 58.100 0.227 0.000 1.261 286 Y CB -1.221 37.359 38.460 0.199 0.000 1.119 286 Y HN 0.142 nan 8.280 nan 0.000 0.524 287 H N -0.381 118.828 119.070 0.231 0.000 2.713 287 H HA -0.170 4.389 4.556 0.005 0.000 0.311 287 H C -0.102 175.325 175.328 0.164 0.000 1.175 287 H CA 0.360 56.516 56.048 0.179 0.000 1.143 287 H CB -1.623 28.220 29.762 0.136 0.000 1.434 287 H HN 0.230 nan 8.280 nan 0.000 0.418 288 L N 1.094 122.456 121.223 0.232 0.000 2.426 288 L HA 0.193 4.535 4.340 0.004 0.000 0.271 288 L C 0.825 177.764 176.870 0.115 0.000 1.169 288 L CA 0.607 55.544 54.840 0.162 0.000 0.836 288 L CB 0.576 42.716 42.059 0.134 0.000 1.112 288 L HN 0.046 nan 8.230 nan 0.000 0.465 289 K N 2.284 122.738 120.400 0.091 0.000 2.469 289 K HA 0.257 4.579 4.320 0.004 0.000 0.254 289 K C -0.845 175.777 176.600 0.037 0.000 0.939 289 K CA -0.898 55.432 56.287 0.071 0.000 0.812 289 K CB 2.243 34.793 32.500 0.083 0.000 1.301 289 K HN 0.542 nan 8.250 nan 0.000 0.433 290 E N 0.173 120.383 120.200 0.016 0.000 2.568 290 E HA -0.013 4.339 4.350 0.004 0.000 0.262 290 E C 0.635 177.240 176.600 0.010 0.000 0.961 290 E CA 1.629 58.029 56.400 -0.001 0.000 0.945 290 E CB 0.050 29.742 29.700 -0.012 0.000 0.924 290 E HN 0.769 nan 8.360 nan 0.000 0.467 291 G N 3.653 112.455 108.800 0.004 0.000 2.234 291 G HA2 -0.294 3.668 3.960 0.004 0.000 0.235 291 G HA3 -0.294 3.668 3.960 0.004 0.000 0.235 291 G C 0.348 175.259 174.900 0.018 0.000 0.997 291 G CA 0.160 45.264 45.100 0.007 0.000 0.623 291 G HN 0.546 nan 8.290 nan 0.000 0.514 292 M N 2.561 122.178 119.600 0.029 0.000 2.249 292 M HA 0.377 4.859 4.480 0.004 0.000 0.340 292 M C 1.458 177.778 176.300 0.035 0.000 1.166 292 M CA 0.554 55.877 55.300 0.038 0.000 1.115 292 M CB 0.773 33.405 32.600 0.054 0.000 1.606 292 M HN 0.602 nan 8.290 nan 0.000 0.448 293 S N 2.184 117.905 115.700 0.034 0.000 2.573 293 S HA 0.560 5.033 4.470 0.004 0.000 0.277 293 S C -0.296 174.330 174.600 0.043 0.000 1.346 293 S CA -0.808 57.411 58.200 0.033 0.000 1.034 293 S CB 0.827 64.044 63.200 0.028 0.000 0.879 293 S HN 0.780 nan 8.310 nan 0.000 0.528 294 A N 2.212 125.057 122.820 0.041 0.000 2.375 294 A HA 0.691 5.014 4.320 0.004 0.000 0.295 294 A C -0.275 177.334 177.584 0.042 0.000 1.066 294 A CA -0.863 51.204 52.037 0.049 0.000 0.722 294 A CB 1.150 20.177 19.000 0.045 0.000 1.206 294 A HN 0.912 nan 8.150 nan 0.000 0.435 295 R N 2.536 123.064 120.500 0.047 0.000 2.437 295 R HA 0.696 5.038 4.340 0.004 0.000 0.310 295 R C -1.931 174.393 176.300 0.040 0.000 0.955 295 R CA -0.312 55.809 56.100 0.036 0.000 0.851 295 R CB 1.774 32.092 30.300 0.030 0.000 1.161 295 R HN 0.569 nan 8.270 nan 0.000 0.446 296 V N 4.235 124.166 119.914 0.028 0.000 2.769 296 V HA 0.557 4.679 4.120 0.004 0.000 0.312 296 V C -1.276 174.827 176.094 0.015 0.000 1.061 296 V CA -0.315 61.999 62.300 0.025 0.000 0.931 296 V CB 2.053 33.884 31.823 0.013 0.000 1.010 296 V HN 0.999 nan 8.190 nan 0.000 0.433 297 E N 4.549 124.758 120.200 0.015 0.000 2.375 297 E HA 0.725 5.078 4.350 0.004 0.000 0.280 297 E C -0.810 175.795 176.600 0.009 0.000 0.972 297 E CA -0.805 55.600 56.400 0.008 0.000 0.782 297 E CB 1.920 31.626 29.700 0.009 0.000 1.229 297 E HN 0.832 nan 8.360 nan 0.000 0.439 298 A N 0.000 122.821 122.820 0.002 0.000 2.254 298 A HA 0.000 4.323 4.320 0.004 0.000 0.244 298 A CA 0.000 52.039 52.037 0.003 0.000 0.836 298 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486