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 2c4u_1_B 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 0.000 176.299 176.300 -0.001 0.000 0.893 8 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 8 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 9 P HA 0.468 nan 4.420 nan 0.000 0.284 9 P C -0.434 176.849 177.300 -0.028 0.000 1.253 9 P CA -0.333 62.752 63.100 -0.025 0.000 0.800 9 P CB 1.407 33.085 31.700 -0.037 0.000 0.961 10 I N 2.558 123.102 120.570 -0.044 0.000 2.498 10 I HA 0.389 4.560 4.170 0.000 0.000 0.290 10 I C -0.102 175.930 176.117 -0.142 0.000 1.032 10 I CA -0.861 60.412 61.300 -0.044 0.000 1.073 10 I CB 1.953 39.981 38.000 0.047 0.000 1.251 10 I HN 0.171 nan 8.210 nan 0.000 0.426 11 I N 5.428 125.911 120.570 -0.146 0.000 2.362 11 I HA 0.566 4.736 4.170 0.000 0.000 0.289 11 I C 0.118 176.151 176.117 -0.140 0.000 0.994 11 I CA -0.479 60.697 61.300 -0.206 0.000 1.158 11 I CB 1.779 39.648 38.000 -0.218 0.000 1.315 11 I HN 0.573 nan 8.210 nan 0.000 0.451 12 A N 6.773 129.441 122.820 -0.254 0.000 2.276 12 A HA 0.684 5.005 4.320 0.000 0.000 0.316 12 A C -1.123 176.545 177.584 0.139 0.000 1.229 12 A CA -0.263 51.720 52.037 -0.090 0.000 0.851 12 A CB 0.610 19.379 19.000 -0.386 0.000 1.165 12 A HN 0.525 nan 8.150 nan 0.000 0.513 13 F N 4.054 124.018 119.950 0.024 0.000 2.477 13 F HA 0.661 5.189 4.527 0.001 0.000 0.335 13 F C -0.631 175.171 175.800 0.003 0.000 1.130 13 F CA -1.683 56.357 58.000 0.066 0.000 0.948 13 F CB 1.809 40.885 39.000 0.126 0.000 1.154 13 F HN 0.502 nan 8.300 nan 0.000 0.439 14 M N 6.272 125.922 119.600 0.083 0.000 2.327 14 M HA 0.535 5.015 4.480 0.000 0.000 0.298 14 M C -1.386 174.835 176.300 -0.131 0.000 1.065 14 M CA -0.005 55.188 55.300 -0.179 0.000 0.916 14 M CB 1.732 34.357 32.600 0.043 0.000 1.630 14 M HN 0.792 nan 8.290 nan 0.000 0.442 15 S N 2.376 117.943 115.700 -0.222 0.000 2.656 15 S HA 0.559 5.029 4.470 0.000 0.000 0.273 15 S C -0.561 174.060 174.600 0.035 0.000 1.168 15 S CA -0.542 57.661 58.200 0.006 0.000 0.817 15 S CB 1.657 64.875 63.200 0.030 0.000 1.146 15 S HN 0.690 nan 8.310 nan 0.000 0.475 16 D N 0.209 120.646 120.400 0.062 0.000 2.427 16 D HA 0.178 4.819 4.640 0.000 0.000 0.224 16 D C 1.209 177.505 176.300 -0.006 0.000 1.157 16 D CA -0.289 53.710 54.000 -0.001 0.000 0.828 16 D CB -0.504 40.254 40.800 -0.070 0.000 0.974 16 D HN 0.482 nan 8.370 nan 0.000 0.498 17 L N 0.149 121.401 121.223 0.049 0.000 2.362 17 L HA 0.156 4.496 4.340 0.000 0.000 0.219 17 L C 1.348 178.199 176.870 -0.031 0.000 1.134 17 L CA 0.760 55.613 54.840 0.022 0.000 0.807 17 L CB -0.795 41.306 42.059 0.070 0.000 0.927 17 L HN 0.377 nan 8.230 nan 0.000 0.447 18 G N -0.136 108.651 108.800 -0.022 0.000 2.746 18 G HA2 -0.245 3.715 3.960 0.000 0.000 0.685 18 G HA3 -0.245 3.715 3.960 0.000 0.000 0.685 18 G C 0.320 175.191 174.900 -0.048 0.000 1.350 18 G CA -0.167 44.910 45.100 -0.038 0.000 0.837 18 G HN 0.199 nan 8.290 nan 0.000 0.564 19 T N -3.502 111.026 114.554 -0.043 0.000 3.129 19 T HA 0.397 4.747 4.350 0.000 0.000 0.267 19 T C 1.648 176.321 174.700 -0.045 0.000 1.018 19 T CA 1.396 63.467 62.100 -0.049 0.000 0.903 19 T CB 0.158 69.009 68.868 -0.029 0.000 1.067 19 T HN 1.859 nan 8.240 nan 0.000 0.549 20 T N -0.607 113.921 114.554 -0.044 0.000 3.134 20 T HA 0.383 4.733 4.350 0.000 0.000 0.260 20 T C -0.041 174.641 174.700 -0.031 0.000 1.027 20 T CA -0.084 61.994 62.100 -0.037 0.000 0.913 20 T CB -0.202 68.643 68.868 -0.039 0.000 1.046 20 T HN 0.615 nan 8.240 nan 0.000 0.553 21 D N -0.155 120.227 120.400 -0.030 0.000 3.057 21 D HA 0.196 4.836 4.640 0.000 0.000 0.328 21 D C -0.188 176.109 176.300 -0.005 0.000 1.317 21 D CA -0.398 53.591 54.000 -0.019 0.000 0.973 21 D CB -0.030 40.755 40.800 -0.026 0.000 1.424 21 D HN 0.006 nan 8.370 nan 0.000 0.569 22 D N -0.813 119.596 120.400 0.015 0.000 2.339 22 D HA 0.055 4.695 4.640 0.000 0.000 0.217 22 D C 0.846 177.201 176.300 0.092 0.000 1.050 22 D CA 0.014 54.040 54.000 0.044 0.000 0.856 22 D CB -0.023 40.806 40.800 0.049 0.000 0.922 22 D HN 0.182 nan 8.370 nan 0.000 0.518 23 S N 0.456 116.214 115.700 0.096 0.000 2.359 23 S HA -0.148 4.322 4.470 0.000 0.000 0.223 23 S C 2.208 176.978 174.600 0.282 0.000 1.039 23 S CA 1.283 59.622 58.200 0.231 0.000 1.042 23 S CB -0.402 62.861 63.200 0.105 0.000 0.915 23 S HN 0.212 nan 8.310 nan 0.000 0.439 24 V N 2.090 122.070 119.914 0.111 0.000 2.343 24 V HA -0.185 3.935 4.120 0.000 0.000 0.247 24 V C 2.672 178.848 176.094 0.136 0.000 1.051 24 V CA 1.592 63.936 62.300 0.073 0.000 1.036 24 V CB -1.317 30.330 31.823 -0.294 0.000 0.654 24 V HN 0.553 nan 8.190 nan 0.000 0.451 25 A N -0.751 122.122 122.820 0.089 0.000 1.940 25 A HA -0.321 3.999 4.320 0.000 0.000 0.219 25 A C 2.184 179.831 177.584 0.105 0.000 1.176 25 A CA 2.124 54.220 52.037 0.097 0.000 0.631 25 A CB -0.491 18.550 19.000 0.068 0.000 0.814 25 A HN 0.645 nan 8.150 nan 0.000 0.446 26 Q N -0.996 118.874 119.800 0.118 0.000 2.050 26 Q HA -0.199 4.142 4.340 0.000 0.000 0.202 26 Q C 2.366 178.378 176.000 0.021 0.000 0.980 26 Q CA 1.795 57.649 55.803 0.085 0.000 0.840 26 Q CB -0.473 28.348 28.738 0.139 0.000 0.898 26 Q HN 0.788 nan 8.270 nan 0.000 0.424 27 C N 0.701 120.021 119.300 0.034 0.000 2.429 27 C HA -0.115 4.345 4.460 0.000 0.000 0.277 27 C C 2.410 177.358 174.990 -0.071 0.000 1.262 27 C CA 0.696 59.682 59.018 -0.053 0.000 1.733 27 C CB -0.672 27.099 27.740 0.052 0.000 2.010 27 C HN 0.449 nan 8.230 nan 0.000 0.483 28 K N 0.754 121.182 120.400 0.046 0.000 2.097 28 K HA -0.035 4.285 4.320 0.000 0.000 0.205 28 K C 2.246 178.897 176.600 0.084 0.000 1.050 28 K CA 1.518 57.826 56.287 0.036 0.000 0.938 28 K CB -0.472 32.139 32.500 0.186 0.000 0.718 28 K HN 0.578 nan 8.250 nan 0.000 0.442 29 G N 1.094 109.962 108.800 0.112 0.000 2.422 29 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 29 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 29 G C 1.449 176.384 174.900 0.059 0.000 1.146 29 G CA 0.563 45.742 45.100 0.130 0.000 0.769 29 G HN 0.085 nan 8.290 nan 0.000 0.547 30 L N -0.227 120.982 121.223 -0.023 0.000 2.027 30 L HA -0.040 4.300 4.340 0.000 0.000 0.206 30 L C 3.107 179.900 176.870 -0.128 0.000 1.074 30 L CA 1.020 55.814 54.840 -0.076 0.000 0.745 30 L CB -0.355 41.637 42.059 -0.112 0.000 0.898 30 L HN 0.209 nan 8.230 nan 0.000 0.433 31 M N -1.430 118.051 119.600 -0.198 0.000 2.108 31 M HA -0.283 4.197 4.480 0.000 0.000 0.257 31 M C 2.256 178.375 176.300 -0.302 0.000 1.071 31 M CA 2.077 57.189 55.300 -0.313 0.000 1.093 31 M CB -0.544 31.786 32.600 -0.449 0.000 1.345 31 M HN 0.162 nan 8.290 nan 0.000 0.403 32 Y N -0.479 119.769 120.300 -0.086 0.000 2.395 32 Y HA -0.061 4.489 4.550 0.000 0.000 0.293 32 Y C 2.719 178.575 175.900 -0.073 0.000 1.123 32 Y CA 1.016 59.076 58.100 -0.067 0.000 1.227 32 Y CB -0.553 37.883 38.460 -0.041 0.000 1.012 32 Y HN 0.202 nan 8.280 nan 0.000 0.552 33 S N 0.106 115.833 115.700 0.045 0.000 2.368 33 S HA -0.149 4.321 4.470 0.000 0.000 0.224 33 S C 2.012 176.576 174.600 -0.061 0.000 1.029 33 S CA 1.453 59.651 58.200 -0.004 0.000 0.988 33 S CB -0.407 62.780 63.200 -0.021 0.000 0.838 33 S HN 0.353 nan 8.310 nan 0.000 0.462 34 I N -0.178 120.310 120.570 -0.137 0.000 2.333 34 I HA -0.030 4.140 4.170 0.000 0.000 0.246 34 I C 1.024 177.025 176.117 -0.193 0.000 1.106 34 I CA 0.654 61.806 61.300 -0.245 0.000 1.411 34 I CB 0.098 37.828 38.000 -0.450 0.000 1.082 34 I HN 0.273 nan 8.210 nan 0.000 0.420 35 C N 2.104 121.313 119.300 -0.150 0.000 2.816 35 C HA 0.385 4.845 4.460 0.000 0.000 0.255 35 C C -1.309 173.669 174.990 -0.020 0.000 1.141 35 C CA -1.677 57.279 59.018 -0.102 0.000 1.554 35 C CB -0.321 27.334 27.740 -0.142 0.000 1.778 35 C HN 0.134 nan 8.230 nan 0.000 0.429 36 P HA -0.095 nan 4.420 nan 0.000 0.217 36 P C 0.842 178.206 177.300 0.107 0.000 1.148 36 P CA 1.576 64.722 63.100 0.078 0.000 0.828 36 P CB 0.168 31.889 31.700 0.034 0.000 0.783 37 D N -1.289 119.146 120.400 0.059 0.000 2.340 37 D HA 0.028 4.668 4.640 0.000 0.000 0.220 37 D C 0.524 176.867 176.300 0.072 0.000 1.039 37 D CA 0.113 54.148 54.000 0.057 0.000 0.866 37 D CB -0.039 40.775 40.800 0.024 0.000 0.913 37 D HN 0.031 nan 8.370 nan 0.000 0.523 38 V N 0.924 120.881 119.914 0.072 0.000 2.924 38 V HA 0.112 4.232 4.120 0.000 0.000 0.305 38 V C 0.054 176.205 176.094 0.094 0.000 1.073 38 V CA 0.269 62.573 62.300 0.007 0.000 1.098 38 V CB 1.517 33.254 31.823 -0.144 0.000 1.000 38 V HN 0.011 nan 8.190 nan 0.000 0.484 39 T N 5.723 120.306 114.554 0.049 0.000 2.770 39 T HA 0.486 4.836 4.350 0.000 0.000 0.283 39 T C -0.534 174.186 174.700 0.035 0.000 0.988 39 T CA -0.325 61.837 62.100 0.104 0.000 0.957 39 T CB 1.277 70.206 68.868 0.102 0.000 0.930 39 T HN 0.482 nan 8.240 nan 0.000 0.443 40 V N 4.299 124.246 119.914 0.056 0.000 2.383 40 V HA 0.398 4.518 4.120 0.000 0.000 0.275 40 V C -0.029 176.161 176.094 0.160 0.000 1.036 40 V CA -0.703 61.621 62.300 0.040 0.000 0.889 40 V CB 1.305 33.113 31.823 -0.026 0.000 0.985 40 V HN 0.708 nan 8.190 nan 0.000 0.459 41 V N 4.092 124.115 119.914 0.183 0.000 2.384 41 V HA 0.374 4.494 4.120 0.000 0.000 0.287 41 V C -0.207 176.038 176.094 0.252 0.000 1.020 41 V CA -0.815 61.628 62.300 0.237 0.000 0.850 41 V CB 1.641 33.671 31.823 0.345 0.000 0.987 41 V HN 0.774 nan 8.190 nan 0.000 0.436 42 D N 3.322 123.861 120.400 0.232 0.000 2.351 42 D HA 0.267 4.907 4.640 0.000 0.000 0.251 42 D C 0.694 177.050 176.300 0.093 0.000 1.137 42 D CA 0.048 54.164 54.000 0.193 0.000 0.879 42 D CB 2.514 43.449 40.800 0.225 0.000 1.181 42 D HN 0.238 nan 8.370 nan 0.000 0.448 43 V N 1.825 121.723 119.914 -0.028 0.000 2.450 43 V HA 0.036 4.156 4.120 0.000 0.000 0.222 43 V C 0.911 176.892 176.094 -0.187 0.000 1.102 43 V CA 0.709 62.988 62.300 -0.035 0.000 1.102 43 V CB -0.063 31.768 31.823 0.013 0.000 0.715 43 V HN 0.852 nan 8.190 nan 0.000 0.491 44 C N -1.613 117.465 119.300 -0.371 0.000 3.291 44 C HA 0.657 5.117 4.460 0.000 0.000 0.316 44 C C 0.200 174.794 174.990 -0.660 0.000 1.391 44 C CA -0.551 58.211 59.018 -0.426 0.000 1.394 44 C CB 1.185 28.691 27.740 -0.391 0.000 1.744 44 C HN 0.647 nan 8.230 nan 0.000 0.461 45 H N -0.037 118.943 119.070 -0.149 0.000 3.182 45 H HA 0.180 4.736 4.556 0.000 0.000 0.254 45 H C 1.141 176.404 175.328 -0.109 0.000 1.197 45 H CA 0.875 56.835 56.048 -0.147 0.000 1.061 45 H CB 0.565 30.224 29.762 -0.172 0.000 1.722 45 H HN 0.840 nan 8.280 nan 0.000 0.662 46 S N 0.456 116.134 115.700 -0.038 0.000 2.575 46 S HA 0.120 4.590 4.470 0.000 0.000 0.237 46 S C 0.927 175.513 174.600 -0.022 0.000 0.975 46 S CA -0.676 57.498 58.200 -0.044 0.000 0.960 46 S CB -0.348 62.809 63.200 -0.072 0.000 0.822 46 S HN 0.276 nan 8.310 nan 0.000 0.472 47 M N 0.774 120.393 119.600 0.032 0.000 2.219 47 M HA 0.298 4.778 4.480 0.000 0.000 0.307 47 M C -0.270 176.019 176.300 -0.018 0.000 1.116 47 M CA 0.155 55.522 55.300 0.112 0.000 1.181 47 M CB -0.618 32.099 32.600 0.196 0.000 1.410 47 M HN -0.084 nan 8.290 nan 0.000 0.454 48 T N 2.570 117.108 114.554 -0.027 0.000 2.799 48 T HA 0.281 4.631 4.350 0.000 0.000 0.296 48 T C -2.286 172.286 174.700 -0.214 0.000 0.947 48 T CA -0.656 61.380 62.100 -0.107 0.000 1.141 48 T CB -0.202 68.633 68.868 -0.054 0.000 0.891 48 T HN 0.495 nan 8.240 nan 0.000 0.533 49 P HA -0.050 nan 4.420 nan 0.000 0.266 49 P C 0.283 177.158 177.300 -0.709 0.000 1.195 49 P CA 0.028 62.607 63.100 -0.869 0.000 0.768 49 P CB 0.168 30.902 31.700 -1.610 0.000 0.838 50 W N -0.204 121.115 121.300 0.032 0.000 3.834 50 W HA -0.181 4.479 4.660 -0.000 0.000 0.320 50 W C -0.289 176.226 176.519 -0.008 0.000 1.201 50 W CA 0.279 57.636 57.345 0.020 0.000 0.701 50 W CB -2.350 27.120 29.460 0.018 0.000 2.264 50 W HN 0.379 nan 8.180 nan 0.000 1.413 51 D N 1.395 121.833 120.400 0.062 0.000 2.505 51 D HA 0.325 4.965 4.640 0.000 0.000 0.242 51 D C 1.360 177.629 176.300 -0.052 0.000 1.136 51 D CA 0.402 54.400 54.000 -0.003 0.000 0.954 51 D CB 0.610 41.386 40.800 -0.038 0.000 1.002 51 D HN -0.042 nan 8.370 nan 0.000 0.512 52 V N 1.624 121.513 119.914 -0.041 0.000 2.490 52 V HA -0.181 3.939 4.120 0.000 0.000 0.250 52 V C 1.631 177.636 176.094 -0.148 0.000 1.061 52 V CA 1.348 63.635 62.300 -0.022 0.000 1.064 52 V CB -0.449 31.431 31.823 0.096 0.000 0.670 52 V HN 0.169 nan 8.190 nan 0.000 0.461 53 E N 0.735 120.679 120.200 -0.426 0.000 2.118 53 E HA -0.195 4.155 4.350 0.000 0.000 0.195 53 E C 2.249 178.665 176.600 -0.306 0.000 0.992 53 E CA 1.743 57.774 56.400 -0.616 0.000 0.804 53 E CB -0.273 29.014 29.700 -0.687 0.000 0.741 53 E HN 0.869 nan 8.360 nan 0.000 0.458 54 E N -0.181 119.861 120.200 -0.264 0.000 2.076 54 E HA -0.086 4.265 4.350 0.000 0.000 0.190 54 E C 2.166 178.456 176.600 -0.516 0.000 0.979 54 E CA 0.946 57.140 56.400 -0.343 0.000 0.807 54 E CB -0.177 29.381 29.700 -0.236 0.000 0.761 54 E HN 0.300 nan 8.360 nan 0.000 0.454 55 G N 0.880 109.527 108.800 -0.254 0.000 2.432 55 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 55 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 55 G C 1.641 176.495 174.900 -0.077 0.000 1.135 55 G CA 0.877 45.908 45.100 -0.116 0.000 0.767 55 G HN 0.391 nan 8.290 nan 0.000 0.550 56 A N 0.828 123.625 122.820 -0.039 0.000 1.940 56 A HA -0.040 4.280 4.320 0.000 0.000 0.219 56 A C 2.410 179.995 177.584 0.002 0.000 1.176 56 A CA 1.607 53.675 52.037 0.052 0.000 0.631 56 A CB -0.400 18.732 19.000 0.220 0.000 0.814 56 A HN 0.359 nan 8.150 nan 0.000 0.446 57 R N -1.757 118.663 120.500 -0.133 0.000 2.120 57 R HA -0.141 4.199 4.340 0.000 0.000 0.234 57 R C 1.465 177.800 176.300 0.058 0.000 1.123 57 R CA 1.577 57.626 56.100 -0.085 0.000 0.975 57 R CB -0.349 29.843 30.300 -0.181 0.000 0.866 57 R HN 0.683 nan 8.270 nan 0.000 0.446 58 Y N -0.128 120.233 120.300 0.103 0.000 2.546 58 Y HA 0.042 4.592 4.550 0.000 0.000 0.287 58 Y C 1.828 177.788 175.900 0.100 0.000 1.158 58 Y CA 0.028 58.187 58.100 0.098 0.000 1.307 58 Y CB -0.176 38.318 38.460 0.056 0.000 1.036 58 Y HN 0.153 nan 8.280 nan 0.000 0.532 59 I N -5.431 115.274 120.570 0.225 0.000 4.323 59 I HA 0.180 4.350 4.170 0.000 0.000 0.328 59 I C 1.572 177.770 176.117 0.135 0.000 1.310 59 I CA 0.270 61.675 61.300 0.175 0.000 1.186 59 I CB -0.198 37.934 38.000 0.221 0.000 1.130 59 I HN -0.160 nan 8.210 nan 0.000 0.411 60 V N 1.831 121.827 119.914 0.137 0.000 2.548 60 V HA -0.163 3.957 4.120 0.000 0.000 0.249 60 V C 1.630 177.876 176.094 0.252 0.000 1.055 60 V CA 2.525 64.910 62.300 0.141 0.000 1.065 60 V CB -0.311 31.571 31.823 0.097 0.000 0.681 60 V HN 0.536 nan 8.190 nan 0.000 0.462 61 D N -1.204 119.346 120.400 0.249 0.000 2.342 61 D HA 0.096 4.737 4.640 0.000 0.000 0.221 61 D C 1.734 178.274 176.300 0.399 0.000 1.101 61 D CA 0.212 54.408 54.000 0.327 0.000 0.837 61 D CB -0.053 40.960 40.800 0.355 0.000 0.938 61 D HN 0.441 nan 8.370 nan 0.000 0.508 62 L N 0.428 121.782 121.223 0.218 0.000 2.072 62 L HA -0.013 4.327 4.340 0.000 0.000 0.205 62 L C -0.506 176.495 176.870 0.219 0.000 1.079 62 L CA 1.074 56.038 54.840 0.206 0.000 0.752 62 L CB -1.285 40.621 42.059 -0.255 0.000 0.906 62 L HN 0.075 nan 8.230 nan 0.000 0.436 63 P HA -0.216 nan 4.420 nan 0.000 0.215 63 P C 1.204 178.417 177.300 -0.145 0.000 1.157 63 P CA 1.410 64.257 63.100 -0.421 0.000 0.874 63 P CB -0.214 31.067 31.700 -0.698 0.000 0.790 64 R N -1.137 119.357 120.500 -0.010 0.000 2.241 64 R HA -0.048 4.292 4.340 0.000 0.000 0.224 64 R C 1.289 177.568 176.300 -0.034 0.000 1.101 64 R CA 1.321 57.442 56.100 0.035 0.000 0.995 64 R CB -1.243 29.046 30.300 -0.018 0.000 0.870 64 R HN 0.170 nan 8.270 nan 0.000 0.463 65 F N -0.153 119.991 119.950 0.323 0.000 2.743 65 F HA 0.307 4.834 4.527 0.001 0.000 0.297 65 F C 0.417 176.291 175.800 0.123 0.000 1.131 65 F CA -0.107 58.030 58.000 0.229 0.000 1.426 65 F CB 0.162 39.262 39.000 0.167 0.000 1.116 65 F HN -0.168 nan 8.300 nan 0.000 0.583 66 F N 0.308 120.486 119.950 0.379 0.000 2.470 66 F HA 0.465 4.992 4.527 0.000 0.000 0.329 66 F C -2.060 173.954 175.800 0.357 0.000 1.072 66 F CA -2.924 55.276 58.000 0.333 0.000 0.989 66 F CB 0.661 39.850 39.000 0.315 0.000 1.193 66 F HN -0.366 nan 8.300 nan 0.000 0.481 67 P HA 0.020 nan 4.420 nan 0.000 0.269 67 P C -1.035 176.430 177.300 0.275 0.000 1.215 67 P CA -0.191 63.059 63.100 0.250 0.000 0.780 67 P CB 0.358 32.130 31.700 0.120 0.000 0.898 68 E N 1.024 121.260 120.200 0.060 0.000 2.465 68 E HA 0.218 4.568 4.350 0.000 0.000 0.260 68 E C 1.133 177.625 176.600 -0.180 0.000 0.980 68 E CA 0.942 57.202 56.400 -0.233 0.000 0.927 68 E CB -0.377 29.206 29.700 -0.194 0.000 0.934 68 E HN 0.798 nan 8.360 nan 0.000 0.459 69 G N 2.941 111.570 108.800 -0.286 0.000 2.218 69 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 69 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 69 G C 0.452 175.293 174.900 -0.099 0.000 0.994 69 G CA -0.078 44.934 45.100 -0.148 0.000 0.637 69 G HN 0.523 nan 8.290 nan 0.000 0.505 70 T N 1.389 115.915 114.554 -0.046 0.000 2.934 70 T HA 0.403 4.754 4.350 0.000 0.000 0.306 70 T C 0.474 174.968 174.700 -0.345 0.000 1.042 70 T CA 0.397 62.379 62.100 -0.196 0.000 1.145 70 T CB 2.027 70.734 68.868 -0.269 0.000 0.982 70 T HN 0.466 nan 8.240 nan 0.000 0.544 71 V N 4.781 124.442 119.914 -0.421 0.000 2.394 71 V HA 0.397 4.517 4.120 0.000 0.000 0.282 71 V C -0.462 175.301 176.094 -0.552 0.000 1.031 71 V CA -0.679 61.415 62.300 -0.344 0.000 0.881 71 V CB 0.706 32.421 31.823 -0.179 0.000 0.982 71 V HN 0.717 nan 8.190 nan 0.000 0.451 72 F N 3.496 123.249 119.950 -0.328 0.000 2.361 72 F HA 0.651 5.179 4.527 0.001 0.000 0.364 72 F C 0.615 176.306 175.800 -0.181 0.000 1.120 72 F CA -0.517 57.231 58.000 -0.419 0.000 1.102 72 F CB 1.403 39.809 39.000 -0.990 0.000 1.183 72 F HN 0.505 nan 8.300 nan 0.000 0.476 73 A N 2.766 125.650 122.820 0.106 0.000 2.341 73 A HA 0.617 4.937 4.320 0.000 0.000 0.326 73 A C -0.134 177.656 177.584 0.343 0.000 1.402 73 A CA -0.469 51.663 52.037 0.158 0.000 0.957 73 A CB -0.198 18.793 19.000 -0.016 0.000 1.151 73 A HN 0.682 nan 8.150 nan 0.000 0.533 74 T N -0.579 114.158 114.554 0.305 0.000 2.840 74 T HA 0.689 5.040 4.350 0.000 0.000 0.287 74 T C -0.551 174.308 174.700 0.265 0.000 0.991 74 T CA -0.540 61.738 62.100 0.298 0.000 0.964 74 T CB 1.513 70.553 68.868 0.286 0.000 0.954 74 T HN 0.665 nan 8.240 nan 0.000 0.438 75 T N 1.829 116.545 114.554 0.269 0.000 3.071 75 T HA 0.600 4.950 4.350 0.000 0.000 0.311 75 T C -1.218 173.614 174.700 0.220 0.000 1.042 75 T CA -0.364 61.894 62.100 0.262 0.000 1.028 75 T CB 1.745 70.841 68.868 0.379 0.000 1.068 75 T HN 0.972 nan 8.240 nan 0.000 0.451 76 T N 4.090 118.747 114.554 0.171 0.000 2.848 76 T HA 0.601 4.952 4.350 0.000 0.000 0.285 76 T C -1.625 173.202 174.700 0.212 0.000 0.995 76 T CA -0.399 61.807 62.100 0.177 0.000 0.970 76 T CB 1.093 70.021 68.868 0.099 0.000 0.976 76 T HN 0.656 nan 8.240 nan 0.000 0.441 77 Y N 5.744 126.181 120.300 0.228 0.000 2.658 77 Y HA 0.320 4.871 4.550 0.000 0.000 0.362 77 Y C -1.795 174.253 175.900 0.247 0.000 1.017 77 Y CA -2.114 56.129 58.100 0.238 0.000 1.134 77 Y CB 1.430 40.050 38.460 0.266 0.000 1.144 77 Y HN 0.609 nan 8.280 nan 0.000 0.655 78 P HA -0.208 nan 4.420 nan 0.000 0.216 78 P C 1.007 178.423 177.300 0.193 0.000 1.150 78 P CA 1.536 64.828 63.100 0.319 0.000 0.843 78 P CB 0.324 32.151 31.700 0.211 0.000 0.787 79 A N -1.219 121.755 122.820 0.257 0.000 2.359 79 A HA 0.108 4.429 4.320 0.000 0.000 0.240 79 A C 0.903 178.544 177.584 0.094 0.000 1.306 79 A CA 0.040 52.184 52.037 0.178 0.000 0.898 79 A CB -1.407 17.695 19.000 0.171 0.000 0.956 79 A HN 0.140 nan 8.150 nan 0.000 0.497 80 T N -0.319 114.248 114.554 0.022 0.000 2.923 80 T HA 0.299 4.649 4.350 0.000 0.000 0.304 80 T C 1.529 175.783 174.700 -0.745 0.000 1.044 80 T CA 1.811 63.567 62.100 -0.574 0.000 1.141 80 T CB -0.056 68.645 68.868 -0.278 0.000 1.023 80 T HN 1.751 nan 8.240 nan 0.000 0.533 81 G N 3.042 110.905 108.800 -1.562 0.000 2.179 81 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 81 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 81 G C 0.447 175.176 174.900 -0.284 0.000 0.977 81 G CA 1.158 45.834 45.100 -0.706 0.000 0.641 81 G HN 1.372 nan 8.290 nan 0.000 0.533 82 T N -3.071 111.344 114.554 -0.231 0.000 2.902 82 T HA 0.581 4.931 4.350 0.000 0.000 0.287 82 T C 1.830 176.610 174.700 0.134 0.000 1.048 82 T CA 1.207 63.304 62.100 -0.004 0.000 0.941 82 T CB 0.934 69.809 68.868 0.012 0.000 1.432 82 T HN 0.882 nan 8.240 nan 0.000 0.586 83 T N -1.992 112.634 114.554 0.120 0.000 3.160 83 T HA 0.127 4.477 4.350 0.000 0.000 0.257 83 T C 1.029 175.832 174.700 0.171 0.000 1.147 83 T CA 0.413 62.596 62.100 0.138 0.000 1.064 83 T CB -0.789 68.133 68.868 0.089 0.000 0.949 83 T HN 0.723 nan 8.240 nan 0.000 0.526 84 T N 2.502 117.180 114.554 0.208 0.000 2.940 84 T HA 0.291 4.641 4.350 0.000 0.000 0.309 84 T C -0.112 174.773 174.700 0.308 0.000 1.056 84 T CA -0.402 61.837 62.100 0.233 0.000 1.137 84 T CB 0.153 69.167 68.868 0.243 0.000 0.976 84 T HN 0.200 nan 8.240 nan 0.000 0.547 85 R N 3.053 123.686 120.500 0.222 0.000 2.854 85 R HA 0.490 4.830 4.340 0.000 0.000 0.271 85 R C 0.117 176.531 176.300 0.189 0.000 0.996 85 R CA -0.739 55.480 56.100 0.197 0.000 0.961 85 R CB 1.736 32.103 30.300 0.113 0.000 1.182 85 R HN 0.663 nan 8.270 nan 0.000 0.479 86 S N 0.082 115.896 115.700 0.191 0.000 2.589 86 S HA 0.187 4.657 4.470 0.000 0.000 0.265 86 S C -0.214 174.442 174.600 0.094 0.000 1.342 86 S CA -0.501 57.786 58.200 0.146 0.000 1.005 86 S CB 0.898 64.195 63.200 0.162 0.000 0.909 86 S HN 0.370 nan 8.310 nan 0.000 0.555 87 V N 0.729 120.687 119.914 0.073 0.000 2.656 87 V HA 0.827 4.947 4.120 0.000 0.000 0.307 87 V C -0.700 175.442 176.094 0.080 0.000 1.051 87 V CA -0.623 61.711 62.300 0.056 0.000 0.893 87 V CB 1.349 33.170 31.823 -0.002 0.000 0.999 87 V HN 0.982 nan 8.190 nan 0.000 0.426 88 A N 6.013 128.900 122.820 0.112 0.000 2.331 88 A HA 0.888 5.209 4.320 0.000 0.000 0.320 88 A C -0.677 176.996 177.584 0.147 0.000 1.138 88 A CA -0.148 51.978 52.037 0.149 0.000 0.790 88 A CB 1.669 20.773 19.000 0.174 0.000 1.206 88 A HN 1.999 nan 8.150 nan 0.000 0.470 89 V N 0.199 120.201 119.914 0.147 0.000 2.735 89 V HA 0.764 4.884 4.120 0.000 0.000 0.310 89 V C -0.319 175.907 176.094 0.221 0.000 1.061 89 V CA -1.011 61.357 62.300 0.114 0.000 0.913 89 V CB 1.688 33.484 31.823 -0.044 0.000 1.005 89 V HN 0.963 nan 8.190 nan 0.000 0.428 90 R N 4.448 125.088 120.500 0.233 0.000 2.198 90 R HA 0.612 4.953 4.340 0.000 0.000 0.339 90 R C 0.108 176.573 176.300 0.276 0.000 1.020 90 R CA -0.658 55.593 56.100 0.251 0.000 0.864 90 R CB 0.876 31.305 30.300 0.216 0.000 1.105 90 R HN 0.970 nan 8.270 nan 0.000 0.463 91 I N 1.084 121.840 120.570 0.310 0.000 2.938 91 I HA 0.120 4.290 4.170 0.000 0.000 0.285 91 I C 0.874 177.143 176.117 0.253 0.000 1.182 91 I CA -0.371 61.105 61.300 0.293 0.000 1.388 91 I CB 1.036 39.200 38.000 0.273 0.000 1.390 91 I HN 0.653 nan 8.210 nan 0.000 0.600 92 K N 1.760 122.294 120.400 0.223 0.000 2.065 92 K HA 0.117 4.438 4.320 0.000 0.000 0.211 92 K C 0.633 177.357 176.600 0.208 0.000 1.025 92 K CA 0.194 56.584 56.287 0.172 0.000 0.948 92 K CB 0.144 32.706 32.500 0.103 0.000 0.798 92 K HN 0.663 nan 8.250 nan 0.000 0.450 93 Q N 0.961 120.895 119.800 0.223 0.000 2.296 93 Q HA 0.272 4.612 4.340 0.000 0.000 0.257 93 Q C -1.363 174.862 176.000 0.374 0.000 0.942 93 Q CA -0.210 55.748 55.803 0.260 0.000 0.939 93 Q CB 1.748 30.591 28.738 0.176 0.000 1.198 93 Q HN 0.432 nan 8.270 nan 0.000 0.429 94 A N 3.042 126.100 122.820 0.398 0.000 2.544 94 A HA 0.476 4.797 4.320 0.000 0.000 0.301 94 A C 0.315 178.106 177.584 0.344 0.000 1.368 94 A CA -0.098 52.166 52.037 0.379 0.000 1.045 94 A CB -0.266 19.028 19.000 0.491 0.000 1.129 94 A HN 0.714 nan 8.150 nan 0.000 0.540 95 A N 3.478 126.509 122.820 0.353 0.000 2.425 95 A HA 0.395 4.715 4.320 0.000 0.000 0.242 95 A C 0.635 178.118 177.584 -0.169 0.000 1.077 95 A CA -0.159 51.891 52.037 0.021 0.000 0.781 95 A CB 0.153 19.099 19.000 -0.090 0.000 1.020 95 A HN 0.794 nan 8.150 nan 0.000 0.494 96 K N 0.161 120.315 120.400 -0.409 0.000 2.319 96 K HA 0.444 4.764 4.320 0.000 0.000 0.265 96 K C 0.562 177.030 176.600 -0.221 0.000 1.000 96 K CA 0.713 56.724 56.287 -0.459 0.000 0.943 96 K CB 0.752 32.908 32.500 -0.573 0.000 0.950 96 K HN 0.876 nan 8.250 nan 0.000 0.485 97 G N -0.727 107.977 108.800 -0.160 0.000 2.782 97 G HA2 0.652 4.612 3.960 0.000 0.000 0.304 97 G HA3 0.652 4.612 3.960 0.000 0.000 0.304 97 G C -0.527 174.350 174.900 -0.037 0.000 1.315 97 G CA -0.274 44.788 45.100 -0.064 0.000 0.791 97 G HN 0.839 nan 8.290 nan 0.000 0.519 98 G N -1.944 106.855 108.800 -0.002 0.000 2.685 98 G HA2 0.359 4.319 3.960 0.000 0.000 0.387 98 G HA3 0.359 4.319 3.960 0.000 0.000 0.387 98 G C 1.138 175.992 174.900 -0.077 0.000 1.324 98 G CA 0.756 45.853 45.100 -0.005 0.000 0.878 98 G HN 2.016 nan 8.290 nan 0.000 0.527 99 A N -0.657 122.129 122.820 -0.058 0.000 1.972 99 A HA 0.023 4.343 4.320 0.000 0.000 0.219 99 A C 2.349 179.884 177.584 -0.082 0.000 1.169 99 A CA 2.335 54.324 52.037 -0.080 0.000 0.635 99 A CB -0.232 18.778 19.000 0.017 0.000 0.810 99 A HN 0.680 nan 8.150 nan 0.000 0.446 100 R N -2.152 118.320 120.500 -0.047 0.000 2.250 100 R HA 0.284 4.625 4.340 0.000 0.000 0.194 100 R C 0.486 176.742 176.300 -0.073 0.000 0.927 100 R CA 0.647 56.721 56.100 -0.042 0.000 1.052 100 R CB 0.300 30.598 30.300 -0.003 0.000 1.055 100 R HN 0.755 nan 8.270 nan 0.000 0.537 101 G N 3.016 111.763 108.800 -0.088 0.000 2.780 101 G HA2 -0.173 3.787 3.960 0.000 0.000 0.364 101 G HA3 -0.173 3.787 3.960 0.000 0.000 0.364 101 G C -0.628 174.180 174.900 -0.154 0.000 1.045 101 G CA -0.234 44.792 45.100 -0.124 0.000 1.202 101 G HN 0.321 nan 8.290 nan 0.000 0.534 102 Q N -0.039 119.656 119.800 -0.174 0.000 2.534 102 Q HA 0.690 5.030 4.340 0.000 0.000 0.290 102 Q C -0.299 175.568 176.000 -0.221 0.000 0.991 102 Q CA -1.502 54.193 55.803 -0.180 0.000 0.783 102 Q CB 1.532 30.234 28.738 -0.061 0.000 1.470 102 Q HN 0.413 nan 8.270 nan 0.000 0.406 103 W N 0.605 121.863 121.300 -0.069 0.000 2.112 103 W HA 0.495 5.156 4.660 0.001 0.000 0.349 103 W C 0.312 176.729 176.519 -0.170 0.000 1.289 103 W CA -0.222 57.058 57.345 -0.107 0.000 1.256 103 W CB 0.681 30.096 29.460 -0.075 0.000 1.148 103 W HN 0.723 nan 8.180 nan 0.000 0.590 104 A N 1.694 124.557 122.820 0.072 0.000 2.295 104 A HA 0.897 5.217 4.320 0.000 0.000 0.318 104 A C 0.251 177.614 177.584 -0.368 0.000 1.134 104 A CA 0.230 52.206 52.037 -0.103 0.000 0.827 104 A CB 0.730 19.585 19.000 -0.242 0.000 1.136 104 A HN 1.337 nan 8.150 nan 0.000 0.493 105 G N -0.288 108.270 108.800 -0.404 0.000 2.408 105 G HA2 0.426 4.386 3.960 0.000 0.000 0.682 105 G HA3 0.426 4.386 3.960 0.000 0.000 0.682 105 G C -0.051 174.536 174.900 -0.522 0.000 1.303 105 G CA -0.092 44.469 45.100 -0.898 0.000 0.966 105 G HN 2.102 nan 8.290 nan 0.000 0.560 106 S N -0.073 115.421 115.700 -0.343 0.000 2.608 106 S HA 0.715 5.185 4.470 0.000 0.000 0.261 106 S C 1.740 176.297 174.600 -0.072 0.000 1.314 106 S CA 1.091 59.245 58.200 -0.076 0.000 0.992 106 S CB 1.055 64.304 63.200 0.081 0.000 0.935 106 S HN 2.893 nan 8.310 nan 0.000 0.564 107 G N 1.451 110.247 108.800 -0.007 0.000 2.583 107 G HA2 -0.164 3.796 3.960 0.000 0.000 0.292 107 G HA3 -0.164 3.796 3.960 0.000 0.000 0.292 107 G C 0.942 175.837 174.900 -0.009 0.000 1.203 107 G CA 0.749 45.855 45.100 0.011 0.000 0.987 107 G HN 1.948 nan 8.290 nan 0.000 0.554 108 A N 0.684 123.511 122.820 0.011 0.000 2.235 108 A HA 0.575 4.896 4.320 0.000 0.000 0.208 108 A C 2.187 179.780 177.584 0.014 0.000 1.172 108 A CA 1.866 53.921 52.037 0.030 0.000 0.786 108 A CB -0.981 18.054 19.000 0.059 0.000 0.804 108 A HN 2.917 nan 8.150 nan 0.000 0.479 109 G N -1.640 107.088 108.800 -0.120 0.000 2.756 109 G HA2 -0.007 3.953 3.960 0.000 0.000 0.678 109 G HA3 -0.007 3.953 3.960 0.000 0.000 0.678 109 G C -0.599 174.132 174.900 -0.282 0.000 1.349 109 G CA -0.449 44.454 45.100 -0.329 0.000 0.847 109 G HN 0.554 nan 8.290 nan 0.000 0.548 110 F N 0.868 120.796 119.950 -0.036 0.000 2.334 110 F HA 0.542 5.070 4.527 0.001 0.000 0.367 110 F C 0.811 176.285 175.800 -0.544 0.000 1.115 110 F CA -1.188 56.697 58.000 -0.192 0.000 1.116 110 F CB 1.405 40.349 39.000 -0.094 0.000 1.230 110 F HN 0.675 nan 8.300 nan 0.000 0.484 111 E N 3.731 123.486 120.200 -0.742 0.000 2.452 111 E HA 0.105 4.456 4.350 0.000 0.000 0.261 111 E C -0.259 175.808 176.600 -0.890 0.000 0.987 111 E CA -0.281 55.194 56.400 -1.542 0.000 0.926 111 E CB 0.559 29.741 29.700 -0.864 0.000 0.934 111 E HN 0.387 nan 8.360 nan 0.000 0.452 112 R N 2.270 122.155 120.500 -1.023 0.000 2.445 112 R HA 0.411 4.751 4.340 0.000 0.000 0.308 112 R C -0.558 175.722 176.300 -0.034 0.000 0.961 112 R CA -0.759 55.208 56.100 -0.221 0.000 0.862 112 R CB 1.610 32.014 30.300 0.173 0.000 1.144 112 R HN 0.545 nan 8.270 nan 0.000 0.447 113 A N 2.721 125.532 122.820 -0.016 0.000 2.483 113 A HA 0.084 4.404 4.320 0.000 0.000 0.238 113 A C 0.217 177.855 177.584 0.090 0.000 1.070 113 A CA -0.087 51.966 52.037 0.026 0.000 0.770 113 A CB 0.121 19.110 19.000 -0.019 0.000 1.008 113 A HN 0.682 nan 8.150 nan 0.000 0.497 114 E N 0.045 120.310 120.200 0.107 0.000 2.404 114 E HA 0.358 4.708 4.350 0.000 0.000 0.261 114 E C 1.096 177.746 176.600 0.083 0.000 1.074 114 E CA 0.883 57.359 56.400 0.127 0.000 0.917 114 E CB 0.285 30.052 29.700 0.112 0.000 0.965 114 E HN 1.340 nan 8.360 nan 0.000 0.433 115 G N 1.585 110.452 108.800 0.111 0.000 2.176 115 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 115 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 115 G C 0.565 175.481 174.900 0.026 0.000 1.024 115 G CA 0.525 45.677 45.100 0.088 0.000 0.755 115 G HN 0.414 nan 8.290 nan 0.000 0.507 116 S N -1.273 114.396 115.700 -0.051 0.000 2.539 116 S HA 0.442 4.912 4.470 0.000 0.000 0.221 116 S C 0.056 174.279 174.600 -0.628 0.000 0.987 116 S CA 0.147 58.132 58.200 -0.359 0.000 0.929 116 S CB 0.385 63.272 63.200 -0.522 0.000 0.832 116 S HN 0.529 nan 8.310 nan 0.000 0.492 117 Y N 0.227 120.616 120.300 0.149 0.000 2.512 117 Y HA 0.624 5.175 4.550 0.001 0.000 0.348 117 Y C -0.427 175.590 175.900 0.194 0.000 0.990 117 Y CA -1.236 56.967 58.100 0.171 0.000 1.033 117 Y CB 1.076 39.728 38.460 0.320 0.000 1.259 117 Y HN -0.076 nan 8.280 nan 0.000 0.461 118 I N 2.585 123.326 120.570 0.286 0.000 2.433 118 I HA 0.358 4.529 4.170 0.000 0.000 0.292 118 I C -1.277 174.976 176.117 0.226 0.000 1.001 118 I CA -0.825 60.625 61.300 0.250 0.000 1.119 118 I CB 1.477 39.563 38.000 0.144 0.000 1.289 118 I HN 0.519 nan 8.210 nan 0.000 0.438 119 Y N 6.112 126.545 120.300 0.221 0.000 2.387 119 Y HA 0.646 5.196 4.550 0.000 0.000 0.336 119 Y C -0.188 175.789 175.900 0.128 0.000 1.067 119 Y CA -0.608 57.608 58.100 0.195 0.000 1.114 119 Y CB 2.067 40.601 38.460 0.124 0.000 1.208 119 Y HN 0.393 nan 8.280 nan 0.000 0.458 120 I N 2.764 123.488 120.570 0.257 0.000 2.569 120 I HA 0.874 5.045 4.170 0.000 0.000 0.290 120 I C -1.528 174.698 176.117 0.182 0.000 1.088 120 I CA -0.366 61.042 61.300 0.180 0.000 1.047 120 I CB 1.095 39.166 38.000 0.117 0.000 1.237 120 I HN 0.686 nan 8.210 nan 0.000 0.421 121 A N 7.757 130.663 122.820 0.143 0.000 2.612 121 A HA 0.809 5.130 4.320 0.000 0.000 0.293 121 A C -3.042 174.566 177.584 0.040 0.000 1.075 121 A CA -1.243 50.861 52.037 0.113 0.000 0.680 121 A CB 1.626 20.690 19.000 0.107 0.000 1.279 121 A HN 0.434 nan 8.150 nan 0.000 0.411 122 P HA 0.022 nan 4.420 nan 0.000 0.267 122 P C -0.551 176.670 177.300 -0.132 0.000 1.200 122 P CA 0.048 62.968 63.100 -0.301 0.000 0.772 122 P CB 0.434 31.570 31.700 -0.940 0.000 0.855 123 N N 2.685 121.344 118.700 -0.067 0.000 3.245 123 N HA -0.025 4.716 4.740 0.000 0.000 0.296 123 N C 0.242 175.736 175.510 -0.027 0.000 1.254 123 N CA -0.195 52.837 53.050 -0.029 0.000 1.190 123 N CB -1.231 37.259 38.487 0.006 0.000 1.460 123 N HN 0.277 nan 8.380 nan 0.000 0.538 124 N N 0.397 119.074 118.700 -0.038 0.000 2.194 124 N HA 0.207 4.948 4.740 0.000 0.000 0.231 124 N C 0.910 176.454 175.510 0.056 0.000 1.247 124 N CA 0.171 53.223 53.050 0.004 0.000 0.884 124 N CB 0.275 38.753 38.487 -0.015 0.000 1.146 124 N HN 0.232 nan 8.380 nan 0.000 0.516 125 G N 0.364 109.184 108.800 0.034 0.000 2.195 125 G HA2 -0.280 3.680 3.960 0.000 0.000 0.224 125 G HA3 -0.280 3.680 3.960 0.000 0.000 0.224 125 G C 0.621 175.579 174.900 0.096 0.000 0.990 125 G CA 0.217 45.350 45.100 0.055 0.000 0.639 125 G HN 0.290 nan 8.290 nan 0.000 0.514 126 L N 0.771 122.053 121.223 0.097 0.000 2.129 126 L HA 0.181 4.521 4.340 0.000 0.000 0.212 126 L C 2.357 179.258 176.870 0.053 0.000 1.087 126 L CA 2.355 57.268 54.840 0.121 0.000 0.757 126 L CB -0.227 41.883 42.059 0.086 0.000 0.896 126 L HN 0.443 nan 8.230 nan 0.000 0.434 127 L N -1.760 119.433 121.223 -0.050 0.000 2.591 127 L HA -0.007 4.334 4.340 0.000 0.000 0.228 127 L C 1.988 178.732 176.870 -0.210 0.000 1.133 127 L CA 0.267 55.020 54.840 -0.146 0.000 0.880 127 L CB -0.816 41.141 42.059 -0.170 0.000 1.033 127 L HN 0.190 nan 8.230 nan 0.000 0.450 128 T N -0.184 114.198 114.554 -0.287 0.000 2.592 128 T HA -0.281 4.069 4.350 0.000 0.000 0.267 128 T C 2.004 176.518 174.700 -0.311 0.000 1.060 128 T CA 2.511 64.338 62.100 -0.454 0.000 1.167 128 T CB -0.482 67.728 68.868 -1.098 0.000 0.863 128 T HN 0.570 nan 8.240 nan 0.000 0.431 129 T N 0.572 114.996 114.554 -0.216 0.000 2.904 129 T HA -0.005 4.345 4.350 0.000 0.000 0.267 129 T C 2.060 176.696 174.700 -0.107 0.000 1.059 129 T CA 0.834 62.868 62.100 -0.111 0.000 1.137 129 T CB -0.924 67.946 68.868 0.003 0.000 0.879 129 T HN 0.193 nan 8.240 nan 0.000 0.467 130 V N 2.199 122.040 119.914 -0.121 0.000 2.250 130 V HA -0.189 3.932 4.120 0.000 0.000 0.250 130 V C 2.773 178.837 176.094 -0.049 0.000 1.060 130 V CA 2.051 64.281 62.300 -0.116 0.000 1.030 130 V CB -0.796 30.749 31.823 -0.465 0.000 0.643 130 V HN 0.492 nan 8.190 nan 0.000 0.445 131 L N -0.559 120.601 121.223 -0.105 0.000 2.109 131 L HA -0.155 4.185 4.340 0.000 0.000 0.207 131 L C 2.547 179.410 176.870 -0.012 0.000 1.086 131 L CA 1.776 56.610 54.840 -0.009 0.000 0.760 131 L CB -0.642 41.395 42.059 -0.036 0.000 0.910 131 L HN 0.421 nan 8.230 nan 0.000 0.437 132 E N 0.644 120.793 120.200 -0.085 0.000 2.077 132 E HA -0.241 4.109 4.350 0.000 0.000 0.193 132 E C 1.993 178.514 176.600 -0.131 0.000 0.989 132 E CA 1.402 57.741 56.400 -0.101 0.000 0.800 132 E CB 0.138 29.766 29.700 -0.121 0.000 0.746 132 E HN 0.487 nan 8.360 nan 0.000 0.452 133 E N -1.140 118.938 120.200 -0.204 0.000 2.170 133 E HA -0.088 4.262 4.350 0.000 0.000 0.191 133 E C 1.703 178.031 176.600 -0.453 0.000 0.981 133 E CA 0.587 56.761 56.400 -0.376 0.000 0.830 133 E CB 0.185 29.562 29.700 -0.538 0.000 0.775 133 E HN 0.459 nan 8.360 nan 0.000 0.470 134 H N -0.799 118.257 119.070 -0.022 0.000 2.885 134 H HA 0.208 4.764 4.556 0.000 0.000 0.260 134 H C 1.151 176.505 175.328 0.042 0.000 0.985 134 H CA 0.700 56.761 56.048 0.021 0.000 1.210 134 H CB 0.923 30.710 29.762 0.041 0.000 1.466 134 H HN 0.145 nan 8.280 nan 0.000 0.493 135 G N 1.428 110.302 108.800 0.123 0.000 2.801 135 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 135 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 135 G C -0.678 174.355 174.900 0.220 0.000 1.385 135 G CA 0.193 45.354 45.100 0.100 0.000 0.894 135 G HN 0.580 nan 8.290 nan 0.000 0.562 136 Y N -3.496 116.821 120.300 0.028 0.000 2.609 136 Y HA 0.721 5.272 4.550 0.000 0.000 0.336 136 Y C 0.441 176.355 175.900 0.023 0.000 1.129 136 Y CA -1.161 56.961 58.100 0.038 0.000 1.040 136 Y CB 0.760 39.228 38.460 0.015 0.000 1.310 136 Y HN 0.454 nan 8.280 nan 0.000 0.460 137 L N 0.775 122.087 121.223 0.149 0.000 2.500 137 L HA 0.336 4.676 4.340 0.000 0.000 0.219 137 L C -0.180 176.746 176.870 0.094 0.000 1.057 137 L CA 0.372 55.243 54.840 0.052 0.000 0.854 137 L CB 0.402 42.510 42.059 0.082 0.000 1.078 137 L HN 0.820 nan 8.230 nan 0.000 0.480 138 E N -0.076 120.245 120.200 0.202 0.000 2.372 138 E HA 0.722 5.072 4.350 0.000 0.000 0.279 138 E C -1.416 175.171 176.600 -0.020 0.000 0.946 138 E CA -0.980 55.447 56.400 0.046 0.000 0.769 138 E CB 2.492 32.241 29.700 0.081 0.000 1.230 138 E HN -0.071 nan 8.360 nan 0.000 0.442 139 A N 2.242 124.852 122.820 -0.350 0.000 2.398 139 A HA 0.683 5.003 4.320 0.000 0.000 0.301 139 A C -1.928 175.311 177.584 -0.575 0.000 1.041 139 A CA -0.629 51.198 52.037 -0.351 0.000 0.711 139 A CB 0.815 19.621 19.000 -0.324 0.000 1.240 139 A HN 0.535 nan 8.150 nan 0.000 0.420 140 Y N 0.221 120.542 120.300 0.035 0.000 2.477 140 Y HA 0.483 5.033 4.550 0.000 0.000 0.347 140 Y C 0.361 176.281 175.900 0.034 0.000 0.981 140 Y CA -0.680 57.447 58.100 0.044 0.000 1.033 140 Y CB 1.753 40.249 38.460 0.060 0.000 1.245 140 Y HN 0.788 nan 8.280 nan 0.000 0.455 141 E N 1.295 121.607 120.200 0.187 0.000 2.373 141 E HA 0.295 4.646 4.350 0.000 0.000 0.267 141 E C -1.147 175.527 176.600 0.124 0.000 1.032 141 E CA -0.244 56.231 56.400 0.124 0.000 0.889 141 E CB 0.844 30.604 29.700 0.100 0.000 0.984 141 E HN 0.449 nan 8.360 nan 0.000 0.425 142 V N 5.019 124.985 119.914 0.088 0.000 2.304 142 V HA 0.096 4.217 4.120 0.000 0.000 0.262 142 V C 0.933 177.036 176.094 0.014 0.000 1.061 142 V CA 0.282 62.612 62.300 0.050 0.000 0.872 142 V CB 0.552 32.401 31.823 0.042 0.000 1.077 142 V HN 0.909 nan 8.190 nan 0.000 0.480 143 T N -0.763 113.795 114.554 0.007 0.000 3.009 143 T HA 0.126 4.476 4.350 0.000 0.000 0.267 143 T C 0.879 175.557 174.700 -0.036 0.000 0.942 143 T CA 0.277 62.371 62.100 -0.010 0.000 0.883 143 T CB 0.432 69.311 68.868 0.018 0.000 1.192 143 T HN 0.442 nan 8.240 nan 0.000 0.524 144 S N 3.157 118.829 115.700 -0.048 0.000 2.537 144 S HA 0.248 4.718 4.470 0.000 0.000 0.286 144 S C -1.650 172.875 174.600 -0.125 0.000 1.299 144 S CA -1.061 57.102 58.200 -0.063 0.000 1.067 144 S CB 0.916 64.093 63.200 -0.037 0.000 0.864 144 S HN 0.119 nan 8.310 nan 0.000 0.494 145 P HA 0.038 nan 4.420 nan 0.000 0.234 145 P C 0.538 177.737 177.300 -0.168 0.000 1.167 145 P CA 0.746 63.779 63.100 -0.111 0.000 0.763 145 P CB 0.095 31.757 31.700 -0.063 0.000 0.835 146 K N -0.419 119.850 120.400 -0.218 0.000 2.366 146 K HA 0.017 4.337 4.320 0.000 0.000 0.198 146 K C 1.514 177.643 176.600 -0.784 0.000 1.044 146 K CA 1.334 57.408 56.287 -0.356 0.000 0.973 146 K CB -0.022 32.351 32.500 -0.211 0.000 0.767 146 K HN 0.201 nan 8.250 nan 0.000 0.475 147 V N -1.897 117.596 119.914 -0.701 0.000 3.562 147 V HA 0.265 4.385 4.120 0.000 0.000 0.270 147 V C 0.580 176.460 176.094 -0.358 0.000 1.418 147 V CA -0.483 61.346 62.300 -0.785 0.000 1.033 147 V CB -0.196 31.183 31.823 -0.739 0.000 0.820 147 V HN 0.141 nan 8.190 nan 0.000 0.441 148 I N -2.005 118.405 120.570 -0.266 0.000 3.023 148 I HA 0.807 4.978 4.170 0.000 0.000 0.312 148 I C -2.880 173.147 176.117 -0.151 0.000 1.056 148 I CA -2.785 58.404 61.300 -0.184 0.000 1.033 148 I CB 1.664 39.558 38.000 -0.177 0.000 1.233 148 I HN -0.153 nan 8.210 nan 0.000 0.462 149 P HA 0.207 nan 4.420 nan 0.000 0.272 149 P C -0.329 176.922 177.300 -0.083 0.000 1.223 149 P CA -0.120 62.924 63.100 -0.094 0.000 0.784 149 P CB 0.644 32.293 31.700 -0.085 0.000 0.923 150 E N 0.114 120.280 120.200 -0.057 0.000 2.285 150 E HA -0.107 4.243 4.350 0.000 0.000 0.194 150 E C 0.183 176.768 176.600 -0.025 0.000 0.997 150 E CA 0.909 57.284 56.400 -0.040 0.000 0.845 150 E CB 0.119 29.802 29.700 -0.029 0.000 0.782 150 E HN 0.490 nan 8.360 nan 0.000 0.491 151 Q N 0.827 120.613 119.800 -0.022 0.000 2.891 151 Q HA 0.218 4.558 4.340 0.000 0.000 0.242 151 Q C -2.553 173.449 176.000 0.003 0.000 0.959 151 Q CA -1.693 54.109 55.803 -0.001 0.000 0.707 151 Q CB 1.754 30.496 28.738 0.008 0.000 1.283 151 Q HN 0.001 nan 8.270 nan 0.000 0.480 152 P HA 0.086 nan 4.420 nan 0.000 0.278 152 P C -0.549 176.813 177.300 0.103 0.000 1.238 152 P CA -0.602 62.497 63.100 -0.001 0.000 0.794 152 P CB 0.847 32.478 31.700 -0.115 0.000 0.955 153 E N 3.598 123.866 120.200 0.113 0.000 2.415 153 E HA 0.028 4.378 4.350 0.000 0.000 0.260 153 E C -1.644 175.096 176.600 0.233 0.000 1.016 153 E CA -1.316 55.179 56.400 0.158 0.000 0.924 153 E CB 0.104 29.910 29.700 0.177 0.000 0.961 153 E HN 0.278 nan 8.360 nan 0.000 0.459 154 P HA -0.110 nan 4.420 nan 0.000 0.220 154 P C 0.580 177.861 177.300 -0.031 0.000 1.148 154 P CA 1.344 64.485 63.100 0.068 0.000 0.803 154 P CB 0.216 31.930 31.700 0.024 0.000 0.782 155 T N -6.322 108.265 114.554 0.055 0.000 3.105 155 T HA 0.184 4.535 4.350 0.000 0.000 0.253 155 T C 0.200 174.985 174.700 0.142 0.000 1.047 155 T CA -0.142 61.979 62.100 0.036 0.000 0.944 155 T CB -0.593 68.282 68.868 0.012 0.000 1.016 155 T HN -0.156 nan 8.240 nan 0.000 0.544 156 F N 1.633 121.624 119.950 0.068 0.000 2.623 156 F HA 0.464 4.991 4.527 0.001 0.000 0.361 156 F C -0.128 175.749 175.800 0.128 0.000 1.469 156 F CA -2.803 55.252 58.000 0.091 0.000 1.126 156 F CB -0.027 39.019 39.000 0.077 0.000 1.221 156 F HN 0.004 nan 8.300 nan 0.000 0.536 157 Y N -0.151 120.145 120.300 -0.006 0.000 2.403 157 Y HA -0.147 4.403 4.550 0.001 0.000 0.291 157 Y C 2.482 178.258 175.900 -0.206 0.000 1.143 157 Y CA 1.152 59.032 58.100 -0.366 0.000 1.257 157 Y CB -0.729 37.060 38.460 -1.118 0.000 0.984 157 Y HN 0.151 nan 8.280 nan 0.000 0.550 158 S N -0.525 115.349 115.700 0.291 0.000 2.368 158 S HA -0.201 4.270 4.470 0.000 0.000 0.225 158 S C 2.203 176.879 174.600 0.127 0.000 1.030 158 S CA 1.307 59.745 58.200 0.397 0.000 0.999 158 S CB -0.145 63.388 63.200 0.554 0.000 0.844 158 S HN 0.451 nan 8.310 nan 0.000 0.459 159 R N 1.067 121.427 120.500 -0.233 0.000 2.066 159 R HA -0.068 4.272 4.340 0.000 0.000 0.232 159 R C 1.918 178.041 176.300 -0.295 0.000 1.131 159 R CA 1.360 57.151 56.100 -0.515 0.000 0.955 159 R CB -0.107 29.402 30.300 -1.318 0.000 0.851 159 R HN 0.280 nan 8.270 nan 0.000 0.432 160 E N -0.054 119.998 120.200 -0.248 0.000 2.107 160 E HA -0.114 4.236 4.350 0.000 0.000 0.191 160 E C 1.719 178.187 176.600 -0.221 0.000 0.982 160 E CA 0.983 57.246 56.400 -0.228 0.000 0.809 160 E CB 0.117 29.666 29.700 -0.251 0.000 0.756 160 E HN 0.385 nan 8.360 nan 0.000 0.459 161 M N -0.273 119.211 119.600 -0.193 0.000 2.308 161 M HA 0.135 4.615 4.480 0.000 0.000 0.269 161 M C 1.599 177.926 176.300 0.045 0.000 1.040 161 M CA 0.170 55.401 55.300 -0.115 0.000 1.024 161 M CB 0.899 33.409 32.600 -0.149 0.000 1.465 161 M HN -0.102 nan 8.290 nan 0.000 0.517 162 V N -0.933 119.016 119.914 0.059 0.000 3.102 162 V HA 0.281 4.401 4.120 0.000 0.000 0.225 162 V C 2.261 178.330 176.094 -0.042 0.000 1.301 162 V CA 1.075 63.425 62.300 0.082 0.000 1.308 162 V CB -0.403 31.548 31.823 0.215 0.000 1.129 162 V HN 0.291 nan 8.190 nan 0.000 0.502 163 A N 0.332 123.085 122.820 -0.111 0.000 1.872 163 A HA -0.058 4.262 4.320 0.000 0.000 0.214 163 A C 2.101 179.546 177.584 -0.230 0.000 1.187 163 A CA 1.737 53.608 52.037 -0.276 0.000 0.614 163 A CB -0.454 18.354 19.000 -0.320 0.000 0.826 163 A HN 0.440 nan 8.150 nan 0.000 0.442 164 I N 0.130 120.599 120.570 -0.169 0.000 2.113 164 I HA -0.147 4.023 4.170 0.000 0.000 0.238 164 I C -0.556 175.529 176.117 -0.053 0.000 1.070 164 I CA 1.422 62.650 61.300 -0.120 0.000 1.332 164 I CB -1.128 36.813 38.000 -0.098 0.000 1.044 164 I HN 0.204 nan 8.210 nan 0.000 0.402 165 P HA -0.191 nan 4.420 nan 0.000 0.216 165 P C 1.823 179.103 177.300 -0.034 0.000 1.153 165 P CA 2.127 65.201 63.100 -0.044 0.000 0.858 165 P CB -0.246 31.415 31.700 -0.065 0.000 0.789 166 S N 0.013 115.670 115.700 -0.072 0.000 2.374 166 S HA -0.226 4.244 4.470 0.000 0.000 0.227 166 S C 2.138 176.668 174.600 -0.117 0.000 1.037 166 S CA 1.559 59.705 58.200 -0.090 0.000 1.024 166 S CB -1.586 61.529 63.200 -0.141 0.000 0.861 166 S HN 0.166 nan 8.310 nan 0.000 0.456 167 A N 1.950 124.670 122.820 -0.167 0.000 1.902 167 A HA -0.141 4.179 4.320 0.000 0.000 0.217 167 A C 2.218 179.679 177.584 -0.205 0.000 1.181 167 A CA 1.546 53.450 52.037 -0.222 0.000 0.623 167 A CB -1.147 17.680 19.000 -0.288 0.000 0.818 167 A HN 0.737 nan 8.150 nan 0.000 0.443 168 H N -0.443 118.544 119.070 -0.137 0.000 2.389 168 H HA -0.003 4.553 4.556 0.000 0.000 0.299 168 H C 2.089 177.407 175.328 -0.017 0.000 1.081 168 H CA 1.594 57.571 56.048 -0.118 0.000 1.345 168 H CB -0.150 29.439 29.762 -0.287 0.000 1.393 168 H HN 0.414 nan 8.280 nan 0.000 0.520 169 L N 0.018 121.294 121.223 0.088 0.000 2.027 169 L HA -0.121 4.220 4.340 0.000 0.000 0.206 169 L C 2.911 179.805 176.870 0.040 0.000 1.074 169 L CA 0.959 55.856 54.840 0.095 0.000 0.745 169 L CB -0.492 41.603 42.059 0.061 0.000 0.898 169 L HN 0.187 nan 8.230 nan 0.000 0.433 170 A N 0.012 122.816 122.820 -0.026 0.000 1.972 170 A HA -0.129 4.191 4.320 0.000 0.000 0.219 170 A C 2.416 179.976 177.584 -0.039 0.000 1.169 170 A CA 1.549 53.552 52.037 -0.057 0.000 0.635 170 A CB -0.598 18.336 19.000 -0.109 0.000 0.810 170 A HN 0.409 nan 8.150 nan 0.000 0.446 171 A N -1.987 120.814 122.820 -0.032 0.000 2.172 171 A HA 0.353 4.673 4.320 0.000 0.000 0.216 171 A C 1.874 179.480 177.584 0.036 0.000 1.154 171 A CA 1.531 53.560 52.037 -0.013 0.000 0.701 171 A CB -0.757 18.217 19.000 -0.043 0.000 0.789 171 A HN 1.850 nan 8.150 nan 0.000 0.465 172 G N -2.466 106.372 108.800 0.064 0.000 2.184 172 G HA2 -0.215 3.745 3.960 0.000 0.000 0.206 172 G HA3 -0.215 3.745 3.960 0.000 0.000 0.206 172 G C 0.111 175.065 174.900 0.091 0.000 0.995 172 G CA -0.112 45.022 45.100 0.057 0.000 0.651 172 G HN 0.659 nan 8.290 nan 0.000 0.511 173 F N 3.266 123.223 119.950 0.011 0.000 2.623 173 F HA 0.442 4.969 4.527 0.000 0.000 0.383 173 F C -1.415 174.370 175.800 -0.025 0.000 1.077 173 F CA -0.895 57.109 58.000 0.005 0.000 1.268 173 F CB 0.579 39.602 39.000 0.038 0.000 1.053 173 F HN 0.005 nan 8.300 nan 0.000 0.571 174 P HA -0.029 nan 4.420 nan 0.000 0.266 174 P C 0.573 177.779 177.300 -0.157 0.000 1.215 174 P CA -0.128 62.807 63.100 -0.276 0.000 0.763 174 P CB 0.805 32.279 31.700 -0.377 0.000 0.806 175 L N 4.655 125.847 121.223 -0.052 0.000 2.034 175 L HA -0.290 4.050 4.340 0.000 0.000 0.217 175 L C 1.996 178.652 176.870 -0.355 0.000 1.077 175 L CA 2.779 57.595 54.840 -0.040 0.000 0.769 175 L CB -1.437 40.660 42.059 0.064 0.000 0.890 175 L HN 0.430 nan 8.230 nan 0.000 0.435 176 S N -2.180 113.183 115.700 -0.562 0.000 2.555 176 S HA -0.089 4.381 4.470 0.000 0.000 0.230 176 S C 1.608 175.879 174.600 -0.548 0.000 0.978 176 S CA 0.830 58.396 58.200 -1.057 0.000 0.934 176 S CB -0.588 62.277 63.200 -0.558 0.000 0.766 176 S HN 0.667 nan 8.310 nan 0.000 0.533 177 E N 0.884 120.904 120.200 -0.301 0.000 2.442 177 E HA 0.011 4.361 4.350 0.000 0.000 0.195 177 E C 1.968 178.626 176.600 0.097 0.000 1.030 177 E CA 0.682 57.006 56.400 -0.127 0.000 0.869 177 E CB 0.151 29.671 29.700 -0.301 0.000 0.857 177 E HN 0.651 nan 8.360 nan 0.000 0.505 178 V N -2.127 117.851 119.914 0.107 0.000 2.759 178 V HA 0.123 4.243 4.120 0.000 0.000 0.256 178 V C 0.861 176.988 176.094 0.056 0.000 1.080 178 V CA 1.165 63.532 62.300 0.111 0.000 1.101 178 V CB -0.311 31.558 31.823 0.076 0.000 0.698 178 V HN 0.179 nan 8.190 nan 0.000 0.477 179 G N 0.419 109.248 108.800 0.049 0.000 2.317 179 G HA2 0.332 4.292 3.960 0.000 0.000 0.293 179 G HA3 0.332 4.292 3.960 0.000 0.000 0.293 179 G C -0.636 174.351 174.900 0.144 0.000 1.287 179 G CA -0.744 44.407 45.100 0.083 0.000 0.850 179 G HN 0.776 nan 8.290 nan 0.000 0.515 180 R N 0.415 121.004 120.500 0.148 0.000 2.679 180 R HA 0.420 4.760 4.340 0.000 0.000 0.268 180 R C -2.304 174.158 176.300 0.271 0.000 1.044 180 R CA -0.704 55.502 56.100 0.177 0.000 1.105 180 R CB 0.380 30.746 30.300 0.110 0.000 0.989 180 R HN 0.330 nan 8.270 nan 0.000 0.447 181 P HA 0.060 nan 4.420 nan 0.000 0.271 181 P C -0.661 176.642 177.300 0.005 0.000 1.218 181 P CA -0.095 63.053 63.100 0.079 0.000 0.780 181 P CB 0.758 32.488 31.700 0.050 0.000 0.901 182 L N 1.477 122.653 121.223 -0.078 0.000 2.317 182 L HA 0.388 4.728 4.340 0.000 0.000 0.281 182 L C 1.031 177.898 176.870 -0.005 0.000 1.024 182 L CA -0.991 53.834 54.840 -0.026 0.000 0.810 182 L CB 1.416 43.452 42.059 -0.039 0.000 1.240 182 L HN 0.415 nan 8.230 nan 0.000 0.427 183 E N 0.647 120.865 120.200 0.030 0.000 2.349 183 E HA 0.003 4.353 4.350 0.000 0.000 0.262 183 E C 0.378 177.019 176.600 0.069 0.000 1.088 183 E CA -0.318 56.119 56.400 0.061 0.000 0.899 183 E CB 0.942 30.686 29.700 0.074 0.000 1.044 183 E HN 0.593 nan 8.360 nan 0.000 0.420 184 D N 0.663 121.114 120.400 0.085 0.000 2.133 184 D HA -0.270 4.370 4.640 0.000 0.000 0.192 184 D C 1.095 177.346 176.300 -0.082 0.000 1.001 184 D CA 1.714 55.728 54.000 0.024 0.000 0.844 184 D CB -0.020 40.747 40.800 -0.055 0.000 0.944 184 D HN 0.600 nan 8.370 nan 0.000 0.447 185 H N -0.236 118.849 119.070 0.024 0.000 2.556 185 H HA 0.059 4.615 4.556 0.000 0.000 0.268 185 H C 1.243 176.572 175.328 0.001 0.000 0.996 185 H CA 0.634 56.686 56.048 0.008 0.000 1.157 185 H CB 0.220 29.986 29.762 0.007 0.000 1.355 185 H HN 0.483 nan 8.280 nan 0.000 0.597 186 E N 0.729 120.981 120.200 0.087 0.000 2.435 186 E HA 0.061 4.412 4.350 0.000 0.000 0.195 186 E C 0.230 176.833 176.600 0.006 0.000 1.029 186 E CA 0.071 56.499 56.400 0.047 0.000 0.865 186 E CB 0.463 30.186 29.700 0.038 0.000 0.833 186 E HN 0.383 nan 8.360 nan 0.000 0.510 187 I N 2.312 122.862 120.570 -0.034 0.000 2.301 187 I HA 0.058 4.228 4.170 0.000 0.000 0.292 187 I C 0.047 176.123 176.117 -0.069 0.000 1.046 187 I CA -0.649 60.603 61.300 -0.080 0.000 1.282 187 I CB 1.114 39.014 38.000 -0.167 0.000 1.409 187 I HN -0.232 nan 8.210 nan 0.000 0.484 188 V N 6.943 126.829 119.914 -0.047 0.000 2.763 188 V HA 0.086 4.207 4.120 0.000 0.000 0.306 188 V C 0.413 176.457 176.094 -0.082 0.000 1.059 188 V CA 0.109 62.390 62.300 -0.033 0.000 1.138 188 V CB 0.523 32.347 31.823 0.002 0.000 0.940 188 V HN 0.654 nan 8.190 nan 0.000 0.489 189 R N 2.843 123.293 120.500 -0.084 0.000 2.686 189 R HA 0.633 4.974 4.340 0.000 0.000 0.286 189 R C -0.661 175.589 176.300 -0.083 0.000 0.969 189 R CA -0.532 55.455 56.100 -0.188 0.000 0.898 189 R CB 1.665 31.849 30.300 -0.193 0.000 1.183 189 R HN 0.632 nan 8.270 nan 0.000 0.456 190 F N -0.164 119.778 119.950 -0.014 0.000 2.378 190 F HA 0.530 5.058 4.527 0.001 0.000 0.325 190 F C 0.196 175.990 175.800 -0.009 0.000 1.097 190 F CA -1.130 56.865 58.000 -0.008 0.000 1.079 190 F CB 0.617 39.611 39.000 -0.009 0.000 1.240 190 F HN 0.171 nan 8.300 nan 0.000 0.519 191 N N 2.030 120.909 118.700 0.299 0.000 2.497 191 N HA 0.157 4.898 4.740 0.000 0.000 0.268 191 N C -0.705 174.962 175.510 0.262 0.000 1.171 191 N CA -0.110 53.053 53.050 0.188 0.000 0.948 191 N CB 0.651 39.207 38.487 0.116 0.000 1.069 191 N HN 0.558 nan 8.380 nan 0.000 0.460 192 R N 2.674 123.267 120.500 0.156 0.000 2.288 192 R HA 0.331 4.671 4.340 0.000 0.000 0.326 192 R C -1.921 174.424 176.300 0.076 0.000 0.959 192 R CA -1.408 54.777 56.100 0.142 0.000 0.834 192 R CB 1.004 31.367 30.300 0.106 0.000 1.157 192 R HN 0.407 nan 8.270 nan 0.000 0.470 193 P HA 0.106 nan 4.420 nan 0.000 0.271 193 P C -0.551 176.770 177.300 0.034 0.000 1.220 193 P CA -0.265 62.859 63.100 0.039 0.000 0.768 193 P CB 1.082 32.800 31.700 0.030 0.000 0.848 194 A N 3.624 126.459 122.820 0.026 0.000 2.386 194 A HA 0.269 4.589 4.320 0.000 0.000 0.248 194 A C 0.361 177.960 177.584 0.024 0.000 1.082 194 A CA -0.611 51.440 52.037 0.023 0.000 0.789 194 A CB 0.193 19.201 19.000 0.014 0.000 1.025 194 A HN 0.446 nan 8.150 nan 0.000 0.490 195 V N 2.944 122.875 119.914 0.029 0.000 2.529 195 V HA 0.096 4.216 4.120 0.000 0.000 0.292 195 V C 0.399 176.504 176.094 0.017 0.000 1.028 195 V CA 0.148 62.465 62.300 0.028 0.000 1.074 195 V CB 0.315 32.162 31.823 0.040 0.000 0.958 195 V HN 0.842 nan 8.190 nan 0.000 0.481 196 E N 3.562 123.770 120.200 0.014 0.000 2.204 196 E HA 0.352 4.702 4.350 0.000 0.000 0.276 196 E C -0.483 176.120 176.600 0.006 0.000 0.974 196 E CA -0.590 55.816 56.400 0.009 0.000 0.815 196 E CB 1.842 31.547 29.700 0.009 0.000 1.119 196 E HN 0.564 nan 8.360 nan 0.000 0.393 197 Q N 1.400 121.202 119.800 0.002 0.000 2.243 197 Q HA 0.187 4.527 4.340 0.000 0.000 0.252 197 Q C -0.920 175.080 176.000 0.000 0.000 0.909 197 Q CA -0.085 55.718 55.803 -0.000 0.000 0.922 197 Q CB 1.193 29.929 28.738 -0.004 0.000 1.215 197 Q HN 0.330 nan 8.270 nan 0.000 0.427 198 D N 1.800 122.200 120.400 0.000 0.000 2.517 198 D HA 0.320 4.960 4.640 0.000 0.000 0.263 198 D C 0.535 176.835 176.300 -0.001 0.000 1.233 198 D CA 0.567 54.568 54.000 0.001 0.000 0.849 198 D CB 0.138 40.939 40.800 0.003 0.000 1.261 198 D HN 0.789 nan 8.370 nan 0.000 0.516 199 G N 3.304 112.103 108.800 -0.002 0.000 2.557 199 G HA2 -0.312 3.648 3.960 0.000 0.000 0.292 199 G HA3 -0.312 3.648 3.960 0.000 0.000 0.292 199 G C 0.735 175.633 174.900 -0.005 0.000 1.162 199 G CA 0.159 45.257 45.100 -0.003 0.000 0.964 199 G HN 0.428 nan 8.290 nan 0.000 0.541 200 E N 2.109 122.306 120.200 -0.005 0.000 2.474 200 E HA 0.507 4.857 4.350 0.000 0.000 0.195 200 E C 1.232 177.828 176.600 -0.006 0.000 1.039 200 E CA 0.740 57.136 56.400 -0.006 0.000 0.881 200 E CB 0.456 30.152 29.700 -0.007 0.000 0.970 200 E HN 0.819 nan 8.360 nan 0.000 0.486 201 A N 0.610 123.428 122.820 -0.003 0.000 2.269 201 A HA 0.684 5.004 4.320 0.000 0.000 0.319 201 A C -0.381 177.202 177.584 -0.001 0.000 1.110 201 A CA -0.454 51.583 52.037 -0.001 0.000 0.847 201 A CB 0.716 19.718 19.000 0.003 0.000 1.161 201 A HN 0.145 nan 8.150 nan 0.000 0.497 202 L N 0.941 122.164 121.223 0.000 0.000 2.362 202 L HA 0.519 4.860 4.340 0.000 0.000 0.275 202 L C -1.127 175.749 176.870 0.009 0.000 0.998 202 L CA -0.771 54.071 54.840 0.003 0.000 0.820 202 L CB 2.098 44.156 42.059 -0.001 0.000 1.270 202 L HN 0.394 nan 8.230 nan 0.000 0.415 203 V N 2.660 122.582 119.914 0.012 0.000 2.326 203 V HA 0.711 4.831 4.120 0.000 0.000 0.281 203 V C 0.436 176.541 176.094 0.019 0.000 1.015 203 V CA -0.218 62.091 62.300 0.016 0.000 0.823 203 V CB 0.891 32.722 31.823 0.013 0.000 1.009 203 V HN 0.947 nan 8.190 nan 0.000 0.436 204 G N 3.006 111.819 108.800 0.022 0.000 3.264 204 G HA2 0.778 4.738 3.960 0.000 0.000 0.168 204 G HA3 0.778 4.738 3.960 0.000 0.000 0.168 204 G C -1.132 173.781 174.900 0.021 0.000 1.145 204 G CA -0.561 44.553 45.100 0.023 0.000 0.855 204 G HN 0.602 nan 8.290 nan 0.000 0.629 205 V N -1.242 118.682 119.914 0.018 0.000 3.147 205 V HA 0.535 4.656 4.120 0.000 0.000 0.306 205 V C -0.927 175.175 176.094 0.013 0.000 1.209 205 V CA -0.691 61.618 62.300 0.015 0.000 1.023 205 V CB 2.223 34.050 31.823 0.008 0.000 1.059 205 V HN 0.525 nan 8.190 nan 0.000 0.435 206 V N 4.425 124.350 119.914 0.019 0.000 2.415 206 V HA 0.212 4.332 4.120 0.000 0.000 0.267 206 V C 1.317 177.415 176.094 0.006 0.000 1.042 206 V CA 0.975 63.288 62.300 0.022 0.000 1.000 206 V CB 0.831 32.671 31.823 0.030 0.000 1.015 206 V HN 1.094 nan 8.190 nan 0.000 0.478 207 S N 3.545 119.247 115.700 0.003 0.000 2.478 207 S HA 0.486 4.956 4.470 0.000 0.000 0.222 207 S C 0.642 175.235 174.600 -0.012 0.000 1.008 207 S CA 0.355 58.541 58.200 -0.023 0.000 0.928 207 S CB 0.394 63.550 63.200 -0.072 0.000 0.781 207 S HN 1.137 nan 8.310 nan 0.000 0.518 208 A N 0.752 123.581 122.820 0.017 0.000 2.605 208 A HA 0.630 4.951 4.320 0.000 0.000 0.294 208 A C -1.309 176.179 177.584 -0.160 0.000 1.062 208 A CA -0.815 51.189 52.037 -0.055 0.000 0.682 208 A CB 0.740 19.721 19.000 -0.032 0.000 1.278 208 A HN 0.175 nan 8.150 nan 0.000 0.410 209 I N 1.749 122.157 120.570 -0.270 0.000 2.365 209 I HA 0.238 4.408 4.170 0.000 0.000 0.291 209 I C -0.165 175.499 176.117 -0.755 0.000 1.004 209 I CA -0.195 60.835 61.300 -0.449 0.000 1.311 209 I CB 1.217 38.987 38.000 -0.384 0.000 1.401 209 I HN 0.746 nan 8.210 nan 0.000 0.491 210 D N 6.545 126.451 120.400 -0.823 0.000 2.435 210 D HA 0.084 4.725 4.640 0.000 0.000 0.230 210 D C 0.054 176.107 176.300 -0.411 0.000 1.215 210 D CA -0.053 53.451 54.000 -0.827 0.000 0.947 210 D CB 0.144 40.342 40.800 -1.004 0.000 1.048 210 D HN 0.253 nan 8.370 nan 0.000 0.512 211 H N 3.764 122.745 119.070 -0.149 0.000 2.562 211 H HA 0.200 4.756 4.556 0.000 0.000 0.352 211 H C -1.386 173.775 175.328 -0.278 0.000 1.125 211 H CA -1.556 54.432 56.048 -0.099 0.000 1.379 211 H CB 0.957 30.676 29.762 -0.072 0.000 1.464 211 H HN 0.440 nan 8.280 nan 0.000 0.563 212 P HA 0.070 nan 4.420 nan 0.000 0.262 212 P C 0.566 177.759 177.300 -0.180 0.000 1.304 212 P CA 0.247 63.186 63.100 -0.267 0.000 0.859 212 P CB 0.092 31.541 31.700 -0.419 0.000 1.310 213 F N 0.407 120.401 119.950 0.074 0.000 2.416 213 F HA 0.311 4.838 4.527 -0.000 0.000 0.296 213 F C 1.878 177.515 175.800 -0.272 0.000 1.099 213 F CA 0.804 58.771 58.000 -0.055 0.000 1.427 213 F CB -1.172 37.746 39.000 -0.137 0.000 1.079 213 F HN 0.051 nan 8.300 nan 0.000 0.536 214 G N 1.164 109.763 108.800 -0.335 0.000 2.198 214 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 214 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 214 G C -0.183 174.476 174.900 -0.400 0.000 1.042 214 G CA -0.228 44.331 45.100 -0.902 0.000 0.791 214 G HN 0.288 nan 8.290 nan 0.000 0.502 215 N N -0.712 117.887 118.700 -0.168 0.000 2.482 215 N HA 0.398 5.138 4.740 0.000 0.000 0.260 215 N C 0.267 175.723 175.510 -0.090 0.000 1.236 215 N CA -0.072 52.978 53.050 0.000 0.000 0.938 215 N CB 1.636 40.281 38.487 0.263 0.000 1.128 215 N HN 0.114 nan 8.380 nan 0.000 0.448 216 V N 2.018 121.961 119.914 0.049 0.000 2.347 216 V HA 0.243 4.363 4.120 0.000 0.000 0.280 216 V C -0.623 175.612 176.094 0.235 0.000 1.021 216 V CA -0.764 61.555 62.300 0.033 0.000 0.847 216 V CB 0.405 32.225 31.823 -0.004 0.000 0.990 216 V HN 0.511 nan 8.190 nan 0.000 0.444 217 W N 3.423 124.681 121.300 -0.071 0.000 2.433 217 W HA 0.629 5.290 4.660 0.000 0.000 0.315 217 W C 0.709 177.165 176.519 -0.105 0.000 1.087 217 W CA -0.955 56.336 57.345 -0.091 0.000 1.205 217 W CB 1.519 30.935 29.460 -0.073 0.000 1.288 217 W HN 0.667 nan 8.180 nan 0.000 0.504 218 T N -0.515 114.086 114.554 0.078 0.000 2.936 218 T HA 0.237 4.587 4.350 0.000 0.000 0.282 218 T C 0.788 175.450 174.700 -0.062 0.000 1.003 218 T CA -0.733 61.374 62.100 0.013 0.000 1.005 218 T CB 1.268 70.142 68.868 0.009 0.000 1.097 218 T HN 0.372 nan 8.240 nan 0.000 0.532 219 N N 0.106 118.775 118.700 -0.051 0.000 2.383 219 N HA 0.076 4.816 4.740 0.000 0.000 0.192 219 N C -0.090 175.532 175.510 0.186 0.000 1.141 219 N CA -0.244 52.761 53.050 -0.075 0.000 0.851 219 N CB -0.589 37.864 38.487 -0.057 0.000 0.976 219 N HN 0.693 nan 8.380 nan 0.000 0.465 220 I N 1.637 122.313 120.570 0.178 0.000 2.308 220 I HA 0.047 4.217 4.170 0.000 0.000 0.293 220 I C 0.375 176.600 176.117 0.179 0.000 1.078 220 I CA -0.500 60.892 61.300 0.154 0.000 1.292 220 I CB -0.107 37.920 38.000 0.045 0.000 1.423 220 I HN 0.122 nan 8.210 nan 0.000 0.493 221 H N 5.454 124.547 119.070 0.038 0.000 2.551 221 H HA 0.154 4.710 4.556 0.000 0.000 0.358 221 H C 1.469 176.651 175.328 -0.243 0.000 1.151 221 H CA -0.102 55.773 56.048 -0.289 0.000 1.374 221 H CB 0.946 30.468 29.762 -0.399 0.000 1.473 221 H HN 0.516 nan 8.280 nan 0.000 0.574 222 R N 1.334 121.456 120.500 -0.631 0.000 2.140 222 R HA -0.223 4.117 4.340 0.000 0.000 0.250 222 R C 1.607 177.842 176.300 -0.108 0.000 1.150 222 R CA 2.362 58.239 56.100 -0.371 0.000 0.966 222 R CB -0.794 29.221 30.300 -0.474 0.000 0.869 222 R HN 0.838 nan 8.270 nan 0.000 0.445 223 T N -1.826 112.814 114.554 0.143 0.000 2.962 223 T HA -0.087 4.263 4.350 0.000 0.000 0.270 223 T C 1.308 176.003 174.700 -0.007 0.000 1.088 223 T CA 1.346 63.471 62.100 0.042 0.000 1.127 223 T CB -0.180 68.685 68.868 -0.004 0.000 0.883 223 T HN 0.317 nan 8.240 nan 0.000 0.493 224 D N 1.517 121.921 120.400 0.006 0.000 2.103 224 D HA 0.034 4.674 4.640 0.000 0.000 0.199 224 D C 2.253 178.531 176.300 -0.036 0.000 0.978 224 D CA 0.908 54.902 54.000 -0.011 0.000 0.829 224 D CB -0.197 40.611 40.800 0.012 0.000 0.981 224 D HN 0.385 nan 8.370 nan 0.000 0.464 225 L N 1.266 122.451 121.223 -0.064 0.000 2.012 225 L HA -0.197 4.143 4.340 0.000 0.000 0.210 225 L C 2.610 179.430 176.870 -0.083 0.000 1.073 225 L CA 1.529 56.317 54.840 -0.087 0.000 0.748 225 L CB -0.649 41.326 42.059 -0.140 0.000 0.891 225 L HN 0.143 nan 8.230 nan 0.000 0.431 226 E N 0.526 120.673 120.200 -0.089 0.000 2.274 226 E HA -0.244 4.106 4.350 0.000 0.000 0.194 226 E C 2.052 178.620 176.600 -0.055 0.000 0.996 226 E CA 0.735 57.089 56.400 -0.078 0.000 0.840 226 E CB -0.216 29.433 29.700 -0.085 0.000 0.772 226 E HN 0.410 nan 8.360 nan 0.000 0.491 227 K N 0.892 121.264 120.400 -0.047 0.000 2.365 227 K HA 0.015 4.335 4.320 0.000 0.000 0.199 227 K C 1.472 178.052 176.600 -0.032 0.000 1.045 227 K CA 0.894 57.160 56.287 -0.036 0.000 0.962 227 K CB 0.062 32.542 32.500 -0.032 0.000 0.759 227 K HN 0.196 nan 8.250 nan 0.000 0.469 228 A N -0.116 122.682 122.820 -0.035 0.000 2.348 228 A HA 0.303 4.623 4.320 0.000 0.000 0.224 228 A C 1.124 178.689 177.584 -0.031 0.000 1.227 228 A CA 0.523 52.542 52.037 -0.030 0.000 0.885 228 A CB 0.134 19.117 19.000 -0.029 0.000 0.933 228 A HN 0.434 nan 8.150 nan 0.000 0.506 229 G N -0.493 108.285 108.800 -0.037 0.000 2.159 229 G HA2 -0.224 3.736 3.960 0.000 0.000 0.256 229 G HA3 -0.224 3.736 3.960 0.000 0.000 0.256 229 G C 0.133 175.007 174.900 -0.042 0.000 0.977 229 G CA 0.308 45.387 45.100 -0.035 0.000 0.652 229 G HN 0.461 nan 8.290 nan 0.000 0.531 230 I N 1.160 121.696 120.570 -0.056 0.000 2.474 230 I HA 0.573 4.743 4.170 0.000 0.000 0.287 230 I C 1.025 177.080 176.117 -0.103 0.000 1.048 230 I CA 0.603 61.861 61.300 -0.069 0.000 1.383 230 I CB 1.381 39.337 38.000 -0.073 0.000 1.412 230 I HN 0.273 nan 8.210 nan 0.000 0.531 231 G N 3.928 112.667 108.800 -0.100 0.000 2.660 231 G HA2 0.417 4.377 3.960 0.000 0.000 0.290 231 G HA3 0.417 4.377 3.960 0.000 0.000 0.290 231 G C -1.492 173.356 174.900 -0.087 0.000 1.432 231 G CA -0.668 44.346 45.100 -0.144 0.000 0.807 231 G HN 0.234 nan 8.290 nan 0.000 0.485 232 Y N 0.455 120.730 120.300 -0.042 0.000 2.969 232 Y HA 0.226 4.776 4.550 0.000 0.000 0.339 232 Y C 1.828 177.713 175.900 -0.026 0.000 1.272 232 Y CA 2.070 60.149 58.100 -0.036 0.000 1.577 232 Y CB 0.556 38.993 38.460 -0.039 0.000 1.234 232 Y HN 1.573 nan 8.280 nan 0.000 0.590 233 G N 1.019 109.919 108.800 0.167 0.000 2.199 233 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 233 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 233 G C 0.335 175.265 174.900 0.049 0.000 0.982 233 G CA -0.175 44.975 45.100 0.082 0.000 0.632 233 G HN 1.145 nan 8.290 nan 0.000 0.529 234 A N 0.258 123.101 122.820 0.038 0.000 2.488 234 A HA 0.661 4.981 4.320 0.000 0.000 0.249 234 A C 0.737 178.334 177.584 0.022 0.000 1.083 234 A CA 0.280 52.327 52.037 0.016 0.000 0.768 234 A CB 0.142 19.138 19.000 -0.006 0.000 1.017 234 A HN 0.504 nan 8.150 nan 0.000 0.496 235 R N 1.541 122.053 120.500 0.020 0.000 2.351 235 R HA 0.400 4.741 4.340 0.000 0.000 0.318 235 R C -0.640 175.673 176.300 0.021 0.000 1.055 235 R CA 0.433 56.548 56.100 0.024 0.000 0.968 235 R CB 0.095 30.407 30.300 0.021 0.000 0.974 235 R HN 0.663 nan 8.270 nan 0.000 0.439 236 L N 3.060 124.300 121.223 0.029 0.000 2.334 236 L HA 0.554 4.895 4.340 0.000 0.000 0.276 236 L C 0.209 177.106 176.870 0.045 0.000 1.014 236 L CA -0.943 53.914 54.840 0.028 0.000 0.815 236 L CB 1.892 43.964 42.059 0.022 0.000 1.268 236 L HN 0.479 nan 8.230 nan 0.000 0.428 237 R N 3.119 123.644 120.500 0.041 0.000 2.295 237 R HA 0.555 4.895 4.340 0.000 0.000 0.324 237 R C -1.591 174.749 176.300 0.066 0.000 0.968 237 R CA -0.685 55.449 56.100 0.057 0.000 0.837 237 R CB 1.353 31.674 30.300 0.035 0.000 1.133 237 R HN 0.462 nan 8.270 nan 0.000 0.450 238 L N 4.124 125.415 121.223 0.113 0.000 2.342 238 L HA 0.421 4.761 4.340 0.000 0.000 0.276 238 L C -1.242 175.739 176.870 0.184 0.000 0.997 238 L CA 0.020 54.932 54.840 0.120 0.000 0.838 238 L CB 2.032 44.149 42.059 0.097 0.000 1.224 238 L HN 0.596 nan 8.230 nan 0.000 0.416 239 T N 6.416 121.039 114.554 0.117 0.000 2.733 239 T HA 0.524 4.874 4.350 0.000 0.000 0.294 239 T C 0.126 174.900 174.700 0.123 0.000 0.956 239 T CA -0.204 61.958 62.100 0.102 0.000 0.987 239 T CB 0.415 69.308 68.868 0.042 0.000 0.920 239 T HN 0.452 nan 8.240 nan 0.000 0.470 240 L N 2.652 123.985 121.223 0.183 0.000 2.344 240 L HA 0.378 4.719 4.340 0.000 0.000 0.272 240 L C 1.043 177.976 176.870 0.104 0.000 1.035 240 L CA -0.545 54.394 54.840 0.164 0.000 0.807 240 L CB 0.903 43.120 42.059 0.263 0.000 1.237 240 L HN 0.651 nan 8.230 nan 0.000 0.442 241 D N 1.353 121.802 120.400 0.083 0.000 3.070 241 D HA -0.230 4.410 4.640 0.000 0.000 0.220 241 D C 1.032 177.355 176.300 0.037 0.000 1.176 241 D CA 1.593 55.629 54.000 0.060 0.000 0.924 241 D CB -0.612 40.231 40.800 0.071 0.000 1.124 241 D HN 1.032 nan 8.370 nan 0.000 0.411 242 G N -1.927 106.892 108.800 0.032 0.000 2.299 242 G HA2 -0.326 3.634 3.960 0.000 0.000 0.237 242 G HA3 -0.326 3.634 3.960 0.000 0.000 0.237 242 G C 0.929 175.828 174.900 -0.001 0.000 1.027 242 G CA 1.047 46.156 45.100 0.016 0.000 0.619 242 G HN 1.454 nan 8.290 nan 0.000 0.513 243 V N -1.953 117.953 119.914 -0.012 0.000 3.330 243 V HA 0.693 4.813 4.120 0.000 0.000 0.309 243 V C 0.484 176.524 176.094 -0.090 0.000 1.481 243 V CA 0.207 62.483 62.300 -0.040 0.000 1.068 243 V CB 0.411 32.215 31.823 -0.032 0.000 0.935 243 V HN 0.348 nan 8.190 nan 0.000 0.453 244 L N 3.581 124.739 121.223 -0.109 0.000 2.506 244 L HA 0.502 4.842 4.340 0.000 0.000 0.247 244 L C -2.487 174.192 176.870 -0.318 0.000 1.141 244 L CA -1.400 53.273 54.840 -0.279 0.000 0.973 244 L CB 1.719 43.612 42.059 -0.277 0.000 1.319 244 L HN 0.034 nan 8.230 nan 0.000 0.455 245 P HA 0.076 nan 4.420 nan 0.000 0.244 245 P C -0.219 177.007 177.300 -0.123 0.000 1.769 245 P CA -0.166 62.863 63.100 -0.119 0.000 1.102 245 P CB -0.298 31.357 31.700 -0.076 0.000 1.937 246 F N 1.330 121.277 119.950 -0.004 0.000 2.553 246 F HA 0.104 4.632 4.527 0.002 0.000 0.356 246 F C 1.406 177.210 175.800 0.007 0.000 1.142 246 F CA 0.712 58.712 58.000 0.001 0.000 1.322 246 F CB 0.506 39.513 39.000 0.011 0.000 1.126 246 F HN 0.210 nan 8.300 nan 0.000 0.599 247 E N 1.602 121.930 120.200 0.213 0.000 2.241 247 E HA 0.734 5.084 4.350 0.000 0.000 0.263 247 E C -1.199 175.469 176.600 0.115 0.000 0.882 247 E CA -0.842 55.632 56.400 0.123 0.000 0.769 247 E CB 1.975 31.716 29.700 0.068 0.000 1.185 247 E HN 0.657 nan 8.360 nan 0.000 0.415 248 A N 3.669 126.544 122.820 0.091 0.000 2.599 248 A HA 0.611 4.931 4.320 0.000 0.000 0.294 248 A C -2.943 174.677 177.584 0.060 0.000 1.055 248 A CA -1.410 50.672 52.037 0.076 0.000 0.683 248 A CB 1.289 20.340 19.000 0.085 0.000 1.278 248 A HN 0.311 nan 8.150 nan 0.000 0.412 249 P HA 0.361 nan 4.420 nan 0.000 0.271 249 P C -0.417 176.925 177.300 0.070 0.000 1.218 249 P CA -0.292 62.840 63.100 0.054 0.000 0.780 249 P CB 0.460 32.189 31.700 0.049 0.000 0.901 250 L N 3.933 125.201 121.223 0.074 0.000 2.456 250 L HA 0.301 4.642 4.340 0.000 0.000 0.277 250 L C 0.056 177.068 176.870 0.238 0.000 1.124 250 L CA 0.825 55.728 54.840 0.106 0.000 0.880 250 L CB -0.903 41.168 42.059 0.020 0.000 1.192 250 L HN 0.475 nan 8.230 nan 0.000 0.463 251 T N 2.140 116.825 114.554 0.218 0.000 2.924 251 T HA 0.606 4.956 4.350 0.000 0.000 0.291 251 T C -2.158 172.619 174.700 0.128 0.000 1.045 251 T CA -1.800 60.377 62.100 0.127 0.000 1.015 251 T CB 1.692 70.569 68.868 0.015 0.000 1.103 251 T HN 0.324 nan 8.240 nan 0.000 0.496 252 P HA 0.130 nan 4.420 nan 0.000 0.219 252 P C 0.550 177.728 177.300 -0.205 0.000 1.150 252 P CA 0.826 63.794 63.100 -0.221 0.000 0.814 252 P CB 0.213 31.628 31.700 -0.475 0.000 0.787 253 T N -3.598 110.776 114.554 -0.300 0.000 2.778 253 T HA 0.384 4.735 4.350 0.000 0.000 0.293 253 T C 0.058 174.448 174.700 -0.516 0.000 1.144 253 T CA -0.610 61.155 62.100 -0.559 0.000 1.010 253 T CB 0.125 68.781 68.868 -0.353 0.000 1.325 253 T HN -0.327 nan 8.240 nan 0.000 0.515 254 F N 1.040 120.820 119.950 -0.283 0.000 2.146 254 F HA 0.173 4.700 4.527 0.000 0.000 0.298 254 F C 2.735 178.460 175.800 -0.127 0.000 1.096 254 F CA 1.026 58.887 58.000 -0.231 0.000 1.275 254 F CB -0.872 37.977 39.000 -0.252 0.000 1.008 254 F HN 0.611 nan 8.300 nan 0.000 0.480 255 A N -0.002 122.864 122.820 0.076 0.000 2.067 255 A HA -0.135 4.185 4.320 0.000 0.000 0.219 255 A C 1.589 179.175 177.584 0.004 0.000 1.158 255 A CA 1.573 53.632 52.037 0.036 0.000 0.661 255 A CB -0.744 18.269 19.000 0.022 0.000 0.801 255 A HN 0.281 nan 8.150 nan 0.000 0.452 256 D N 0.310 120.696 120.400 -0.024 0.000 2.378 256 D HA 0.055 4.696 4.640 0.000 0.000 0.222 256 D C 1.741 178.041 176.300 -0.001 0.000 0.980 256 D CA 0.996 54.981 54.000 -0.025 0.000 0.907 256 D CB -0.179 40.590 40.800 -0.053 0.000 0.899 256 D HN 0.487 nan 8.370 nan 0.000 0.527 257 A N 0.069 122.899 122.820 0.016 0.000 2.119 257 A HA 0.395 4.715 4.320 0.000 0.000 0.216 257 A C 1.685 179.288 177.584 0.031 0.000 1.152 257 A CA 1.301 53.358 52.037 0.033 0.000 0.708 257 A CB -0.129 18.903 19.000 0.053 0.000 0.805 257 A HN 0.321 nan 8.150 nan 0.000 0.460 258 G N -0.358 108.456 108.800 0.023 0.000 2.848 258 G HA2 -0.205 3.755 3.960 0.000 0.000 0.246 258 G HA3 -0.205 3.755 3.960 0.000 0.000 0.246 258 G C -0.316 174.598 174.900 0.023 0.000 1.374 258 G CA -0.105 45.007 45.100 0.020 0.000 0.982 258 G HN 0.454 nan 8.290 nan 0.000 0.563 259 E N 1.047 121.263 120.200 0.026 0.000 2.459 259 E HA 0.249 4.599 4.350 0.000 0.000 0.264 259 E C 0.868 177.485 176.600 0.029 0.000 1.055 259 E CA -0.006 56.409 56.400 0.026 0.000 0.957 259 E CB 0.495 30.213 29.700 0.029 0.000 0.952 259 E HN 0.523 nan 8.360 nan 0.000 0.448 260 I N 1.057 121.642 120.570 0.024 0.000 2.710 260 I HA -0.042 4.128 4.170 0.000 0.000 0.286 260 I C 1.619 177.756 176.117 0.034 0.000 1.181 260 I CA 1.644 62.957 61.300 0.022 0.000 1.430 260 I CB 0.059 38.068 38.000 0.015 0.000 1.367 260 I HN 0.816 nan 8.210 nan 0.000 0.577 261 G N 3.960 112.784 108.800 0.038 0.000 2.241 261 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 261 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 261 G C 0.325 175.271 174.900 0.076 0.000 0.998 261 G CA -0.392 44.744 45.100 0.060 0.000 0.621 261 G HN 0.564 nan 8.290 nan 0.000 0.519 262 N N 1.267 120.007 118.700 0.066 0.000 2.441 262 N HA 0.326 5.066 4.740 0.000 0.000 0.251 262 N C 0.842 176.401 175.510 0.083 0.000 1.242 262 N CA -0.147 52.948 53.050 0.074 0.000 0.898 262 N CB 0.390 38.914 38.487 0.061 0.000 1.100 262 N HN 0.242 nan 8.380 nan 0.000 0.443 263 I N 1.328 121.955 120.570 0.094 0.000 2.556 263 I HA 0.124 4.294 4.170 0.000 0.000 0.284 263 I C 0.675 176.842 176.117 0.083 0.000 1.114 263 I CA -0.279 61.071 61.300 0.083 0.000 1.418 263 I CB -0.464 37.603 38.000 0.111 0.000 1.394 263 I HN 0.402 nan 8.210 nan 0.000 0.552 264 A N 8.069 130.949 122.820 0.099 0.000 2.350 264 A HA 0.805 5.125 4.320 0.000 0.000 0.324 264 A C -0.496 177.195 177.584 0.178 0.000 1.118 264 A CA -0.587 51.523 52.037 0.123 0.000 0.783 264 A CB 1.204 20.264 19.000 0.100 0.000 1.236 264 A HN 0.625 nan 8.150 nan 0.000 0.457 265 I N 2.821 123.482 120.570 0.150 0.000 2.378 265 I HA 0.536 4.706 4.170 0.000 0.000 0.291 265 I C -0.483 175.738 176.117 0.173 0.000 0.992 265 I CA -0.478 60.891 61.300 0.115 0.000 1.154 265 I CB 1.143 39.165 38.000 0.036 0.000 1.315 265 I HN 0.871 nan 8.210 nan 0.000 0.448 266 Y N 4.567 124.835 120.300 -0.053 0.000 2.829 266 Y HA 0.750 5.300 4.550 0.000 0.000 0.322 266 Y C -1.778 174.064 175.900 -0.097 0.000 1.357 266 Y CA -1.435 56.628 58.100 -0.062 0.000 1.081 266 Y CB 1.227 39.590 38.460 -0.161 0.000 1.339 266 Y HN 0.195 nan 8.280 nan 0.000 0.469 267 L N 3.402 124.588 121.223 -0.062 0.000 2.305 267 L HA 0.399 4.739 4.340 0.000 0.000 0.284 267 L C -0.758 176.048 176.870 -0.107 0.000 1.013 267 L CA -0.885 53.822 54.840 -0.222 0.000 0.819 267 L CB 1.309 43.249 42.059 -0.198 0.000 1.227 267 L HN 0.798 nan 8.230 nan 0.000 0.417 268 N N 0.577 119.089 118.700 -0.313 0.000 2.347 268 N HA -0.018 4.723 4.740 0.000 0.000 0.253 268 N C 0.948 176.363 175.510 -0.158 0.000 1.274 268 N CA -0.197 52.743 53.050 -0.182 0.000 0.941 268 N CB 0.417 38.506 38.487 -0.663 0.000 1.200 268 N HN 0.503 nan 8.380 nan 0.000 0.514 269 S N -1.408 114.249 115.700 -0.072 0.000 2.595 269 S HA -0.026 4.445 4.470 0.000 0.000 0.235 269 S C 0.666 175.253 174.600 -0.022 0.000 0.974 269 S CA 0.037 58.240 58.200 0.005 0.000 0.942 269 S CB -0.393 62.873 63.200 0.110 0.000 0.766 269 S HN 0.548 nan 8.310 nan 0.000 0.536 270 R N -0.061 120.352 120.500 -0.145 0.000 2.404 270 R HA 0.339 4.680 4.340 0.000 0.000 0.237 270 R C 1.561 177.746 176.300 -0.192 0.000 0.907 270 R CA 0.545 56.609 56.100 -0.060 0.000 1.063 270 R CB -0.575 29.733 30.300 0.013 0.000 1.134 270 R HN 0.571 nan 8.270 nan 0.000 0.529 271 G N 0.983 109.587 108.800 -0.326 0.000 2.141 271 G HA2 -0.284 3.677 3.960 0.000 0.000 0.231 271 G HA3 -0.284 3.677 3.960 0.000 0.000 0.231 271 G C -0.441 173.937 174.900 -0.870 0.000 0.984 271 G CA -0.142 44.605 45.100 -0.588 0.000 0.660 271 G HN 0.274 nan 8.290 nan 0.000 0.525 272 Y N -0.892 119.107 120.300 -0.501 0.000 2.387 272 Y HA 0.635 5.186 4.550 0.001 0.000 0.330 272 Y C 0.719 176.352 175.900 -0.444 0.000 1.133 272 Y CA -1.168 56.668 58.100 -0.439 0.000 1.152 272 Y CB 1.364 39.620 38.460 -0.341 0.000 1.215 272 Y HN 0.179 nan 8.280 nan 0.000 0.466 273 L N 2.746 123.864 121.223 -0.175 0.000 2.584 273 L HA 0.150 4.490 4.340 0.000 0.000 0.272 273 L C -0.335 176.372 176.870 -0.272 0.000 1.195 273 L CA 0.973 55.674 54.840 -0.231 0.000 0.920 273 L CB -0.439 41.538 42.059 -0.137 0.000 1.173 273 L HN 0.618 nan 8.230 nan 0.000 0.489 274 S N 5.291 120.697 115.700 -0.489 0.000 2.667 274 S HA 0.735 5.205 4.470 0.000 0.000 0.292 274 S C -0.969 173.394 174.600 -0.396 0.000 1.126 274 S CA -0.629 57.283 58.200 -0.481 0.000 0.881 274 S CB 1.878 64.639 63.200 -0.731 0.000 1.132 274 S HN 0.666 nan 8.310 nan 0.000 0.492 275 I N 0.612 121.121 120.570 -0.102 0.000 2.656 275 I HA 0.789 4.959 4.170 0.000 0.000 0.292 275 I C -1.141 175.066 176.117 0.149 0.000 1.144 275 I CA -0.307 60.993 61.300 0.001 0.000 1.038 275 I CB 1.492 39.380 38.000 -0.188 0.000 1.244 275 I HN 0.888 nan 8.210 nan 0.000 0.420 276 A N 6.424 129.373 122.820 0.215 0.000 2.557 276 A HA 0.768 5.088 4.320 0.000 0.000 0.292 276 A C -1.515 176.146 177.584 0.128 0.000 1.139 276 A CA -0.820 51.343 52.037 0.211 0.000 0.665 276 A CB 1.602 20.865 19.000 0.437 0.000 1.285 276 A HN 0.688 nan 8.150 nan 0.000 0.433 277 R N 0.490 121.043 120.500 0.088 0.000 2.532 277 R HA 0.393 4.733 4.340 0.000 0.000 0.295 277 R C -0.602 175.720 176.300 0.037 0.000 0.968 277 R CA -0.884 55.257 56.100 0.068 0.000 0.916 277 R CB 1.166 31.501 30.300 0.058 0.000 1.124 277 R HN 0.703 nan 8.270 nan 0.000 0.463 278 N N 1.759 120.492 118.700 0.055 0.000 2.416 278 N HA 0.008 4.748 4.740 0.000 0.000 0.271 278 N C -0.125 175.360 175.510 -0.042 0.000 1.245 278 N CA 0.808 53.875 53.050 0.028 0.000 0.940 278 N CB 0.446 38.966 38.487 0.054 0.000 1.175 278 N HN 0.772 nan 8.380 nan 0.000 0.483 279 A N 1.885 124.616 122.820 -0.149 0.000 2.745 279 A HA 0.088 4.408 4.320 0.000 0.000 0.296 279 A C 0.206 177.754 177.584 -0.059 0.000 1.500 279 A CA 1.211 53.171 52.037 -0.128 0.000 0.766 279 A CB -1.961 16.994 19.000 -0.075 0.000 1.030 279 A HN 1.343 nan 8.150 nan 0.000 0.489 280 A N -1.051 121.735 122.820 -0.057 0.000 2.610 280 A HA 0.792 5.112 4.320 0.000 0.000 0.291 280 A C -0.052 177.522 177.584 -0.018 0.000 1.086 280 A CA 0.343 52.374 52.037 -0.009 0.000 0.677 280 A CB 0.446 19.459 19.000 0.021 0.000 1.278 280 A HN 1.269 nan 8.150 nan 0.000 0.414 281 S N 0.410 116.106 115.700 -0.007 0.000 2.523 281 S HA 0.335 4.805 4.470 0.000 0.000 0.275 281 S C 0.930 175.496 174.600 -0.057 0.000 1.281 281 S CA -0.341 57.812 58.200 -0.078 0.000 1.050 281 S CB 1.067 64.227 63.200 -0.066 0.000 0.937 281 S HN 0.826 nan 8.310 nan 0.000 0.492 282 L N 4.763 125.938 121.223 -0.081 0.000 2.189 282 L HA 0.293 4.633 4.340 0.000 0.000 0.199 282 L C 2.218 179.100 176.870 0.020 0.000 1.074 282 L CA 1.701 56.565 54.840 0.040 0.000 0.783 282 L CB -1.140 40.923 42.059 0.007 0.000 0.955 282 L HN 0.725 nan 8.230 nan 0.000 0.460 283 A N -0.881 121.824 122.820 -0.192 0.000 1.877 283 A HA -0.207 4.113 4.320 0.000 0.000 0.216 283 A C 2.113 179.640 177.584 -0.095 0.000 1.186 283 A CA 1.891 53.834 52.037 -0.157 0.000 0.620 283 A CB -1.069 17.759 19.000 -0.286 0.000 0.822 283 A HN 0.521 nan 8.150 nan 0.000 0.443 284 Y N 0.098 120.336 120.300 -0.103 0.000 2.114 284 Y HA -0.071 4.479 4.550 -0.000 0.000 0.284 284 Y C -0.098 175.609 175.900 -0.321 0.000 1.143 284 Y CA 1.313 59.282 58.100 -0.218 0.000 1.135 284 Y CB -2.234 36.126 38.460 -0.167 0.000 0.980 284 Y HN 0.293 nan 8.280 nan 0.000 0.499 285 P HA -0.119 nan 4.420 nan 0.000 0.225 285 P C 0.371 177.373 177.300 -0.496 0.000 1.148 285 P CA 1.593 64.412 63.100 -0.469 0.000 0.779 285 P CB -0.193 31.030 31.700 -0.795 0.000 0.780 286 Y N -3.859 116.529 120.300 0.148 0.000 2.481 286 Y HA 0.267 4.816 4.550 -0.001 0.000 0.247 286 Y C 0.354 176.403 175.900 0.249 0.000 1.151 286 Y CA -0.539 57.673 58.100 0.186 0.000 1.238 286 Y CB -1.140 37.409 38.460 0.148 0.000 1.179 286 Y HN -0.031 nan 8.280 nan 0.000 0.524 287 H N -0.687 118.471 119.070 0.147 0.000 2.839 287 H HA -0.142 4.416 4.556 0.002 0.000 0.298 287 H C -0.445 174.966 175.328 0.138 0.000 1.224 287 H CA 0.038 56.165 56.048 0.132 0.000 1.144 287 H CB -1.860 27.961 29.762 0.098 0.000 1.372 287 H HN 0.230 nan 8.280 nan 0.000 0.408 288 L N 0.562 121.901 121.223 0.193 0.000 2.416 288 L HA 0.212 4.552 4.340 0.000 0.000 0.272 288 L C 0.730 177.664 176.870 0.106 0.000 1.161 288 L CA 0.492 55.423 54.840 0.152 0.000 0.845 288 L CB 0.561 42.703 42.059 0.139 0.000 1.119 288 L HN 0.110 nan 8.230 nan 0.000 0.464 289 K N 2.597 123.053 120.400 0.093 0.000 2.426 289 K HA 0.271 4.591 4.320 0.000 0.000 0.251 289 K C -0.814 175.814 176.600 0.046 0.000 0.941 289 K CA -0.944 55.387 56.287 0.074 0.000 0.808 289 K CB 2.282 34.836 32.500 0.089 0.000 1.265 289 K HN 0.505 nan 8.250 nan 0.000 0.432 290 E N 0.015 120.232 120.200 0.028 0.000 2.708 290 E HA -0.074 4.276 4.350 0.000 0.000 0.260 290 E C 0.661 177.271 176.600 0.018 0.000 0.937 290 E CA 1.762 58.169 56.400 0.011 0.000 0.953 290 E CB 0.053 29.754 29.700 0.002 0.000 0.915 290 E HN 0.800 nan 8.360 nan 0.000 0.487 291 G N 3.494 112.301 108.800 0.012 0.000 2.194 291 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 291 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 291 G C 0.271 175.185 174.900 0.024 0.000 0.987 291 G CA 0.141 45.249 45.100 0.014 0.000 0.635 291 G HN 0.506 nan 8.290 nan 0.000 0.520 292 M N 2.513 122.134 119.600 0.035 0.000 2.217 292 M HA 0.419 4.899 4.480 0.000 0.000 0.354 292 M C 1.381 177.705 176.300 0.040 0.000 1.225 292 M CA 0.222 55.549 55.300 0.044 0.000 1.137 292 M CB 1.075 33.712 32.600 0.061 0.000 1.576 292 M HN 0.545 nan 8.290 nan 0.000 0.461 293 S N 2.196 117.919 115.700 0.039 0.000 2.563 293 S HA 0.470 4.940 4.470 0.000 0.000 0.284 293 S C -0.250 174.377 174.600 0.045 0.000 1.331 293 S CA -0.795 57.427 58.200 0.036 0.000 1.047 293 S CB 0.610 63.828 63.200 0.031 0.000 0.859 293 S HN 0.774 nan 8.310 nan 0.000 0.514 294 A N 2.587 125.431 122.820 0.039 0.000 2.357 294 A HA 0.677 4.998 4.320 0.000 0.000 0.295 294 A C -0.187 177.419 177.584 0.036 0.000 1.121 294 A CA -0.882 51.182 52.037 0.044 0.000 0.742 294 A CB 1.047 20.069 19.000 0.036 0.000 1.181 294 A HN 0.933 nan 8.150 nan 0.000 0.454 295 R N 2.245 122.770 120.500 0.040 0.000 2.494 295 R HA 0.733 5.074 4.340 0.000 0.000 0.305 295 R C -1.961 174.358 176.300 0.032 0.000 0.959 295 R CA -0.359 55.759 56.100 0.031 0.000 0.864 295 R CB 1.857 32.173 30.300 0.027 0.000 1.159 295 R HN 0.610 nan 8.270 nan 0.000 0.446 296 V N 4.516 124.442 119.914 0.019 0.000 2.789 296 V HA 0.568 4.689 4.120 0.000 0.000 0.311 296 V C -1.477 174.621 176.094 0.007 0.000 1.073 296 V CA -0.234 62.075 62.300 0.015 0.000 0.921 296 V CB 1.955 33.778 31.823 0.000 0.000 1.009 296 V HN 1.035 nan 8.190 nan 0.000 0.426 297 E N 5.140 125.345 120.200 0.008 0.000 2.388 297 E HA 0.713 5.063 4.350 0.000 0.000 0.280 297 E C -0.813 175.789 176.600 0.005 0.000 1.019 297 E CA -0.771 55.630 56.400 0.003 0.000 0.806 297 E CB 1.905 31.608 29.700 0.005 0.000 1.246 297 E HN 0.898 nan 8.360 nan 0.000 0.443 298 A N 0.000 122.820 122.820 -0.000 0.000 2.254 298 A HA 0.000 4.320 4.320 0.000 0.000 0.244 298 A CA 0.000 52.038 52.037 0.002 0.000 0.836 298 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486