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 2c2w_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 0.000 176.300 176.300 -0.001 0.000 0.893 8 R CA 0.000 56.101 56.100 0.001 0.000 0.921 8 R CB 0.000 30.305 30.300 0.009 0.000 0.687 9 P HA 0.300 nan 4.420 nan 0.000 0.271 9 P C -0.429 176.855 177.300 -0.026 0.000 1.216 9 P CA -0.200 62.883 63.100 -0.028 0.000 0.776 9 P CB 0.804 32.479 31.700 -0.042 0.000 0.881 10 I N 2.894 123.442 120.570 -0.037 0.000 2.509 10 I HA 0.413 4.585 4.170 0.004 0.000 0.293 10 I C -0.077 175.965 176.117 -0.124 0.000 1.020 10 I CA -0.841 60.442 61.300 -0.029 0.000 1.088 10 I CB 1.712 39.756 38.000 0.073 0.000 1.267 10 I HN 0.138 nan 8.210 nan 0.000 0.430 11 I N 5.039 125.532 120.570 -0.128 0.000 2.406 11 I HA 0.534 4.707 4.170 0.004 0.000 0.290 11 I C 0.066 176.111 176.117 -0.121 0.000 0.999 11 I CA -0.458 60.731 61.300 -0.186 0.000 1.124 11 I CB 1.864 39.745 38.000 -0.198 0.000 1.289 11 I HN 0.588 nan 8.210 nan 0.000 0.441 12 A N 6.637 129.311 122.820 -0.244 0.000 2.276 12 A HA 0.663 4.985 4.320 0.004 0.000 0.316 12 A C -1.119 176.548 177.584 0.138 0.000 1.229 12 A CA -0.255 51.727 52.037 -0.091 0.000 0.851 12 A CB 0.547 19.288 19.000 -0.431 0.000 1.165 12 A HN 0.521 nan 8.150 nan 0.000 0.513 13 F N 4.363 124.328 119.950 0.026 0.000 2.460 13 F HA 0.612 5.142 4.527 0.004 0.000 0.341 13 F C -0.617 175.190 175.800 0.013 0.000 1.130 13 F CA -1.713 56.336 58.000 0.082 0.000 0.962 13 F CB 1.724 40.815 39.000 0.151 0.000 1.171 13 F HN 0.479 nan 8.300 nan 0.000 0.436 14 M N 6.641 126.280 119.600 0.065 0.000 2.190 14 M HA 0.483 4.966 4.480 0.004 0.000 0.312 14 M C -1.184 175.059 176.300 -0.094 0.000 0.990 14 M CA 0.031 55.236 55.300 -0.157 0.000 0.927 14 M CB 1.249 33.880 32.600 0.051 0.000 1.571 14 M HN 0.763 nan 8.290 nan 0.000 0.427 15 S N 2.794 118.389 115.700 -0.175 0.000 2.720 15 S HA 0.633 5.105 4.470 0.004 0.000 0.287 15 S C -0.409 174.229 174.600 0.063 0.000 1.168 15 S CA -0.496 57.732 58.200 0.047 0.000 0.832 15 S CB 1.737 64.970 63.200 0.055 0.000 1.166 15 S HN 0.668 nan 8.310 nan 0.000 0.493 16 D N -0.043 120.400 120.400 0.072 0.000 2.463 16 D HA 0.194 4.836 4.640 0.004 0.000 0.224 16 D C 1.074 177.357 176.300 -0.028 0.000 1.174 16 D CA -0.261 53.732 54.000 -0.011 0.000 0.829 16 D CB -0.500 40.244 40.800 -0.093 0.000 0.993 16 D HN 0.466 nan 8.370 nan 0.000 0.497 17 L N 0.044 121.281 121.223 0.024 0.000 2.478 17 L HA 0.242 4.585 4.340 0.004 0.000 0.223 17 L C 1.409 178.249 176.870 -0.050 0.000 1.140 17 L CA 0.526 55.362 54.840 -0.006 0.000 0.842 17 L CB -0.655 41.429 42.059 0.040 0.000 0.953 17 L HN 0.337 nan 8.230 nan 0.000 0.452 18 G N 0.481 109.260 108.800 -0.035 0.000 2.782 18 G HA2 -0.275 3.688 3.960 0.004 0.000 0.228 18 G HA3 -0.275 3.688 3.960 0.004 0.000 0.228 18 G C 0.252 175.121 174.900 -0.051 0.000 1.372 18 G CA -0.115 44.962 45.100 -0.039 0.000 0.862 18 G HN 0.241 nan 8.290 nan 0.000 0.547 19 T N -4.014 110.516 114.554 -0.040 0.000 3.380 19 T HA 0.509 4.862 4.350 0.004 0.000 0.289 19 T C 1.307 175.987 174.700 -0.035 0.000 1.012 19 T CA 1.066 63.141 62.100 -0.040 0.000 0.944 19 T CB 0.140 68.999 68.868 -0.014 0.000 1.172 19 T HN 1.707 nan 8.240 nan 0.000 0.502 20 T N -1.838 112.693 114.554 -0.038 0.000 3.023 20 T HA 0.255 4.608 4.350 0.004 0.000 0.253 20 T C 0.360 175.045 174.700 -0.026 0.000 1.038 20 T CA 0.186 62.267 62.100 -0.033 0.000 0.962 20 T CB 0.109 68.954 68.868 -0.038 0.000 1.018 20 T HN 0.574 nan 8.240 nan 0.000 0.521 21 D N 0.941 121.326 120.400 -0.025 0.000 2.801 21 D HA 0.193 4.835 4.640 0.004 0.000 0.277 21 D C -0.174 176.128 176.300 0.003 0.000 1.125 21 D CA -0.483 53.510 54.000 -0.013 0.000 1.102 21 D CB 0.226 41.014 40.800 -0.019 0.000 1.400 21 D HN 0.036 nan 8.370 nan 0.000 0.601 22 D N -0.914 119.499 120.400 0.022 0.000 2.328 22 D HA 0.038 4.681 4.640 0.004 0.000 0.226 22 D C 0.845 177.203 176.300 0.097 0.000 1.066 22 D CA -0.042 53.988 54.000 0.050 0.000 0.861 22 D CB 0.005 40.836 40.800 0.053 0.000 0.912 22 D HN 0.164 nan 8.370 nan 0.000 0.521 23 S N 0.107 115.864 115.700 0.095 0.000 2.348 23 S HA -0.121 4.351 4.470 0.004 0.000 0.221 23 S C 2.171 176.937 174.600 0.275 0.000 1.033 23 S CA 0.992 59.325 58.200 0.222 0.000 1.010 23 S CB -0.270 62.988 63.200 0.098 0.000 0.891 23 S HN 0.220 nan 8.310 nan 0.000 0.442 24 V N 2.045 122.026 119.914 0.112 0.000 2.343 24 V HA -0.187 3.936 4.120 0.004 0.000 0.247 24 V C 2.634 178.823 176.094 0.158 0.000 1.051 24 V CA 1.628 63.985 62.300 0.096 0.000 1.036 24 V CB -1.230 30.438 31.823 -0.258 0.000 0.654 24 V HN 0.541 nan 8.190 nan 0.000 0.451 25 A N -0.787 122.098 122.820 0.107 0.000 1.933 25 A HA -0.293 4.030 4.320 0.004 0.000 0.218 25 A C 2.176 179.821 177.584 0.102 0.000 1.175 25 A CA 1.921 54.022 52.037 0.106 0.000 0.628 25 A CB -0.475 18.570 19.000 0.075 0.000 0.814 25 A HN 0.629 nan 8.150 nan 0.000 0.444 26 Q N -0.964 118.903 119.800 0.112 0.000 2.096 26 Q HA -0.207 4.135 4.340 0.004 0.000 0.204 26 Q C 2.336 178.337 176.000 0.001 0.000 0.982 26 Q CA 1.744 57.591 55.803 0.074 0.000 0.850 26 Q CB -0.492 28.324 28.738 0.130 0.000 0.901 26 Q HN 0.783 nan 8.270 nan 0.000 0.422 27 C N 0.676 119.983 119.300 0.010 0.000 2.453 27 C HA -0.097 4.366 4.460 0.004 0.000 0.277 27 C C 2.432 177.343 174.990 -0.131 0.000 1.262 27 C CA 0.625 59.583 59.018 -0.101 0.000 1.718 27 C CB -0.633 27.089 27.740 -0.031 0.000 2.031 27 C HN 0.466 nan 8.230 nan 0.000 0.480 28 K N 0.734 121.128 120.400 -0.010 0.000 2.057 28 K HA -0.067 4.255 4.320 0.004 0.000 0.207 28 K C 2.274 178.937 176.600 0.105 0.000 1.049 28 K CA 1.594 57.886 56.287 0.008 0.000 0.931 28 K CB -0.588 32.032 32.500 0.200 0.000 0.714 28 K HN 0.581 nan 8.250 nan 0.000 0.440 29 G N 1.801 110.683 108.800 0.136 0.000 2.491 29 G HA2 -0.270 3.692 3.960 0.004 0.000 0.218 29 G HA3 -0.270 3.692 3.960 0.004 0.000 0.218 29 G C 1.489 176.426 174.900 0.062 0.000 1.180 29 G CA 0.926 46.107 45.100 0.136 0.000 0.774 29 G HN 0.117 nan 8.290 nan 0.000 0.562 30 L N -0.324 120.879 121.223 -0.033 0.000 2.093 30 L HA -0.019 4.324 4.340 0.004 0.000 0.208 30 L C 3.103 179.880 176.870 -0.156 0.000 1.085 30 L CA 0.849 55.633 54.840 -0.095 0.000 0.755 30 L CB -0.305 41.675 42.059 -0.133 0.000 0.904 30 L HN 0.240 nan 8.230 nan 0.000 0.435 31 M N -1.564 117.903 119.600 -0.222 0.000 2.080 31 M HA -0.245 4.237 4.480 0.004 0.000 0.260 31 M C 2.271 178.378 176.300 -0.321 0.000 1.068 31 M CA 2.040 57.135 55.300 -0.342 0.000 1.109 31 M CB -0.449 31.858 32.600 -0.488 0.000 1.342 31 M HN 0.121 nan 8.290 nan 0.000 0.405 32 Y N -0.367 119.875 120.300 -0.096 0.000 2.314 32 Y HA -0.107 4.446 4.550 0.004 0.000 0.293 32 Y C 2.745 178.599 175.900 -0.077 0.000 1.129 32 Y CA 1.181 59.238 58.100 -0.072 0.000 1.201 32 Y CB -0.797 37.635 38.460 -0.046 0.000 0.999 32 Y HN 0.203 nan 8.280 nan 0.000 0.541 33 S N 0.137 115.869 115.700 0.053 0.000 2.370 33 S HA -0.176 4.296 4.470 0.004 0.000 0.226 33 S C 1.964 176.526 174.600 -0.064 0.000 1.033 33 S CA 1.666 59.862 58.200 -0.007 0.000 1.011 33 S CB -0.425 62.758 63.200 -0.029 0.000 0.852 33 S HN 0.388 nan 8.310 nan 0.000 0.457 34 I N -0.673 119.812 120.570 -0.143 0.000 2.703 34 I HA 0.069 4.241 4.170 0.004 0.000 0.259 34 I C 0.856 176.861 176.117 -0.188 0.000 1.151 34 I CA 0.459 61.614 61.300 -0.242 0.000 1.470 34 I CB 0.324 38.031 38.000 -0.488 0.000 1.112 34 I HN 0.255 nan 8.210 nan 0.000 0.437 35 C N 2.218 121.427 119.300 -0.150 0.000 3.003 35 C HA 0.384 4.846 4.460 0.004 0.000 0.241 35 C C -1.245 173.723 174.990 -0.037 0.000 1.224 35 C CA -1.767 57.189 59.018 -0.104 0.000 1.560 35 C CB -0.505 27.150 27.740 -0.141 0.000 1.768 35 C HN 0.114 nan 8.230 nan 0.000 0.440 36 P HA -0.183 nan 4.420 nan 0.000 0.218 36 P C 0.837 178.188 177.300 0.085 0.000 1.154 36 P CA 1.830 64.963 63.100 0.055 0.000 0.872 36 P CB 0.070 31.786 31.700 0.026 0.000 0.790 37 D N -1.703 118.724 120.400 0.044 0.000 2.319 37 D HA 0.028 4.670 4.640 0.004 0.000 0.230 37 D C 0.504 176.835 176.300 0.051 0.000 1.094 37 D CA -0.271 53.758 54.000 0.049 0.000 0.856 37 D CB -0.887 39.926 40.800 0.022 0.000 0.915 37 D HN 0.011 nan 8.370 nan 0.000 0.517 38 V N 0.228 120.166 119.914 0.040 0.000 2.924 38 V HA 0.230 4.353 4.120 0.004 0.000 0.305 38 V C 0.067 176.191 176.094 0.049 0.000 1.073 38 V CA 0.189 62.473 62.300 -0.026 0.000 1.098 38 V CB 1.488 33.204 31.823 -0.179 0.000 1.000 38 V HN 0.232 nan 8.190 nan 0.000 0.484 39 T N 5.074 119.639 114.554 0.019 0.000 2.791 39 T HA 0.440 4.792 4.350 0.004 0.000 0.288 39 T C -0.635 174.081 174.700 0.026 0.000 0.999 39 T CA -0.261 61.889 62.100 0.083 0.000 0.952 39 T CB 1.233 70.157 68.868 0.093 0.000 0.938 39 T HN 0.485 nan 8.240 nan 0.000 0.444 40 V N 4.673 124.608 119.914 0.034 0.000 2.385 40 V HA 0.357 4.480 4.120 0.004 0.000 0.269 40 V C 0.166 176.357 176.094 0.161 0.000 1.043 40 V CA -0.673 61.650 62.300 0.037 0.000 0.906 40 V CB 1.128 32.927 31.823 -0.040 0.000 0.995 40 V HN 0.647 nan 8.190 nan 0.000 0.467 41 V N 4.303 124.329 119.914 0.188 0.000 2.398 41 V HA 0.352 4.475 4.120 0.004 0.000 0.286 41 V C -0.051 176.191 176.094 0.246 0.000 1.026 41 V CA -0.760 61.684 62.300 0.240 0.000 0.868 41 V CB 1.647 33.683 31.823 0.355 0.000 0.982 41 V HN 0.785 nan 8.190 nan 0.000 0.443 42 D N 3.281 123.811 120.400 0.217 0.000 2.351 42 D HA 0.261 4.903 4.640 0.004 0.000 0.251 42 D C 0.720 177.054 176.300 0.058 0.000 1.137 42 D CA -0.045 54.046 54.000 0.151 0.000 0.879 42 D CB 2.479 43.380 40.800 0.168 0.000 1.181 42 D HN 0.235 nan 8.370 nan 0.000 0.448 43 V N 1.627 121.508 119.914 -0.055 0.000 2.339 43 V HA 0.023 4.146 4.120 0.004 0.000 0.234 43 V C 0.910 176.884 176.094 -0.200 0.000 1.053 43 V CA 0.851 63.123 62.300 -0.047 0.000 1.042 43 V CB -0.105 31.717 31.823 -0.003 0.000 0.678 43 V HN 0.880 nan 8.190 nan 0.000 0.475 44 C N -1.844 117.216 119.300 -0.401 0.000 3.312 44 C HA 0.596 5.059 4.460 0.004 0.000 0.332 44 C C -0.005 174.591 174.990 -0.657 0.000 1.340 44 C CA -0.645 58.102 59.018 -0.451 0.000 1.265 44 C CB 0.943 28.440 27.740 -0.405 0.000 1.563 44 C HN 0.555 nan 8.230 nan 0.000 0.471 45 H N 0.275 119.247 119.070 -0.164 0.000 3.052 45 H HA 0.193 4.752 4.556 0.004 0.000 0.257 45 H C 1.338 176.592 175.328 -0.123 0.000 1.193 45 H CA 0.862 56.812 56.048 -0.165 0.000 1.072 45 H CB 0.643 30.293 29.762 -0.186 0.000 1.685 45 H HN 0.860 nan 8.280 nan 0.000 0.630 46 S N 0.324 115.991 115.700 -0.056 0.000 2.540 46 S HA 0.071 4.544 4.470 0.004 0.000 0.218 46 S C 1.053 175.632 174.600 -0.035 0.000 0.977 46 S CA -0.593 57.569 58.200 -0.062 0.000 0.918 46 S CB -0.316 62.825 63.200 -0.098 0.000 0.806 46 S HN 0.306 nan 8.310 nan 0.000 0.496 47 M N 1.475 121.090 119.600 0.025 0.000 2.252 47 M HA 0.244 4.727 4.480 0.004 0.000 0.329 47 M C -0.319 175.971 176.300 -0.017 0.000 1.101 47 M CA 0.169 55.546 55.300 0.128 0.000 1.117 47 M CB -0.570 32.162 32.600 0.219 0.000 1.563 47 M HN -0.111 nan 8.290 nan 0.000 0.445 48 T N 4.064 118.606 114.554 -0.020 0.000 2.822 48 T HA 0.140 4.493 4.350 0.004 0.000 0.288 48 T C -2.256 172.315 174.700 -0.216 0.000 0.991 48 T CA -0.351 61.684 62.100 -0.109 0.000 1.176 48 T CB -0.575 68.259 68.868 -0.057 0.000 0.951 48 T HN 0.529 nan 8.240 nan 0.000 0.526 49 P HA -0.036 nan 4.420 nan 0.000 0.265 49 P C 0.276 177.187 177.300 -0.648 0.000 1.193 49 P CA 0.089 62.661 63.100 -0.880 0.000 0.765 49 P CB 0.162 30.835 31.700 -1.711 0.000 0.823 50 W N -0.057 121.262 121.300 0.031 0.000 2.062 50 W HA -0.172 4.491 4.660 0.005 0.000 0.257 50 W C -0.022 176.490 176.519 -0.011 0.000 1.024 50 W CA 0.319 57.675 57.345 0.018 0.000 0.471 50 W CB -2.267 27.202 29.460 0.016 0.000 2.039 50 W HN 0.369 nan 8.180 nan 0.000 1.321 51 D N 2.045 122.500 120.400 0.091 0.000 2.483 51 D HA 0.328 4.970 4.640 0.004 0.000 0.220 51 D C 1.437 177.706 176.300 -0.051 0.000 1.173 51 D CA 0.701 54.703 54.000 0.004 0.000 0.964 51 D CB 0.580 41.355 40.800 -0.042 0.000 1.046 51 D HN -0.007 nan 8.370 nan 0.000 0.517 52 V N 1.658 121.545 119.914 -0.045 0.000 2.594 52 V HA -0.180 3.943 4.120 0.004 0.000 0.253 52 V C 1.700 177.680 176.094 -0.190 0.000 1.069 52 V CA 1.231 63.508 62.300 -0.038 0.000 1.082 52 V CB -0.525 31.339 31.823 0.067 0.000 0.680 52 V HN 0.178 nan 8.190 nan 0.000 0.469 53 E N 0.890 120.820 120.200 -0.450 0.000 2.072 53 E HA -0.156 4.197 4.350 0.004 0.000 0.191 53 E C 2.242 178.633 176.600 -0.348 0.000 0.985 53 E CA 1.612 57.616 56.400 -0.659 0.000 0.801 53 E CB -0.314 28.971 29.700 -0.693 0.000 0.750 53 E HN 0.853 nan 8.360 nan 0.000 0.452 54 E N -0.015 120.006 120.200 -0.298 0.000 2.047 54 E HA -0.141 4.212 4.350 0.004 0.000 0.191 54 E C 2.177 178.451 176.600 -0.543 0.000 0.987 54 E CA 1.172 57.341 56.400 -0.385 0.000 0.799 54 E CB -0.311 29.227 29.700 -0.269 0.000 0.752 54 E HN 0.299 nan 8.360 nan 0.000 0.449 55 G N 0.705 109.346 108.800 -0.265 0.000 2.442 55 G HA2 -0.294 3.669 3.960 0.004 0.000 0.219 55 G HA3 -0.294 3.669 3.960 0.004 0.000 0.219 55 G C 1.641 176.496 174.900 -0.075 0.000 1.141 55 G CA 0.987 46.019 45.100 -0.114 0.000 0.763 55 G HN 0.423 nan 8.290 nan 0.000 0.554 56 A N 0.708 123.502 122.820 -0.043 0.000 1.933 56 A HA 0.004 4.327 4.320 0.004 0.000 0.218 56 A C 2.424 180.014 177.584 0.009 0.000 1.175 56 A CA 1.468 53.539 52.037 0.058 0.000 0.628 56 A CB -0.356 18.791 19.000 0.245 0.000 0.814 56 A HN 0.365 nan 8.150 nan 0.000 0.444 57 R N -1.652 118.777 120.500 -0.120 0.000 2.120 57 R HA -0.140 4.203 4.340 0.004 0.000 0.234 57 R C 1.454 177.785 176.300 0.052 0.000 1.123 57 R CA 1.542 57.591 56.100 -0.085 0.000 0.975 57 R CB -0.378 29.808 30.300 -0.190 0.000 0.866 57 R HN 0.668 nan 8.270 nan 0.000 0.446 58 Y N 0.128 120.478 120.300 0.083 0.000 2.544 58 Y HA 0.046 4.599 4.550 0.004 0.000 0.286 58 Y C 1.952 177.897 175.900 0.075 0.000 1.141 58 Y CA 0.034 58.179 58.100 0.075 0.000 1.299 58 Y CB -0.134 38.349 38.460 0.038 0.000 1.030 58 Y HN 0.140 nan 8.280 nan 0.000 0.543 59 I N -5.089 115.602 120.570 0.201 0.000 4.323 59 I HA 0.156 4.328 4.170 0.004 0.000 0.328 59 I C 1.657 177.839 176.117 0.108 0.000 1.310 59 I CA 0.317 61.706 61.300 0.149 0.000 1.186 59 I CB -0.351 37.780 38.000 0.219 0.000 1.130 59 I HN -0.142 nan 8.210 nan 0.000 0.411 60 V N 2.268 122.250 119.914 0.113 0.000 2.407 60 V HA -0.226 3.897 4.120 0.004 0.000 0.248 60 V C 1.447 177.678 176.094 0.229 0.000 1.055 60 V CA 2.731 65.102 62.300 0.118 0.000 1.049 60 V CB -0.416 31.456 31.823 0.083 0.000 0.662 60 V HN 0.573 nan 8.190 nan 0.000 0.455 61 D N -1.576 118.952 120.400 0.214 0.000 2.463 61 D HA 0.152 4.794 4.640 0.004 0.000 0.224 61 D C 1.585 178.099 176.300 0.358 0.000 1.174 61 D CA 0.094 54.267 54.000 0.289 0.000 0.829 61 D CB -0.078 40.904 40.800 0.304 0.000 0.993 61 D HN 0.441 nan 8.370 nan 0.000 0.497 62 L N 0.357 121.676 121.223 0.161 0.000 2.072 62 L HA 0.021 4.364 4.340 0.004 0.000 0.205 62 L C -0.515 176.499 176.870 0.241 0.000 1.079 62 L CA 1.010 55.964 54.840 0.189 0.000 0.752 62 L CB -1.399 40.476 42.059 -0.307 0.000 0.906 62 L HN 0.090 nan 8.230 nan 0.000 0.436 63 P HA -0.222 nan 4.420 nan 0.000 0.216 63 P C 1.233 178.429 177.300 -0.174 0.000 1.153 63 P CA 1.505 64.309 63.100 -0.493 0.000 0.858 63 P CB -0.202 30.978 31.700 -0.866 0.000 0.789 64 R N -1.355 119.130 120.500 -0.024 0.000 2.237 64 R HA -0.035 4.307 4.340 0.004 0.000 0.219 64 R C 1.490 177.786 176.300 -0.007 0.000 1.080 64 R CA 1.291 57.407 56.100 0.027 0.000 0.995 64 R CB -1.322 28.923 30.300 -0.091 0.000 0.875 64 R HN 0.171 nan 8.270 nan 0.000 0.462 65 F N 0.101 120.252 119.950 0.336 0.000 2.615 65 F HA 0.270 4.799 4.527 0.003 0.000 0.297 65 F C 0.538 176.458 175.800 0.200 0.000 1.124 65 F CA 0.033 58.200 58.000 0.278 0.000 1.451 65 F CB 0.098 39.239 39.000 0.235 0.000 1.103 65 F HN -0.168 nan 8.300 nan 0.000 0.569 66 F N 0.352 120.553 119.950 0.420 0.000 2.432 66 F HA 0.432 4.963 4.527 0.006 0.000 0.329 66 F C -2.001 174.034 175.800 0.392 0.000 1.076 66 F CA -2.876 55.355 58.000 0.384 0.000 1.018 66 F CB 0.487 39.722 39.000 0.392 0.000 1.201 66 F HN -0.378 nan 8.300 nan 0.000 0.489 67 P HA 0.028 nan 4.420 nan 0.000 0.269 67 P C -1.014 176.425 177.300 0.231 0.000 1.215 67 P CA -0.171 63.071 63.100 0.236 0.000 0.780 67 P CB 0.393 32.163 31.700 0.117 0.000 0.898 68 E N 0.799 121.026 120.200 0.045 0.000 2.442 68 E HA 0.258 4.610 4.350 0.004 0.000 0.262 68 E C 1.200 177.664 176.600 -0.227 0.000 1.004 68 E CA 0.920 57.165 56.400 -0.257 0.000 0.928 68 E CB -0.253 29.330 29.700 -0.195 0.000 0.937 68 E HN 0.776 nan 8.360 nan 0.000 0.446 69 G N 2.651 111.233 108.800 -0.363 0.000 2.194 69 G HA2 -0.268 3.695 3.960 0.004 0.000 0.236 69 G HA3 -0.268 3.695 3.960 0.004 0.000 0.236 69 G C 0.456 175.269 174.900 -0.143 0.000 0.987 69 G CA 0.090 45.075 45.100 -0.193 0.000 0.635 69 G HN 0.535 nan 8.290 nan 0.000 0.520 70 T N 1.045 115.529 114.554 -0.116 0.000 2.928 70 T HA 0.410 4.763 4.350 0.004 0.000 0.305 70 T C 0.459 174.945 174.700 -0.357 0.000 1.035 70 T CA 0.376 62.359 62.100 -0.196 0.000 1.145 70 T CB 2.050 70.816 68.868 -0.170 0.000 0.963 70 T HN 0.474 nan 8.240 nan 0.000 0.545 71 V N 4.624 124.282 119.914 -0.428 0.000 2.370 71 V HA 0.372 4.495 4.120 0.004 0.000 0.283 71 V C -0.489 175.271 176.094 -0.556 0.000 1.023 71 V CA -0.726 61.358 62.300 -0.359 0.000 0.857 71 V CB 0.728 32.445 31.823 -0.177 0.000 0.985 71 V HN 0.725 nan 8.190 nan 0.000 0.443 72 F N 3.718 123.483 119.950 -0.309 0.000 2.390 72 F HA 0.609 5.138 4.527 0.004 0.000 0.361 72 F C 0.751 176.470 175.800 -0.135 0.000 1.124 72 F CA -0.428 57.344 58.000 -0.380 0.000 1.149 72 F CB 1.056 39.495 39.000 -0.936 0.000 1.160 72 F HN 0.514 nan 8.300 nan 0.000 0.501 73 A N 2.907 125.800 122.820 0.121 0.000 2.260 73 A HA 0.634 4.957 4.320 0.004 0.000 0.312 73 A C -0.041 177.768 177.584 0.375 0.000 1.321 73 A CA -0.396 51.762 52.037 0.201 0.000 0.928 73 A CB -0.130 18.905 19.000 0.058 0.000 1.158 73 A HN 0.699 nan 8.150 nan 0.000 0.542 74 T N -0.521 114.235 114.554 0.337 0.000 2.949 74 T HA 0.673 5.026 4.350 0.004 0.000 0.300 74 T C -0.668 174.200 174.700 0.280 0.000 0.988 74 T CA -0.462 61.827 62.100 0.314 0.000 0.993 74 T CB 1.474 70.531 68.868 0.316 0.000 0.984 74 T HN 0.881 nan 8.240 nan 0.000 0.442 75 T N 1.735 116.454 114.554 0.274 0.000 3.395 75 T HA 0.563 4.916 4.350 0.004 0.000 0.330 75 T C -1.305 173.538 174.700 0.238 0.000 1.076 75 T CA -0.319 61.946 62.100 0.275 0.000 1.070 75 T CB 1.783 70.904 68.868 0.422 0.000 1.119 75 T HN 0.931 nan 8.240 nan 0.000 0.462 76 T N 4.289 118.953 114.554 0.183 0.000 2.812 76 T HA 0.594 4.946 4.350 0.004 0.000 0.282 76 T C -1.380 173.461 174.700 0.236 0.000 0.990 76 T CA -0.361 61.863 62.100 0.206 0.000 0.960 76 T CB 0.884 69.833 68.868 0.135 0.000 0.948 76 T HN 0.671 nan 8.240 nan 0.000 0.438 77 Y N 6.721 127.188 120.300 0.278 0.000 2.480 77 Y HA 0.312 4.864 4.550 0.004 0.000 0.356 77 Y C -1.568 174.474 175.900 0.236 0.000 0.922 77 Y CA -2.070 56.186 58.100 0.259 0.000 1.146 77 Y CB 1.481 40.112 38.460 0.286 0.000 1.185 77 Y HN 0.582 nan 8.280 nan 0.000 0.624 78 P HA -0.129 nan 4.420 nan 0.000 0.225 78 P C 0.929 178.282 177.300 0.088 0.000 1.148 78 P CA 1.099 64.294 63.100 0.158 0.000 0.779 78 P CB 0.325 31.999 31.700 -0.042 0.000 0.780 79 A N -0.404 122.533 122.820 0.196 0.000 2.370 79 A HA 0.111 4.433 4.320 0.004 0.000 0.238 79 A C 1.039 178.711 177.584 0.146 0.000 1.289 79 A CA 0.006 52.135 52.037 0.154 0.000 0.885 79 A CB -1.290 17.810 19.000 0.167 0.000 0.961 79 A HN 0.163 nan 8.150 nan 0.000 0.499 80 T N -0.147 114.480 114.554 0.123 0.000 2.891 80 T HA 0.328 4.680 4.350 0.004 0.000 0.296 80 T C 1.470 175.722 174.700 -0.747 0.000 1.025 80 T CA 1.730 63.591 62.100 -0.398 0.000 1.149 80 T CB -0.099 68.657 68.868 -0.187 0.000 1.007 80 T HN 1.693 nan 8.240 nan 0.000 0.528 81 G N 3.270 110.996 108.800 -1.790 0.000 2.176 81 G HA2 -0.269 3.693 3.960 0.004 0.000 0.253 81 G HA3 -0.269 3.693 3.960 0.004 0.000 0.253 81 G C 0.403 175.115 174.900 -0.312 0.000 0.979 81 G CA 0.832 45.376 45.100 -0.927 0.000 0.641 81 G HN 1.322 nan 8.290 nan 0.000 0.530 82 T N -2.553 111.887 114.554 -0.190 0.000 2.833 82 T HA 0.545 4.897 4.350 0.004 0.000 0.292 82 T C 1.839 176.636 174.700 0.162 0.000 1.031 82 T CA 1.125 63.239 62.100 0.023 0.000 0.937 82 T CB 0.778 69.671 68.868 0.042 0.000 1.256 82 T HN 0.876 nan 8.240 nan 0.000 0.551 83 T N -2.360 112.273 114.554 0.132 0.000 3.163 83 T HA 0.089 4.441 4.350 0.004 0.000 0.260 83 T C 1.058 175.862 174.700 0.173 0.000 1.156 83 T CA 0.475 62.660 62.100 0.141 0.000 1.072 83 T CB -0.781 68.141 68.868 0.090 0.000 0.937 83 T HN 0.733 nan 8.240 nan 0.000 0.528 84 T N 2.258 116.945 114.554 0.221 0.000 2.903 84 T HA 0.292 4.644 4.350 0.004 0.000 0.314 84 T C -0.126 174.737 174.700 0.272 0.000 1.078 84 T CA -0.353 61.888 62.100 0.234 0.000 1.114 84 T CB 0.178 69.206 68.868 0.267 0.000 0.987 84 T HN 0.203 nan 8.240 nan 0.000 0.548 85 R N 2.634 123.253 120.500 0.199 0.000 2.795 85 R HA 0.455 4.798 4.340 0.004 0.000 0.275 85 R C -0.060 176.352 176.300 0.187 0.000 0.981 85 R CA -0.720 55.478 56.100 0.163 0.000 0.917 85 R CB 1.815 32.162 30.300 0.079 0.000 1.202 85 R HN 0.675 nan 8.270 nan 0.000 0.469 86 S N 0.205 116.030 115.700 0.209 0.000 2.580 86 S HA 0.144 4.616 4.470 0.004 0.000 0.266 86 S C -0.130 174.536 174.600 0.109 0.000 1.354 86 S CA -0.471 57.842 58.200 0.189 0.000 1.008 86 S CB 0.888 64.220 63.200 0.221 0.000 0.898 86 S HN 0.369 nan 8.310 nan 0.000 0.555 87 V N 0.946 120.910 119.914 0.084 0.000 2.555 87 V HA 0.819 4.941 4.120 0.004 0.000 0.302 87 V C -0.556 175.595 176.094 0.095 0.000 1.038 87 V CA -0.628 61.710 62.300 0.063 0.000 0.887 87 V CB 1.246 33.066 31.823 -0.005 0.000 0.991 87 V HN 0.959 nan 8.190 nan 0.000 0.434 88 A N 6.343 129.241 122.820 0.129 0.000 2.330 88 A HA 0.846 5.168 4.320 0.004 0.000 0.313 88 A C -0.707 176.991 177.584 0.190 0.000 1.124 88 A CA -0.163 51.977 52.037 0.171 0.000 0.774 88 A CB 1.520 20.632 19.000 0.187 0.000 1.198 88 A HN 1.941 nan 8.150 nan 0.000 0.465 89 V N 0.265 120.287 119.914 0.180 0.000 2.735 89 V HA 0.772 4.894 4.120 0.004 0.000 0.310 89 V C -0.352 175.895 176.094 0.255 0.000 1.061 89 V CA -1.054 61.343 62.300 0.163 0.000 0.913 89 V CB 1.682 33.501 31.823 -0.007 0.000 1.005 89 V HN 0.933 nan 8.190 nan 0.000 0.428 90 R N 3.797 124.458 120.500 0.268 0.000 2.207 90 R HA 0.658 5.001 4.340 0.004 0.000 0.334 90 R C 0.099 176.579 176.300 0.299 0.000 1.013 90 R CA -0.588 55.677 56.100 0.274 0.000 0.858 90 R CB 0.968 31.406 30.300 0.230 0.000 1.094 90 R HN 0.962 nan 8.270 nan 0.000 0.457 91 I N 0.760 121.526 120.570 0.328 0.000 2.886 91 I HA 0.250 4.423 4.170 0.004 0.000 0.299 91 I C 0.720 177.003 176.117 0.276 0.000 1.044 91 I CA -0.608 60.879 61.300 0.311 0.000 1.310 91 I CB 1.304 39.476 38.000 0.287 0.000 1.441 91 I HN 0.633 nan 8.210 nan 0.000 0.578 92 K N 1.371 121.921 120.400 0.250 0.000 2.139 92 K HA 0.146 4.469 4.320 0.004 0.000 0.217 92 K C 0.308 177.052 176.600 0.240 0.000 1.025 92 K CA 0.061 56.469 56.287 0.202 0.000 0.947 92 K CB 0.105 32.686 32.500 0.135 0.000 0.897 92 K HN 0.709 nan 8.250 nan 0.000 0.457 93 Q N 0.433 120.383 119.800 0.249 0.000 2.288 93 Q HA 0.202 4.545 4.340 0.004 0.000 0.254 93 Q C 0.407 176.633 176.000 0.377 0.000 0.932 93 Q CA 0.148 56.122 55.803 0.285 0.000 0.902 93 Q CB 1.698 30.559 28.738 0.205 0.000 1.203 93 Q HN 0.495 nan 8.270 nan 0.000 0.415 94 A N 2.173 125.236 122.820 0.405 0.000 1.970 94 A HA 0.308 4.631 4.320 0.004 0.000 0.216 94 A C 0.943 178.698 177.584 0.286 0.000 1.170 94 A CA 1.299 53.538 52.037 0.337 0.000 0.645 94 A CB -0.283 19.026 19.000 0.516 0.000 0.816 94 A HN 1.144 nan 8.150 nan 0.000 0.447 95 A N -2.072 120.827 122.820 0.132 0.000 5.757 95 A HA 0.033 4.356 4.320 0.004 0.000 0.240 95 A C -0.073 177.208 177.584 -0.505 0.000 2.324 95 A CA 0.930 52.876 52.037 -0.151 0.000 0.706 95 A CB -1.258 17.742 19.000 0.001 0.000 0.942 95 A HN 0.752 nan 8.150 nan 0.000 0.337 96 K N -1.465 118.725 120.400 -0.349 0.000 2.578 96 K HA 0.580 4.902 4.320 0.004 0.000 0.269 96 K C 0.009 176.494 176.600 -0.192 0.000 0.941 96 K CA -0.199 55.852 56.287 -0.393 0.000 0.847 96 K CB 2.020 34.192 32.500 -0.545 0.000 1.397 96 K HN 1.785 nan 8.250 nan 0.000 0.422 97 G N -0.148 108.577 108.800 -0.125 0.000 3.247 97 G HA2 0.801 4.764 3.960 0.004 0.000 0.226 97 G HA3 0.801 4.764 3.960 0.004 0.000 0.226 97 G C -0.011 174.883 174.900 -0.011 0.000 1.220 97 G CA -0.243 44.845 45.100 -0.020 0.000 0.875 97 G HN 0.913 nan 8.290 nan 0.000 0.606 98 G N -1.127 107.696 108.800 0.038 0.000 2.645 98 G HA2 0.335 4.298 3.960 0.004 0.000 0.239 98 G HA3 0.335 4.298 3.960 0.004 0.000 0.239 98 G C 0.633 175.512 174.900 -0.034 0.000 1.331 98 G CA 0.511 45.620 45.100 0.016 0.000 0.890 98 G HN 1.998 nan 8.290 nan 0.000 0.572 99 A N -0.127 122.666 122.820 -0.045 0.000 3.163 99 A HA 0.697 5.020 4.320 0.004 0.000 0.283 99 A C 1.313 178.855 177.584 -0.070 0.000 1.412 99 A CA 0.993 52.974 52.037 -0.093 0.000 1.053 99 A CB -0.360 18.597 19.000 -0.073 0.000 1.082 99 A HN 0.897 nan 8.150 nan 0.000 0.639 100 R N -1.100 119.362 120.500 -0.063 0.000 2.760 100 R HA 0.309 4.652 4.340 0.004 0.000 0.065 100 R C 0.497 176.750 176.300 -0.079 0.000 0.816 100 R CA 0.168 56.233 56.100 -0.059 0.000 2.689 100 R CB 0.006 30.281 30.300 -0.041 0.000 1.401 100 R HN 1.205 nan 8.270 nan 0.000 0.503 101 G N 2.478 111.219 108.800 -0.098 0.000 3.409 101 G HA2 -0.055 3.908 3.960 0.004 0.000 0.686 101 G HA3 -0.055 3.908 3.960 0.004 0.000 0.686 101 G C -0.685 174.086 174.900 -0.215 0.000 1.017 101 G CA 0.001 45.005 45.100 -0.160 0.000 0.854 101 G HN 0.430 nan 8.290 nan 0.000 0.508 102 Q N 0.080 119.692 119.800 -0.313 0.000 2.919 102 Q HA 0.653 4.995 4.340 0.004 0.000 0.323 102 Q C -1.229 174.495 176.000 -0.460 0.000 0.829 102 Q CA -1.418 54.175 55.803 -0.351 0.000 0.803 102 Q CB 0.830 29.487 28.738 -0.136 0.000 1.423 102 Q HN 0.710 nan 8.270 nan 0.000 0.478 103 W N 0.416 121.671 121.300 -0.074 0.000 2.449 103 W HA 0.789 5.451 4.660 0.004 0.000 0.331 103 W C -0.005 176.398 176.519 -0.193 0.000 1.119 103 W CA -0.522 56.754 57.345 -0.115 0.000 1.240 103 W CB 1.726 31.145 29.460 -0.068 0.000 1.251 103 W HN 0.740 nan 8.180 nan 0.000 0.576 104 A N 2.083 124.887 122.820 -0.026 0.000 2.302 104 A HA 0.905 5.228 4.320 0.004 0.000 0.285 104 A C 0.424 177.802 177.584 -0.343 0.000 1.105 104 A CA 0.414 52.349 52.037 -0.171 0.000 0.816 104 A CB 0.349 19.105 19.000 -0.406 0.000 1.067 104 A HN 1.379 nan 8.150 nan 0.000 0.489 105 G N -0.326 108.272 108.800 -0.336 0.000 2.434 105 G HA2 0.384 4.347 3.960 0.004 0.000 0.671 105 G HA3 0.384 4.347 3.960 0.004 0.000 0.671 105 G C -0.080 174.529 174.900 -0.485 0.000 1.280 105 G CA -0.175 44.497 45.100 -0.714 0.000 0.975 105 G HN 1.996 nan 8.290 nan 0.000 0.510 106 S N -0.075 115.400 115.700 -0.376 0.000 2.608 106 S HA 0.733 5.206 4.470 0.004 0.000 0.261 106 S C 1.724 176.262 174.600 -0.104 0.000 1.314 106 S CA 0.923 59.066 58.200 -0.095 0.000 0.992 106 S CB 0.997 64.247 63.200 0.084 0.000 0.935 106 S HN 2.866 nan 8.310 nan 0.000 0.564 107 G N 1.211 110.000 108.800 -0.018 0.000 2.611 107 G HA2 -0.142 3.821 3.960 0.004 0.000 0.301 107 G HA3 -0.142 3.821 3.960 0.004 0.000 0.301 107 G C 0.806 175.692 174.900 -0.023 0.000 1.233 107 G CA 0.614 45.715 45.100 0.002 0.000 0.993 107 G HN 1.928 nan 8.290 nan 0.000 0.553 108 A N 0.801 123.619 122.820 -0.003 0.000 2.276 108 A HA 0.627 4.949 4.320 0.004 0.000 0.212 108 A C 1.976 179.562 177.584 0.004 0.000 1.230 108 A CA 1.651 53.697 52.037 0.016 0.000 0.844 108 A CB -1.065 17.963 19.000 0.046 0.000 0.860 108 A HN 2.882 nan 8.150 nan 0.000 0.486 109 G N -1.324 107.393 108.800 -0.139 0.000 2.756 109 G HA2 -0.010 3.952 3.960 0.004 0.000 0.678 109 G HA3 -0.010 3.952 3.960 0.004 0.000 0.678 109 G C -0.668 174.092 174.900 -0.232 0.000 1.349 109 G CA -0.526 44.394 45.100 -0.301 0.000 0.847 109 G HN 0.493 nan 8.290 nan 0.000 0.548 110 F N 1.332 121.303 119.950 0.034 0.000 2.361 110 F HA 0.461 4.989 4.527 0.002 0.000 0.364 110 F C 0.925 176.547 175.800 -0.297 0.000 1.117 110 F CA -1.285 56.663 58.000 -0.088 0.000 1.071 110 F CB 1.313 40.304 39.000 -0.015 0.000 1.188 110 F HN 0.462 nan 8.300 nan 0.000 0.464 111 E N 3.663 123.569 120.200 -0.491 0.000 2.392 111 E HA 0.212 4.565 4.350 0.004 0.000 0.264 111 E C -0.115 176.111 176.600 -0.624 0.000 1.024 111 E CA -0.367 55.279 56.400 -1.255 0.000 0.903 111 E CB 0.861 29.902 29.700 -1.098 0.000 0.963 111 E HN 0.319 nan 8.360 nan 0.000 0.432 112 R N 1.166 121.290 120.500 -0.627 0.000 2.387 112 R HA 0.404 4.747 4.340 0.004 0.000 0.314 112 R C -0.298 176.028 176.300 0.043 0.000 0.958 112 R CA -0.778 55.318 56.100 -0.007 0.000 0.846 112 R CB 1.397 31.946 30.300 0.415 0.000 1.147 112 R HN 0.537 nan 8.270 nan 0.000 0.447 113 A N 2.871 125.707 122.820 0.027 0.000 2.507 113 A HA 0.069 4.392 4.320 0.004 0.000 0.235 113 A C 0.214 177.877 177.584 0.131 0.000 1.070 113 A CA -0.065 52.001 52.037 0.048 0.000 0.768 113 A CB 0.150 19.154 19.000 0.005 0.000 1.011 113 A HN 0.678 nan 8.150 nan 0.000 0.502 114 E N -0.077 120.204 120.200 0.136 0.000 2.390 114 E HA 0.373 4.726 4.350 0.004 0.000 0.261 114 E C 1.049 177.728 176.600 0.131 0.000 1.076 114 E CA 0.741 57.242 56.400 0.169 0.000 0.905 114 E CB 0.321 30.107 29.700 0.144 0.000 0.984 114 E HN 1.333 nan 8.360 nan 0.000 0.427 115 G N 1.629 110.528 108.800 0.165 0.000 2.221 115 G HA2 -0.303 3.659 3.960 0.004 0.000 0.265 115 G HA3 -0.303 3.659 3.960 0.004 0.000 0.265 115 G C 0.586 175.529 174.900 0.072 0.000 1.041 115 G CA 0.576 45.758 45.100 0.136 0.000 0.807 115 G HN 0.400 nan 8.290 nan 0.000 0.502 116 S N -1.233 114.480 115.700 0.023 0.000 2.540 116 S HA 0.425 4.898 4.470 0.004 0.000 0.218 116 S C 0.017 174.254 174.600 -0.604 0.000 0.977 116 S CA 0.121 58.135 58.200 -0.310 0.000 0.918 116 S CB 0.268 63.189 63.200 -0.465 0.000 0.806 116 S HN 0.534 nan 8.310 nan 0.000 0.496 117 Y N 0.089 120.484 120.300 0.157 0.000 2.492 117 Y HA 0.603 5.155 4.550 0.004 0.000 0.346 117 Y C -0.378 175.644 175.900 0.204 0.000 0.997 117 Y CA -1.087 57.122 58.100 0.181 0.000 1.025 117 Y CB 1.174 39.822 38.460 0.314 0.000 1.263 117 Y HN -0.082 nan 8.280 nan 0.000 0.454 118 I N 2.815 123.558 120.570 0.289 0.000 2.465 118 I HA 0.355 4.527 4.170 0.004 0.000 0.291 118 I C -1.318 174.944 176.117 0.242 0.000 1.014 118 I CA -0.881 60.575 61.300 0.259 0.000 1.093 118 I CB 1.711 39.802 38.000 0.152 0.000 1.267 118 I HN 0.557 nan 8.210 nan 0.000 0.431 119 Y N 6.072 126.503 120.300 0.220 0.000 2.360 119 Y HA 0.591 5.143 4.550 0.004 0.000 0.337 119 Y C -0.150 175.835 175.900 0.140 0.000 1.039 119 Y CA -0.635 57.586 58.100 0.201 0.000 1.109 119 Y CB 2.186 40.728 38.460 0.136 0.000 1.201 119 Y HN 0.380 nan 8.280 nan 0.000 0.458 120 I N 3.017 123.748 120.570 0.269 0.000 2.447 120 I HA 0.831 5.003 4.170 0.004 0.000 0.287 120 I C -1.344 174.899 176.117 0.210 0.000 1.023 120 I CA -0.295 61.124 61.300 0.199 0.000 1.083 120 I CB 0.744 38.826 38.000 0.137 0.000 1.245 120 I HN 0.724 nan 8.210 nan 0.000 0.434 121 A N 8.269 131.194 122.820 0.175 0.000 2.609 121 A HA 0.847 5.170 4.320 0.004 0.000 0.291 121 A C -2.971 174.655 177.584 0.071 0.000 1.096 121 A CA -1.355 50.770 52.037 0.147 0.000 0.684 121 A CB 1.702 20.777 19.000 0.125 0.000 1.282 121 A HN 0.428 nan 8.150 nan 0.000 0.412 122 P HA 0.002 nan 4.420 nan 0.000 0.267 122 P C -0.575 176.633 177.300 -0.154 0.000 1.200 122 P CA 0.061 62.931 63.100 -0.383 0.000 0.772 122 P CB 0.389 31.469 31.700 -1.034 0.000 0.855 123 N N 2.864 121.514 118.700 -0.082 0.000 3.178 123 N HA -0.027 4.715 4.740 0.004 0.000 0.300 123 N C 0.184 175.667 175.510 -0.045 0.000 1.242 123 N CA -0.109 52.915 53.050 -0.044 0.000 1.192 123 N CB -1.231 37.252 38.487 -0.006 0.000 1.463 123 N HN 0.297 nan 8.380 nan 0.000 0.539 124 N N -0.100 118.565 118.700 -0.058 0.000 2.241 124 N HA 0.190 4.932 4.740 0.004 0.000 0.238 124 N C 0.884 176.416 175.510 0.038 0.000 1.244 124 N CA 0.122 53.161 53.050 -0.017 0.000 0.880 124 N CB 0.141 38.603 38.487 -0.041 0.000 1.179 124 N HN 0.185 nan 8.380 nan 0.000 0.513 125 G N 0.497 109.305 108.800 0.013 0.000 2.175 125 G HA2 -0.311 3.652 3.960 0.004 0.000 0.244 125 G HA3 -0.311 3.652 3.960 0.004 0.000 0.244 125 G C 0.659 175.620 174.900 0.102 0.000 0.982 125 G CA 0.327 45.444 45.100 0.029 0.000 0.641 125 G HN 0.354 nan 8.290 nan 0.000 0.527 126 L N 0.572 121.854 121.223 0.099 0.000 2.127 126 L HA 0.191 4.534 4.340 0.004 0.000 0.211 126 L C 2.293 179.204 176.870 0.068 0.000 1.089 126 L CA 2.323 57.243 54.840 0.134 0.000 0.757 126 L CB -0.226 41.882 42.059 0.081 0.000 0.899 126 L HN 0.430 nan 8.230 nan 0.000 0.434 127 L N -1.525 119.667 121.223 -0.051 0.000 2.611 127 L HA 0.010 4.353 4.340 0.004 0.000 0.229 127 L C 1.943 178.676 176.870 -0.230 0.000 1.137 127 L CA 0.122 54.867 54.840 -0.158 0.000 0.901 127 L CB -0.828 41.117 42.059 -0.190 0.000 1.098 127 L HN 0.185 nan 8.230 nan 0.000 0.456 128 T N 0.080 114.447 114.554 -0.312 0.000 2.597 128 T HA -0.257 4.095 4.350 0.004 0.000 0.267 128 T C 2.024 176.504 174.700 -0.366 0.000 1.053 128 T CA 2.536 64.323 62.100 -0.522 0.000 1.165 128 T CB -0.292 67.787 68.868 -1.314 0.000 0.863 128 T HN 0.575 nan 8.240 nan 0.000 0.427 129 T N 0.312 114.707 114.554 -0.265 0.000 2.951 129 T HA 0.001 4.353 4.350 0.004 0.000 0.268 129 T C 2.023 176.652 174.700 -0.117 0.000 1.073 129 T CA 0.766 62.789 62.100 -0.129 0.000 1.134 129 T CB -0.759 68.115 68.868 0.009 0.000 0.884 129 T HN 0.191 nan 8.240 nan 0.000 0.479 130 V N 1.752 121.583 119.914 -0.138 0.000 2.295 130 V HA -0.093 4.030 4.120 0.004 0.000 0.246 130 V C 2.745 178.810 176.094 -0.047 0.000 1.049 130 V CA 1.644 63.873 62.300 -0.118 0.000 1.024 130 V CB -0.686 30.837 31.823 -0.500 0.000 0.648 130 V HN 0.481 nan 8.190 nan 0.000 0.447 131 L N -0.246 120.908 121.223 -0.115 0.000 2.056 131 L HA -0.172 4.171 4.340 0.004 0.000 0.207 131 L C 2.574 179.449 176.870 0.007 0.000 1.078 131 L CA 1.939 56.769 54.840 -0.017 0.000 0.749 131 L CB -0.640 41.374 42.059 -0.076 0.000 0.901 131 L HN 0.462 nan 8.230 nan 0.000 0.433 132 E N 0.843 121.000 120.200 -0.072 0.000 2.038 132 E HA -0.253 4.099 4.350 0.004 0.000 0.195 132 E C 1.942 178.473 176.600 -0.115 0.000 1.000 132 E CA 1.618 57.967 56.400 -0.085 0.000 0.803 132 E CB 0.032 29.663 29.700 -0.115 0.000 0.750 132 E HN 0.486 nan 8.360 nan 0.000 0.448 133 E N -0.947 119.135 120.200 -0.197 0.000 2.152 133 E HA -0.135 4.217 4.350 0.004 0.000 0.192 133 E C 1.901 178.244 176.600 -0.430 0.000 0.983 133 E CA 0.818 57.001 56.400 -0.361 0.000 0.818 133 E CB 0.049 29.435 29.700 -0.522 0.000 0.758 133 E HN 0.517 nan 8.360 nan 0.000 0.467 134 H N -0.876 118.185 119.070 -0.015 0.000 2.855 134 H HA 0.219 4.777 4.556 0.004 0.000 0.259 134 H C 1.182 176.548 175.328 0.063 0.000 0.972 134 H CA 0.774 56.840 56.048 0.029 0.000 1.213 134 H CB 1.032 30.822 29.762 0.045 0.000 1.451 134 H HN 0.161 nan 8.280 nan 0.000 0.484 135 G N 1.238 110.135 108.800 0.163 0.000 2.855 135 G HA2 -0.217 3.745 3.960 0.004 0.000 0.352 135 G HA3 -0.217 3.745 3.960 0.004 0.000 0.352 135 G C -0.792 174.273 174.900 0.274 0.000 1.415 135 G CA -0.041 45.153 45.100 0.157 0.000 0.871 135 G HN 0.570 nan 8.290 nan 0.000 0.543 136 Y N -3.143 117.188 120.300 0.051 0.000 2.609 136 Y HA 0.743 5.295 4.550 0.004 0.000 0.336 136 Y C 0.468 176.395 175.900 0.045 0.000 1.129 136 Y CA -1.249 56.886 58.100 0.059 0.000 1.040 136 Y CB 0.892 39.374 38.460 0.036 0.000 1.310 136 Y HN 0.471 nan 8.280 nan 0.000 0.460 137 L N 0.971 122.274 121.223 0.134 0.000 2.470 137 L HA 0.320 4.663 4.340 0.004 0.000 0.219 137 L C -0.295 176.611 176.870 0.061 0.000 1.071 137 L CA 0.514 55.377 54.840 0.040 0.000 0.850 137 L CB 0.372 42.486 42.059 0.091 0.000 1.040 137 L HN 0.852 nan 8.230 nan 0.000 0.475 138 E N -0.656 119.667 120.200 0.206 0.000 2.380 138 E HA 0.687 5.039 4.350 0.004 0.000 0.281 138 E C -1.446 175.201 176.600 0.078 0.000 0.999 138 E CA -0.927 55.532 56.400 0.098 0.000 0.800 138 E CB 1.973 31.748 29.700 0.125 0.000 1.228 138 E HN -0.088 nan 8.360 nan 0.000 0.436 139 A N 1.863 124.520 122.820 -0.272 0.000 2.486 139 A HA 0.741 5.063 4.320 0.004 0.000 0.300 139 A C -2.004 175.227 177.584 -0.589 0.000 1.048 139 A CA -0.642 51.229 52.037 -0.277 0.000 0.696 139 A CB 1.077 19.941 19.000 -0.227 0.000 1.278 139 A HN 0.519 nan 8.150 nan 0.000 0.405 140 Y N -0.010 120.316 120.300 0.043 0.000 2.492 140 Y HA 0.479 5.032 4.550 0.004 0.000 0.346 140 Y C 0.190 176.108 175.900 0.030 0.000 0.997 140 Y CA -0.624 57.502 58.100 0.043 0.000 1.025 140 Y CB 1.909 40.406 38.460 0.061 0.000 1.263 140 Y HN 0.816 nan 8.280 nan 0.000 0.454 141 E N 1.453 121.762 120.200 0.181 0.000 2.338 141 E HA 0.372 4.724 4.350 0.004 0.000 0.272 141 E C -1.233 175.438 176.600 0.118 0.000 1.029 141 E CA -0.327 56.142 56.400 0.115 0.000 0.872 141 E CB 0.855 30.604 29.700 0.082 0.000 1.015 141 E HN 0.460 nan 8.360 nan 0.000 0.417 142 V N 5.359 125.324 119.914 0.084 0.000 2.304 142 V HA 0.113 4.236 4.120 0.004 0.000 0.262 142 V C 0.908 177.002 176.094 0.001 0.000 1.061 142 V CA 0.331 62.658 62.300 0.045 0.000 0.872 142 V CB 0.495 32.342 31.823 0.039 0.000 1.077 142 V HN 0.940 nan 8.190 nan 0.000 0.480 143 T N -0.651 113.898 114.554 -0.008 0.000 2.992 143 T HA 0.112 4.465 4.350 0.004 0.000 0.255 143 T C 0.949 175.619 174.700 -0.050 0.000 0.938 143 T CA 0.405 62.490 62.100 -0.024 0.000 0.895 143 T CB 0.379 69.251 68.868 0.007 0.000 1.221 143 T HN 0.490 nan 8.240 nan 0.000 0.512 144 S N 3.911 119.576 115.700 -0.058 0.000 2.533 144 S HA 0.251 4.724 4.470 0.004 0.000 0.282 144 S C -1.331 173.183 174.600 -0.143 0.000 1.304 144 S CA -1.187 56.968 58.200 -0.074 0.000 1.063 144 S CB 0.986 64.162 63.200 -0.040 0.000 0.881 144 S HN 0.181 nan 8.310 nan 0.000 0.493 145 P HA 0.007 nan 4.420 nan 0.000 0.242 145 P C 0.600 177.786 177.300 -0.191 0.000 1.197 145 P CA 0.397 63.418 63.100 -0.130 0.000 0.765 145 P CB 0.137 31.790 31.700 -0.078 0.000 0.936 146 K N 0.272 120.525 120.400 -0.245 0.000 2.288 146 K HA 0.001 4.323 4.320 0.004 0.000 0.201 146 K C 1.766 177.862 176.600 -0.840 0.000 1.048 146 K CA 1.256 57.301 56.287 -0.404 0.000 0.956 146 K CB -0.378 31.953 32.500 -0.282 0.000 0.746 146 K HN 0.277 nan 8.250 nan 0.000 0.461 147 V N -2.162 117.312 119.914 -0.733 0.000 3.485 147 V HA 0.318 4.440 4.120 0.004 0.000 0.280 147 V C 0.657 176.547 176.094 -0.340 0.000 1.495 147 V CA -0.499 61.311 62.300 -0.816 0.000 1.018 147 V CB -0.309 31.040 31.823 -0.791 0.000 0.818 147 V HN 0.125 nan 8.190 nan 0.000 0.436 148 I N -2.849 117.566 120.570 -0.259 0.000 3.145 148 I HA 0.820 4.993 4.170 0.004 0.000 0.313 148 I C -3.050 172.978 176.117 -0.147 0.000 1.122 148 I CA -2.807 58.387 61.300 -0.177 0.000 0.987 148 I CB 1.875 39.765 38.000 -0.183 0.000 1.236 148 I HN -0.191 nan 8.210 nan 0.000 0.453 149 P HA 0.226 nan 4.420 nan 0.000 0.275 149 P C -0.273 176.978 177.300 -0.081 0.000 1.228 149 P CA -0.105 62.940 63.100 -0.091 0.000 0.786 149 P CB 0.735 32.387 31.700 -0.080 0.000 0.927 150 E N 0.779 120.945 120.200 -0.057 0.000 2.150 150 E HA -0.139 4.214 4.350 0.004 0.000 0.193 150 E C 0.305 176.891 176.600 -0.024 0.000 0.985 150 E CA 0.964 57.339 56.400 -0.041 0.000 0.814 150 E CB 0.073 29.754 29.700 -0.030 0.000 0.752 150 E HN 0.499 nan 8.360 nan 0.000 0.466 151 Q N 1.235 121.025 119.800 -0.017 0.000 2.788 151 Q HA 0.239 4.581 4.340 0.004 0.000 0.261 151 Q C -2.410 173.598 176.000 0.013 0.000 1.029 151 Q CA -1.503 54.303 55.803 0.005 0.000 0.848 151 Q CB 1.238 29.982 28.738 0.010 0.000 1.185 151 Q HN 0.156 nan 8.270 nan 0.000 0.482 152 P HA 0.094 nan 4.420 nan 0.000 0.275 152 P C -0.080 177.298 177.300 0.131 0.000 1.227 152 P CA -0.331 62.787 63.100 0.029 0.000 0.781 152 P CB 0.973 32.632 31.700 -0.068 0.000 0.906 153 E N 4.715 124.995 120.200 0.133 0.000 2.406 153 E HA 0.014 4.367 4.350 0.004 0.000 0.258 153 E C -1.596 175.135 176.600 0.218 0.000 1.043 153 E CA -1.412 55.086 56.400 0.163 0.000 0.929 153 E CB -0.029 29.783 29.700 0.186 0.000 0.969 153 E HN 0.271 nan 8.360 nan 0.000 0.462 154 P HA -0.196 nan 4.420 nan 0.000 0.216 154 P C 0.701 177.939 177.300 -0.103 0.000 1.154 154 P CA 1.959 65.056 63.100 -0.004 0.000 0.865 154 P CB 0.071 31.761 31.700 -0.016 0.000 0.789 155 T N -6.059 108.501 114.554 0.010 0.000 3.188 155 T HA 0.139 4.491 4.350 0.004 0.000 0.250 155 T C 0.286 175.047 174.700 0.101 0.000 1.077 155 T CA -0.089 62.008 62.100 -0.006 0.000 0.967 155 T CB -0.720 68.137 68.868 -0.019 0.000 1.006 155 T HN -0.138 nan 8.240 nan 0.000 0.552 156 F N 1.387 121.361 119.950 0.040 0.000 2.619 156 F HA 0.452 4.981 4.527 0.004 0.000 0.382 156 F C -0.088 175.793 175.800 0.135 0.000 1.466 156 F CA -2.738 55.314 58.000 0.086 0.000 1.137 156 F CB -0.029 39.017 39.000 0.076 0.000 1.205 156 F HN 0.016 nan 8.300 nan 0.000 0.525 157 Y N -0.255 120.063 120.300 0.030 0.000 2.421 157 Y HA -0.124 4.428 4.550 0.004 0.000 0.292 157 Y C 2.502 178.244 175.900 -0.264 0.000 1.136 157 Y CA 1.025 58.910 58.100 -0.357 0.000 1.255 157 Y CB -0.834 37.035 38.460 -0.984 0.000 0.991 157 Y HN 0.110 nan 8.280 nan 0.000 0.552 158 S N -0.469 115.393 115.700 0.271 0.000 2.383 158 S HA -0.218 4.255 4.470 0.004 0.000 0.229 158 S C 2.208 176.898 174.600 0.149 0.000 1.030 158 S CA 1.427 59.864 58.200 0.394 0.000 1.002 158 S CB -0.094 63.451 63.200 0.575 0.000 0.829 158 S HN 0.458 nan 8.310 nan 0.000 0.467 159 R N 0.864 121.237 120.500 -0.212 0.000 2.057 159 R HA -0.005 4.337 4.340 0.004 0.000 0.224 159 R C 1.951 178.061 176.300 -0.316 0.000 1.136 159 R CA 1.062 56.845 56.100 -0.530 0.000 0.968 159 R CB -0.079 29.385 30.300 -1.392 0.000 0.863 159 R HN 0.264 nan 8.270 nan 0.000 0.433 160 E N 0.224 120.263 120.200 -0.268 0.000 2.106 160 E HA -0.139 4.214 4.350 0.004 0.000 0.192 160 E C 1.589 178.052 176.600 -0.228 0.000 0.984 160 E CA 1.029 57.292 56.400 -0.227 0.000 0.806 160 E CB 0.112 29.686 29.700 -0.209 0.000 0.750 160 E HN 0.375 nan 8.360 nan 0.000 0.458 161 M N -0.164 119.301 119.600 -0.225 0.000 2.313 161 M HA 0.155 4.638 4.480 0.004 0.000 0.273 161 M C 1.335 177.653 176.300 0.029 0.000 1.049 161 M CA 0.060 55.258 55.300 -0.171 0.000 1.004 161 M CB 1.045 33.450 32.600 -0.324 0.000 1.461 161 M HN -0.100 nan 8.290 nan 0.000 0.514 162 V N -1.132 118.803 119.914 0.036 0.000 3.629 162 V HA 0.289 4.411 4.120 0.004 0.000 0.194 162 V C 2.179 178.256 176.094 -0.028 0.000 1.343 162 V CA 0.953 63.309 62.300 0.094 0.000 1.292 162 V CB -0.661 31.309 31.823 0.245 0.000 1.287 162 V HN 0.255 nan 8.190 nan 0.000 0.554 163 A N 0.459 123.216 122.820 -0.106 0.000 1.865 163 A HA -0.166 4.156 4.320 0.004 0.000 0.217 163 A C 2.087 179.529 177.584 -0.238 0.000 1.191 163 A CA 2.309 54.176 52.037 -0.283 0.000 0.623 163 A CB -0.600 18.189 19.000 -0.352 0.000 0.826 163 A HN 0.486 nan 8.150 nan 0.000 0.444 164 I N 0.306 120.767 120.570 -0.182 0.000 2.113 164 I HA -0.150 4.022 4.170 0.004 0.000 0.238 164 I C -0.430 175.657 176.117 -0.049 0.000 1.070 164 I CA 1.587 62.805 61.300 -0.137 0.000 1.332 164 I CB -0.993 36.943 38.000 -0.106 0.000 1.044 164 I HN 0.254 nan 8.210 nan 0.000 0.402 165 P HA -0.169 nan 4.420 nan 0.000 0.218 165 P C 1.752 179.047 177.300 -0.009 0.000 1.148 165 P CA 2.004 65.102 63.100 -0.004 0.000 0.822 165 P CB -0.239 31.433 31.700 -0.047 0.000 0.784 166 S N 0.378 116.045 115.700 -0.054 0.000 2.383 166 S HA -0.153 4.320 4.470 0.004 0.000 0.229 166 S C 2.212 176.745 174.600 -0.111 0.000 1.030 166 S CA 1.394 59.551 58.200 -0.073 0.000 1.002 166 S CB -1.431 61.702 63.200 -0.111 0.000 0.829 166 S HN 0.154 nan 8.310 nan 0.000 0.467 167 A N 1.853 124.567 122.820 -0.175 0.000 1.930 167 A HA -0.084 4.239 4.320 0.004 0.000 0.217 167 A C 2.176 179.628 177.584 -0.219 0.000 1.175 167 A CA 1.377 53.270 52.037 -0.240 0.000 0.627 167 A CB -1.073 17.731 19.000 -0.327 0.000 0.815 167 A HN 0.731 nan 8.150 nan 0.000 0.443 168 H N -0.158 118.840 119.070 -0.120 0.000 2.321 168 H HA -0.047 4.512 4.556 0.004 0.000 0.300 168 H C 2.113 177.451 175.328 0.017 0.000 1.087 168 H CA 1.732 57.729 56.048 -0.085 0.000 1.319 168 H CB -0.331 29.285 29.762 -0.244 0.000 1.379 168 H HN 0.418 nan 8.280 nan 0.000 0.501 169 L N 0.289 121.586 121.223 0.123 0.000 2.042 169 L HA -0.169 4.174 4.340 0.004 0.000 0.210 169 L C 2.932 179.826 176.870 0.041 0.000 1.076 169 L CA 1.058 55.963 54.840 0.109 0.000 0.749 169 L CB -0.505 41.600 42.059 0.075 0.000 0.893 169 L HN 0.207 nan 8.230 nan 0.000 0.432 170 A N -0.106 122.702 122.820 -0.021 0.000 1.972 170 A HA -0.117 4.206 4.320 0.004 0.000 0.219 170 A C 2.433 179.997 177.584 -0.033 0.000 1.169 170 A CA 1.582 53.586 52.037 -0.055 0.000 0.635 170 A CB -0.627 18.309 19.000 -0.107 0.000 0.810 170 A HN 0.403 nan 8.150 nan 0.000 0.446 171 A N -2.001 120.807 122.820 -0.019 0.000 2.168 171 A HA 0.376 4.699 4.320 0.004 0.000 0.215 171 A C 1.786 179.394 177.584 0.041 0.000 1.152 171 A CA 1.452 53.490 52.037 0.002 0.000 0.716 171 A CB -0.718 18.278 19.000 -0.007 0.000 0.794 171 A HN 1.862 nan 8.150 nan 0.000 0.465 172 G N -2.358 106.480 108.800 0.063 0.000 2.154 172 G HA2 -0.199 3.764 3.960 0.004 0.000 0.186 172 G HA3 -0.199 3.764 3.960 0.004 0.000 0.186 172 G C 0.030 174.975 174.900 0.074 0.000 1.000 172 G CA -0.127 45.001 45.100 0.048 0.000 0.664 172 G HN 0.621 nan 8.290 nan 0.000 0.513 173 F N 2.779 122.732 119.950 0.006 0.000 2.578 173 F HA 0.483 5.012 4.527 0.004 0.000 0.381 173 F C -1.459 174.320 175.800 -0.033 0.000 1.069 173 F CA -1.436 56.562 58.000 -0.005 0.000 1.231 173 F CB 0.617 39.629 39.000 0.019 0.000 1.086 173 F HN -0.018 nan 8.300 nan 0.000 0.564 174 P HA -0.083 nan 4.420 nan 0.000 0.262 174 P C 0.596 177.770 177.300 -0.210 0.000 1.199 174 P CA 0.062 62.957 63.100 -0.341 0.000 0.763 174 P CB 0.610 32.043 31.700 -0.445 0.000 0.790 175 L N 4.979 126.152 121.223 -0.083 0.000 1.997 175 L HA -0.274 4.068 4.340 0.004 0.000 0.216 175 L C 2.054 178.674 176.870 -0.417 0.000 1.074 175 L CA 2.710 57.506 54.840 -0.072 0.000 0.763 175 L CB -1.506 40.577 42.059 0.040 0.000 0.890 175 L HN 0.417 nan 8.230 nan 0.000 0.434 176 S N -1.733 113.622 115.700 -0.574 0.000 2.493 176 S HA -0.165 4.307 4.470 0.004 0.000 0.243 176 S C 1.500 175.757 174.600 -0.572 0.000 0.991 176 S CA 1.300 58.917 58.200 -0.971 0.000 0.957 176 S CB -0.685 62.283 63.200 -0.386 0.000 0.756 176 S HN 0.731 nan 8.310 nan 0.000 0.521 177 E N 0.655 120.660 120.200 -0.325 0.000 2.481 177 E HA 0.105 4.457 4.350 0.004 0.000 0.198 177 E C 1.742 178.424 176.600 0.136 0.000 1.027 177 E CA 0.387 56.712 56.400 -0.125 0.000 0.900 177 E CB 0.564 30.099 29.700 -0.276 0.000 0.993 177 E HN 0.609 nan 8.360 nan 0.000 0.482 178 V N -2.045 117.931 119.914 0.104 0.000 2.809 178 V HA 0.179 4.301 4.120 0.004 0.000 0.256 178 V C 0.868 176.992 176.094 0.051 0.000 1.080 178 V CA 1.151 63.521 62.300 0.117 0.000 1.102 178 V CB -0.237 31.631 31.823 0.075 0.000 0.705 178 V HN 0.170 nan 8.190 nan 0.000 0.475 179 G N 0.430 109.257 108.800 0.044 0.000 2.317 179 G HA2 0.377 4.339 3.960 0.004 0.000 0.293 179 G HA3 0.377 4.339 3.960 0.004 0.000 0.293 179 G C -0.690 174.298 174.900 0.146 0.000 1.287 179 G CA -0.740 44.408 45.100 0.081 0.000 0.850 179 G HN 0.777 nan 8.290 nan 0.000 0.515 180 R N 0.229 120.819 120.500 0.151 0.000 2.641 180 R HA 0.548 4.891 4.340 0.004 0.000 0.269 180 R C -2.336 174.127 176.300 0.272 0.000 1.074 180 R CA -0.931 55.279 56.100 0.183 0.000 1.133 180 R CB 0.584 30.948 30.300 0.105 0.000 1.029 180 R HN 0.342 nan 8.270 nan 0.000 0.488 181 P HA 0.056 nan 4.420 nan 0.000 0.271 181 P C -0.775 176.503 177.300 -0.037 0.000 1.218 181 P CA -0.077 63.035 63.100 0.020 0.000 0.780 181 P CB 0.710 32.414 31.700 0.006 0.000 0.901 182 L N 2.182 123.330 121.223 -0.124 0.000 2.317 182 L HA 0.344 4.687 4.340 0.004 0.000 0.281 182 L C 1.145 177.954 176.870 -0.103 0.000 1.024 182 L CA -0.776 54.003 54.840 -0.103 0.000 0.810 182 L CB 1.161 43.154 42.059 -0.109 0.000 1.240 182 L HN 0.326 nan 8.230 nan 0.000 0.427 183 E N 0.933 121.053 120.200 -0.134 0.000 2.392 183 E HA -0.071 4.281 4.350 0.004 0.000 0.256 183 E C -0.003 176.526 176.600 -0.119 0.000 1.145 183 E CA -0.199 56.137 56.400 -0.106 0.000 0.929 183 E CB 1.007 30.645 29.700 -0.105 0.000 0.998 183 E HN 0.563 nan 8.360 nan 0.000 0.442 184 D N 0.532 120.949 120.400 0.028 0.000 2.123 184 D HA -0.206 4.436 4.640 0.004 0.000 0.196 184 D C 1.800 178.105 176.300 0.010 0.000 0.992 184 D CA 1.416 55.469 54.000 0.089 0.000 0.833 184 D CB 0.072 40.961 40.800 0.148 0.000 0.954 184 D HN 0.580 nan 8.370 nan 0.000 0.455 185 H N -0.303 118.781 119.070 0.023 0.000 2.521 185 H HA 0.064 4.623 4.556 0.004 0.000 0.286 185 H C 1.168 176.496 175.328 0.001 0.000 1.034 185 H CA 0.925 56.978 56.048 0.008 0.000 1.278 185 H CB -0.243 29.524 29.762 0.008 0.000 1.386 185 H HN 0.336 nan 8.280 nan 0.000 0.567 186 E N 0.877 120.809 120.200 -0.446 0.000 2.435 186 E HA 0.166 4.518 4.350 0.004 0.000 0.195 186 E C 0.247 176.764 176.600 -0.137 0.000 1.029 186 E CA -0.085 56.143 56.400 -0.286 0.000 0.865 186 E CB 0.440 29.939 29.700 -0.334 0.000 0.833 186 E HN 0.482 nan 8.360 nan 0.000 0.510 187 I N 2.323 122.817 120.570 -0.127 0.000 2.312 187 I HA 0.072 4.245 4.170 0.004 0.000 0.291 187 I C 0.008 176.073 176.117 -0.087 0.000 1.031 187 I CA -0.628 60.601 61.300 -0.118 0.000 1.293 187 I CB 1.256 39.148 38.000 -0.179 0.000 1.403 187 I HN -0.231 nan 8.210 nan 0.000 0.484 188 V N 7.218 127.092 119.914 -0.067 0.000 2.655 188 V HA 0.103 4.226 4.120 0.004 0.000 0.300 188 V C 0.395 176.440 176.094 -0.082 0.000 1.044 188 V CA 0.074 62.347 62.300 -0.045 0.000 1.095 188 V CB 0.695 32.508 31.823 -0.016 0.000 0.952 188 V HN 0.630 nan 8.190 nan 0.000 0.485 189 R N 3.239 123.688 120.500 -0.083 0.000 2.740 189 R HA 0.644 4.986 4.340 0.004 0.000 0.282 189 R C -0.622 175.621 176.300 -0.095 0.000 0.969 189 R CA -0.568 55.424 56.100 -0.180 0.000 0.918 189 R CB 1.511 31.700 30.300 -0.184 0.000 1.175 189 R HN 0.612 nan 8.270 nan 0.000 0.464 190 F N -0.170 119.766 119.950 -0.023 0.000 2.377 190 F HA 0.498 5.027 4.527 0.004 0.000 0.328 190 F C 0.019 175.809 175.800 -0.016 0.000 1.094 190 F CA -1.497 56.493 58.000 -0.017 0.000 1.093 190 F CB 0.491 39.480 39.000 -0.019 0.000 1.214 190 F HN 0.548 nan 8.300 nan 0.000 0.518 191 N N 1.593 120.478 118.700 0.310 0.000 2.488 191 N HA 0.389 5.132 4.740 0.004 0.000 0.274 191 N C -1.012 174.657 175.510 0.265 0.000 1.111 191 N CA -0.987 52.179 53.050 0.193 0.000 0.974 191 N CB 1.110 39.661 38.487 0.107 0.000 1.089 191 N HN 0.597 nan 8.380 nan 0.000 0.465 192 R N 1.952 122.567 120.500 0.193 0.000 2.288 192 R HA 0.308 4.651 4.340 0.004 0.000 0.326 192 R C -2.156 174.193 176.300 0.083 0.000 0.959 192 R CA -1.762 54.438 56.100 0.166 0.000 0.834 192 R CB 0.939 31.359 30.300 0.200 0.000 1.157 192 R HN 0.597 nan 8.270 nan 0.000 0.470 193 P HA -0.010 nan 4.420 nan 0.000 0.262 193 P C -0.766 176.557 177.300 0.037 0.000 1.182 193 P CA -0.010 63.112 63.100 0.036 0.000 0.761 193 P CB 0.768 32.481 31.700 0.021 0.000 0.795 194 A N 3.370 126.208 122.820 0.030 0.000 2.286 194 A HA 0.371 4.693 4.320 0.004 0.000 0.286 194 A C 0.081 177.682 177.584 0.029 0.000 1.097 194 A CA -0.720 51.334 52.037 0.029 0.000 0.821 194 A CB 0.539 19.549 19.000 0.018 0.000 1.076 194 A HN 0.406 nan 8.150 nan 0.000 0.490 195 V N 3.100 123.034 119.914 0.033 0.000 2.479 195 V HA 0.135 4.258 4.120 0.004 0.000 0.281 195 V C 0.732 176.836 176.094 0.018 0.000 1.031 195 V CA -0.020 62.298 62.300 0.031 0.000 1.038 195 V CB 0.055 31.901 31.823 0.038 0.000 0.981 195 V HN 1.002 nan 8.190 nan 0.000 0.478 196 E N 4.837 125.046 120.200 0.015 0.000 2.254 196 E HA 0.486 4.839 4.350 0.004 0.000 0.261 196 E C -0.703 175.901 176.600 0.007 0.000 1.051 196 E CA -0.953 55.453 56.400 0.010 0.000 0.902 196 E CB 1.822 31.527 29.700 0.009 0.000 1.168 196 E HN 0.617 nan 8.360 nan 0.000 0.423 197 Q N 0.664 120.466 119.800 0.004 0.000 2.316 197 Q HA 0.235 4.578 4.340 0.004 0.000 0.264 197 Q C -1.819 174.182 176.000 0.001 0.000 0.987 197 Q CA -0.626 55.178 55.803 0.001 0.000 0.852 197 Q CB 1.616 30.352 28.738 -0.002 0.000 1.287 197 Q HN 0.553 nan 8.270 nan 0.000 0.448 198 D N 2.940 123.341 120.400 0.001 0.000 2.542 198 D HA 0.484 5.126 4.640 0.004 0.000 0.252 198 D C 0.462 176.761 176.300 -0.000 0.000 1.222 198 D CA 0.754 54.754 54.000 0.001 0.000 0.895 198 D CB 0.898 41.700 40.800 0.002 0.000 1.207 198 D HN 0.783 nan 8.370 nan 0.000 0.558 199 G N 4.016 112.815 108.800 -0.001 0.000 2.591 199 G HA2 -0.315 3.648 3.960 0.004 0.000 0.298 199 G HA3 -0.315 3.648 3.960 0.004 0.000 0.298 199 G C 0.670 175.568 174.900 -0.003 0.000 1.195 199 G CA 0.338 45.436 45.100 -0.002 0.000 0.989 199 G HN 0.539 nan 8.290 nan 0.000 0.551 200 E N 1.462 121.660 120.200 -0.004 0.000 2.498 200 E HA 0.480 4.833 4.350 0.004 0.000 0.203 200 E C 1.237 177.834 176.600 -0.005 0.000 1.013 200 E CA 0.599 56.996 56.400 -0.005 0.000 0.927 200 E CB 0.595 30.291 29.700 -0.007 0.000 1.012 200 E HN 0.866 nan 8.360 nan 0.000 0.482 201 A N 1.337 124.156 122.820 -0.002 0.000 2.401 201 A HA 0.389 4.711 4.320 0.004 0.000 0.259 201 A C 0.228 177.812 177.584 0.001 0.000 1.103 201 A CA -0.234 51.803 52.037 0.000 0.000 0.789 201 A CB 0.248 19.250 19.000 0.003 0.000 1.035 201 A HN 0.161 nan 8.150 nan 0.000 0.491 202 L N 2.358 123.582 121.223 0.001 0.000 2.350 202 L HA 0.452 4.795 4.340 0.004 0.000 0.275 202 L C -0.671 176.206 176.870 0.011 0.000 1.099 202 L CA -0.584 54.259 54.840 0.004 0.000 0.808 202 L CB 1.410 43.469 42.059 0.001 0.000 1.149 202 L HN 0.407 nan 8.230 nan 0.000 0.442 203 V N 2.732 122.654 119.914 0.014 0.000 2.380 203 V HA 0.597 4.720 4.120 0.004 0.000 0.286 203 V C 0.413 176.521 176.094 0.022 0.000 1.015 203 V CA -0.266 62.044 62.300 0.018 0.000 0.834 203 V CB 1.060 32.892 31.823 0.014 0.000 1.009 203 V HN 1.000 nan 8.190 nan 0.000 0.428 204 G N 3.495 112.312 108.800 0.027 0.000 3.302 204 G HA2 0.858 4.821 3.960 0.004 0.000 0.170 204 G HA3 0.858 4.821 3.960 0.004 0.000 0.170 204 G C -0.471 174.444 174.900 0.026 0.000 1.119 204 G CA 0.103 45.222 45.100 0.031 0.000 0.826 204 G HN 1.094 nan 8.290 nan 0.000 0.646 205 V N -2.800 117.129 119.914 0.024 0.000 3.181 205 V HA 0.739 4.862 4.120 0.004 0.000 0.308 205 V C -0.509 175.596 176.094 0.018 0.000 1.214 205 V CA -1.081 61.230 62.300 0.018 0.000 1.053 205 V CB 1.460 33.286 31.823 0.006 0.000 1.069 205 V HN 0.549 nan 8.190 nan 0.000 0.441 206 V N 2.857 122.783 119.914 0.019 0.000 2.415 206 V HA 0.204 4.326 4.120 0.004 0.000 0.267 206 V C 1.702 177.798 176.094 0.002 0.000 1.042 206 V CA 0.933 63.245 62.300 0.021 0.000 1.000 206 V CB 0.375 32.211 31.823 0.021 0.000 1.015 206 V HN 1.219 nan 8.190 nan 0.000 0.478 207 S N 3.764 119.464 115.700 -0.000 0.000 2.436 207 S HA 0.345 4.817 4.470 0.004 0.000 0.228 207 S C 0.702 175.293 174.600 -0.015 0.000 1.014 207 S CA 0.424 58.605 58.200 -0.032 0.000 0.950 207 S CB 0.222 63.365 63.200 -0.096 0.000 0.784 207 S HN 1.224 nan 8.310 nan 0.000 0.504 208 A N 0.586 123.413 122.820 0.012 0.000 2.594 208 A HA 0.617 4.939 4.320 0.004 0.000 0.296 208 A C -1.165 176.286 177.584 -0.220 0.000 1.061 208 A CA -0.831 51.153 52.037 -0.089 0.000 0.689 208 A CB 0.767 19.723 19.000 -0.074 0.000 1.280 208 A HN 0.197 nan 8.150 nan 0.000 0.406 209 I N 2.096 122.471 120.570 -0.325 0.000 2.325 209 I HA 0.214 4.386 4.170 0.004 0.000 0.291 209 I C -0.169 175.441 176.117 -0.845 0.000 1.019 209 I CA -0.058 60.940 61.300 -0.503 0.000 1.302 209 I CB 1.152 38.909 38.000 -0.406 0.000 1.401 209 I HN 0.758 nan 8.210 nan 0.000 0.485 210 D N 7.019 126.914 120.400 -0.841 0.000 2.453 210 D HA 0.088 4.730 4.640 0.004 0.000 0.223 210 D C 0.145 176.169 176.300 -0.460 0.000 1.183 210 D CA -0.111 53.366 54.000 -0.872 0.000 0.933 210 D CB 0.173 40.319 40.800 -1.090 0.000 1.038 210 D HN 0.270 nan 8.370 nan 0.000 0.513 211 H N 3.526 122.460 119.070 -0.226 0.000 2.615 211 H HA 0.181 4.740 4.556 0.004 0.000 0.363 211 H C -1.405 173.675 175.328 -0.415 0.000 1.148 211 H CA -1.534 54.407 56.048 -0.179 0.000 1.401 211 H CB 0.817 30.503 29.762 -0.126 0.000 1.461 211 H HN 0.436 nan 8.280 nan 0.000 0.588 212 P HA 0.045 nan 4.420 nan 0.000 0.257 212 P C 0.468 177.645 177.300 -0.206 0.000 1.325 212 P CA 0.310 63.218 63.100 -0.320 0.000 0.850 212 P CB 0.029 31.470 31.700 -0.432 0.000 1.324 213 F N 0.279 120.265 119.950 0.061 0.000 2.569 213 F HA 0.325 4.854 4.527 0.004 0.000 0.295 213 F C 1.987 177.670 175.800 -0.196 0.000 1.115 213 F CA 0.722 58.691 58.000 -0.051 0.000 1.450 213 F CB -1.088 37.830 39.000 -0.137 0.000 1.107 213 F HN 0.086 nan 8.300 nan 0.000 0.563 214 G N 0.527 109.167 108.800 -0.267 0.000 2.136 214 G HA2 -0.285 3.678 3.960 0.004 0.000 0.242 214 G HA3 -0.285 3.678 3.960 0.004 0.000 0.242 214 G C 0.059 174.718 174.900 -0.402 0.000 0.989 214 G CA -0.150 44.417 45.100 -0.888 0.000 0.682 214 G HN 0.285 nan 8.290 nan 0.000 0.522 215 N N -0.486 118.118 118.700 -0.160 0.000 2.453 215 N HA 0.388 5.131 4.740 0.004 0.000 0.253 215 N C 0.193 175.639 175.510 -0.106 0.000 1.252 215 N CA 0.103 53.158 53.050 0.009 0.000 0.917 215 N CB 1.469 40.135 38.487 0.298 0.000 1.117 215 N HN 0.130 nan 8.380 nan 0.000 0.442 216 V N 2.086 122.030 119.914 0.050 0.000 2.357 216 V HA 0.254 4.377 4.120 0.004 0.000 0.284 216 V C -0.726 175.518 176.094 0.251 0.000 1.018 216 V CA -0.766 61.548 62.300 0.023 0.000 0.841 216 V CB 0.597 32.405 31.823 -0.024 0.000 0.991 216 V HN 0.514 nan 8.190 nan 0.000 0.437 217 W N 3.405 124.663 121.300 -0.070 0.000 2.391 217 W HA 0.618 5.280 4.660 0.004 0.000 0.311 217 W C 0.720 177.180 176.519 -0.098 0.000 1.087 217 W CA -1.016 56.276 57.345 -0.088 0.000 1.209 217 W CB 1.422 30.838 29.460 -0.073 0.000 1.273 217 W HN 0.650 nan 8.180 nan 0.000 0.482 218 T N -0.575 114.040 114.554 0.101 0.000 2.936 218 T HA 0.210 4.562 4.350 0.004 0.000 0.282 218 T C 0.827 175.529 174.700 0.005 0.000 1.003 218 T CA -0.718 61.411 62.100 0.047 0.000 1.005 218 T CB 1.323 70.216 68.868 0.042 0.000 1.097 218 T HN 0.396 nan 8.240 nan 0.000 0.532 219 N N 0.280 118.988 118.700 0.014 0.000 2.314 219 N HA 0.053 4.795 4.740 0.004 0.000 0.200 219 N C -0.100 175.604 175.510 0.324 0.000 1.135 219 N CA -0.262 52.807 53.050 0.031 0.000 0.835 219 N CB -0.468 38.016 38.487 -0.005 0.000 0.989 219 N HN 0.709 nan 8.380 nan 0.000 0.478 220 I N 1.681 122.406 120.570 0.258 0.000 2.322 220 I HA 0.069 4.242 4.170 0.004 0.000 0.292 220 I C 0.265 176.467 176.117 0.143 0.000 1.060 220 I CA -0.491 60.910 61.300 0.169 0.000 1.309 220 I CB -0.009 38.026 38.000 0.059 0.000 1.415 220 I HN 0.122 nan 8.210 nan 0.000 0.492 221 H N 5.523 124.540 119.070 -0.090 0.000 2.488 221 H HA 0.244 4.803 4.556 0.004 0.000 0.347 221 H C 1.366 176.516 175.328 -0.297 0.000 1.174 221 H CA -0.348 55.438 56.048 -0.436 0.000 1.307 221 H CB 1.119 30.515 29.762 -0.609 0.000 1.517 221 H HN 0.489 nan 8.280 nan 0.000 0.554 222 R N 0.825 120.854 120.500 -0.785 0.000 2.159 222 R HA -0.241 4.101 4.340 0.004 0.000 0.252 222 R C 1.484 177.680 176.300 -0.173 0.000 1.144 222 R CA 2.705 58.520 56.100 -0.475 0.000 0.961 222 R CB -0.966 28.978 30.300 -0.593 0.000 0.877 222 R HN 0.874 nan 8.270 nan 0.000 0.444 223 T N -1.497 113.095 114.554 0.063 0.000 2.788 223 T HA -0.113 4.240 4.350 0.004 0.000 0.268 223 T C 1.506 176.194 174.700 -0.020 0.000 1.044 223 T CA 1.490 63.608 62.100 0.029 0.000 1.139 223 T CB -0.334 68.555 68.868 0.036 0.000 0.867 223 T HN 0.312 nan 8.240 nan 0.000 0.454 224 D N 1.324 121.717 120.400 -0.012 0.000 2.144 224 D HA 0.023 4.666 4.640 0.004 0.000 0.200 224 D C 2.168 178.441 176.300 -0.045 0.000 0.978 224 D CA 0.898 54.885 54.000 -0.022 0.000 0.833 224 D CB -0.070 40.730 40.800 -0.001 0.000 0.961 224 D HN 0.403 nan 8.370 nan 0.000 0.470 225 L N 0.927 122.105 121.223 -0.076 0.000 1.961 225 L HA -0.068 4.275 4.340 0.004 0.000 0.209 225 L C 1.080 177.898 176.870 -0.087 0.000 1.075 225 L CA 0.852 55.637 54.840 -0.092 0.000 0.749 225 L CB -0.659 41.315 42.059 -0.142 0.000 0.890 225 L HN -0.106 nan 8.230 nan 0.000 0.433 226 E N 0.805 120.942 120.200 -0.106 0.000 2.508 226 E HA -0.137 4.216 4.350 0.004 0.000 0.266 226 E C 0.021 176.585 176.600 -0.060 0.000 1.010 226 E CA 0.050 56.398 56.400 -0.087 0.000 0.955 226 E CB 0.160 29.805 29.700 -0.091 0.000 0.946 226 E HN 0.022 nan 8.360 nan 0.000 0.454 227 K N 0.196 120.566 120.400 -0.050 0.000 3.012 227 K HA -0.263 4.059 4.320 0.004 0.000 0.259 227 K C -0.219 176.360 176.600 -0.036 0.000 0.989 227 K CA 1.063 57.327 56.287 -0.038 0.000 0.728 227 K CB -1.484 30.995 32.500 -0.035 0.000 1.260 227 K HN 0.580 nan 8.250 nan 0.000 0.480 228 A N -2.473 120.323 122.820 -0.040 0.000 2.377 228 A HA 0.583 4.906 4.320 0.004 0.000 0.174 228 A C 1.440 179.004 177.584 -0.033 0.000 1.663 228 A CA 0.922 52.938 52.037 -0.034 0.000 1.219 228 A CB 0.653 19.631 19.000 -0.037 0.000 1.499 228 A HN 0.944 nan 8.150 nan 0.000 0.481 229 G N -0.728 108.048 108.800 -0.040 0.000 2.284 229 G HA2 -0.091 3.871 3.960 0.004 0.000 0.201 229 G HA3 -0.091 3.871 3.960 0.004 0.000 0.201 229 G C -0.153 174.721 174.900 -0.043 0.000 0.998 229 G CA -0.022 45.057 45.100 -0.036 0.000 0.651 229 G HN 0.389 nan 8.290 nan 0.000 0.489 230 I N 2.530 123.065 120.570 -0.058 0.000 2.396 230 I HA 0.598 4.770 4.170 0.004 0.000 0.289 230 I C 1.029 177.082 176.117 -0.106 0.000 1.056 230 I CA 0.700 61.957 61.300 -0.072 0.000 1.365 230 I CB 1.319 39.272 38.000 -0.078 0.000 1.407 230 I HN 0.303 nan 8.210 nan 0.000 0.509 231 G N 3.683 112.429 108.800 -0.090 0.000 2.818 231 G HA2 0.301 4.264 3.960 0.004 0.000 0.286 231 G HA3 0.301 4.264 3.960 0.004 0.000 0.286 231 G C -0.383 174.475 174.900 -0.070 0.000 1.364 231 G CA -0.435 44.596 45.100 -0.115 0.000 0.938 231 G HN 0.346 nan 8.290 nan 0.000 0.490 232 Y N 0.271 120.547 120.300 -0.039 0.000 2.822 232 Y HA 0.090 4.643 4.550 0.005 0.000 0.318 232 Y C 2.007 177.892 175.900 -0.025 0.000 1.184 232 Y CA 1.153 59.231 58.100 -0.036 0.000 1.371 232 Y CB 0.065 38.502 38.460 -0.039 0.000 1.002 232 Y HN 0.527 nan 8.280 nan 0.000 0.529 233 G N -2.036 106.836 108.800 0.121 0.000 3.581 233 G HA2 0.373 4.336 3.960 0.004 0.000 0.248 233 G HA3 0.373 4.336 3.960 0.004 0.000 0.248 233 G C 0.075 175.003 174.900 0.047 0.000 1.037 233 G CA 0.189 45.335 45.100 0.077 0.000 0.902 233 G HN 0.341 nan 8.290 nan 0.000 0.512 234 A N 0.889 123.729 122.820 0.033 0.000 2.450 234 A HA 0.580 4.903 4.320 0.004 0.000 0.255 234 A C 0.497 178.095 177.584 0.023 0.000 1.096 234 A CA -0.299 51.748 52.037 0.016 0.000 0.778 234 A CB 0.151 19.148 19.000 -0.005 0.000 1.031 234 A HN 0.316 nan 8.150 nan 0.000 0.494 235 R N 1.736 122.249 120.500 0.022 0.000 2.404 235 R HA 0.295 4.638 4.340 0.004 0.000 0.315 235 R C -0.716 175.598 176.300 0.023 0.000 1.032 235 R CA 0.401 56.517 56.100 0.027 0.000 0.992 235 R CB -0.060 30.255 30.300 0.024 0.000 0.959 235 R HN 0.669 nan 8.270 nan 0.000 0.428 236 L N 3.164 124.405 121.223 0.031 0.000 2.334 236 L HA 0.546 4.888 4.340 0.004 0.000 0.273 236 L C 0.182 177.078 176.870 0.045 0.000 1.013 236 L CA -0.936 53.922 54.840 0.029 0.000 0.816 236 L CB 1.877 43.950 42.059 0.022 0.000 1.278 236 L HN 0.455 nan 8.230 nan 0.000 0.431 237 R N 2.560 123.084 120.500 0.039 0.000 2.288 237 R HA 0.502 4.845 4.340 0.004 0.000 0.326 237 R C -1.575 174.762 176.300 0.062 0.000 0.959 237 R CA -0.713 55.418 56.100 0.051 0.000 0.834 237 R CB 1.148 31.465 30.300 0.029 0.000 1.157 237 R HN 0.381 nan 8.270 nan 0.000 0.470 238 L N 4.331 125.620 121.223 0.109 0.000 2.298 238 L HA 0.460 4.802 4.340 0.004 0.000 0.284 238 L C -1.093 175.884 176.870 0.178 0.000 1.013 238 L CA 0.030 54.946 54.840 0.126 0.000 0.824 238 L CB 1.835 43.970 42.059 0.125 0.000 1.221 238 L HN 0.592 nan 8.230 nan 0.000 0.418 239 T N 6.462 121.082 114.554 0.109 0.000 2.771 239 T HA 0.619 4.972 4.350 0.004 0.000 0.281 239 T C -0.148 174.615 174.700 0.104 0.000 0.982 239 T CA -0.310 61.841 62.100 0.085 0.000 0.978 239 T CB 0.890 69.773 68.868 0.026 0.000 0.930 239 T HN 0.426 nan 8.240 nan 0.000 0.447 240 L N 2.594 123.897 121.223 0.134 0.000 2.334 240 L HA 0.445 4.787 4.340 0.004 0.000 0.276 240 L C 0.654 177.569 176.870 0.076 0.000 1.014 240 L CA -0.696 54.219 54.840 0.126 0.000 0.815 240 L CB 1.314 43.494 42.059 0.202 0.000 1.268 240 L HN 0.666 nan 8.230 nan 0.000 0.428 241 D N 2.154 122.590 120.400 0.060 0.000 3.059 241 D HA -0.201 4.442 4.640 0.004 0.000 0.220 241 D C 1.103 177.418 176.300 0.025 0.000 1.169 241 D CA 1.564 55.590 54.000 0.043 0.000 0.902 241 D CB -0.663 40.168 40.800 0.052 0.000 1.116 241 D HN 1.083 nan 8.370 nan 0.000 0.417 242 G N -2.666 106.147 108.800 0.021 0.000 2.189 242 G HA2 -0.336 3.626 3.960 0.004 0.000 0.267 242 G HA3 -0.336 3.626 3.960 0.004 0.000 0.267 242 G C 0.982 175.877 174.900 -0.008 0.000 0.975 242 G CA 0.919 46.024 45.100 0.008 0.000 0.644 242 G HN 0.851 nan 8.290 nan 0.000 0.537 243 V N -0.284 119.621 119.914 -0.015 0.000 3.161 243 V HA 0.359 4.482 4.120 0.004 0.000 0.221 243 V C 1.398 177.435 176.094 -0.095 0.000 1.296 243 V CA 0.390 62.663 62.300 -0.045 0.000 1.306 243 V CB 0.073 31.872 31.823 -0.039 0.000 1.171 243 V HN 0.233 nan 8.190 nan 0.000 0.513 244 L N 4.696 125.854 121.223 -0.108 0.000 2.407 244 L HA 0.277 4.619 4.340 0.004 0.000 0.282 244 L C -2.382 174.293 176.870 -0.324 0.000 1.110 244 L CA -1.020 53.664 54.840 -0.261 0.000 0.863 244 L CB 0.655 42.596 42.059 -0.198 0.000 1.207 244 L HN 0.223 nan 8.230 nan 0.000 0.454 245 P HA 0.416 nan 4.420 nan 0.000 0.292 245 P C -1.198 175.718 177.300 -0.640 0.000 1.283 245 P CA -0.375 62.527 63.100 -0.330 0.000 0.835 245 P CB 1.214 32.792 31.700 -0.204 0.000 1.017 246 F N 0.182 120.124 119.950 -0.014 0.000 2.565 246 F HA 0.476 5.006 4.527 0.005 0.000 0.313 246 F C 0.601 176.410 175.800 0.015 0.000 1.091 246 F CA -0.606 57.397 58.000 0.006 0.000 0.915 246 F CB 2.532 41.548 39.000 0.026 0.000 1.208 246 F HN 0.188 nan 8.300 nan 0.000 0.453 247 E N 1.469 121.781 120.200 0.188 0.000 2.234 247 E HA 0.849 5.202 4.350 0.004 0.000 0.266 247 E C -1.294 175.377 176.600 0.119 0.000 0.877 247 E CA -0.922 55.550 56.400 0.120 0.000 0.758 247 E CB 2.363 32.103 29.700 0.065 0.000 1.170 247 E HN 0.751 nan 8.360 nan 0.000 0.415 248 A N 3.556 126.434 122.820 0.096 0.000 2.581 248 A HA 0.500 4.822 4.320 0.004 0.000 0.294 248 A C -2.947 174.679 177.584 0.069 0.000 1.035 248 A CA -1.290 50.798 52.037 0.085 0.000 0.684 248 A CB 0.953 20.015 19.000 0.103 0.000 1.282 248 A HN 0.350 nan 8.150 nan 0.000 0.417 249 P HA 0.337 nan 4.420 nan 0.000 0.269 249 P C -0.363 176.982 177.300 0.075 0.000 1.209 249 P CA -0.186 62.948 63.100 0.058 0.000 0.776 249 P CB 0.385 32.115 31.700 0.051 0.000 0.876 250 L N 3.954 125.223 121.223 0.078 0.000 2.418 250 L HA 0.282 4.625 4.340 0.004 0.000 0.274 250 L C 0.251 177.249 176.870 0.213 0.000 1.135 250 L CA 1.080 55.988 54.840 0.114 0.000 0.870 250 L CB -0.581 41.506 42.059 0.048 0.000 1.154 250 L HN 0.501 nan 8.230 nan 0.000 0.462 251 T N 2.605 117.284 114.554 0.209 0.000 2.916 251 T HA 0.580 4.933 4.350 0.004 0.000 0.292 251 T C -2.188 172.556 174.700 0.073 0.000 1.055 251 T CA -1.523 60.638 62.100 0.101 0.000 1.009 251 T CB 1.762 70.635 68.868 0.008 0.000 1.118 251 T HN 0.409 nan 8.240 nan 0.000 0.497 252 P HA 0.154 nan 4.420 nan 0.000 0.225 252 P C 0.527 177.685 177.300 -0.237 0.000 1.156 252 P CA 0.666 63.602 63.100 -0.272 0.000 0.787 252 P CB 0.263 31.647 31.700 -0.526 0.000 0.802 253 T N -2.771 111.598 114.554 -0.309 0.000 2.754 253 T HA 0.431 4.784 4.350 0.004 0.000 0.296 253 T C 0.125 174.508 174.700 -0.529 0.000 1.205 253 T CA -0.504 61.269 62.100 -0.545 0.000 1.009 253 T CB 0.166 68.834 68.868 -0.335 0.000 1.368 253 T HN -0.347 nan 8.240 nan 0.000 0.509 254 F N 1.078 120.859 119.950 -0.282 0.000 2.128 254 F HA 0.184 4.713 4.527 0.003 0.000 0.295 254 F C 2.751 178.473 175.800 -0.131 0.000 1.100 254 F CA 1.107 58.964 58.000 -0.239 0.000 1.260 254 F CB -0.877 37.968 39.000 -0.258 0.000 1.009 254 F HN 0.616 nan 8.300 nan 0.000 0.476 255 A N -0.161 122.705 122.820 0.078 0.000 2.125 255 A HA -0.153 4.170 4.320 0.004 0.000 0.219 255 A C 1.726 179.311 177.584 0.002 0.000 1.156 255 A CA 1.626 53.682 52.037 0.032 0.000 0.671 255 A CB -0.794 18.215 19.000 0.015 0.000 0.794 255 A HN 0.272 nan 8.150 nan 0.000 0.459 256 D N 0.325 120.709 120.400 -0.026 0.000 2.218 256 D HA -0.055 4.588 4.640 0.004 0.000 0.204 256 D C 2.056 178.355 176.300 -0.002 0.000 0.976 256 D CA 1.211 55.193 54.000 -0.030 0.000 0.853 256 D CB -0.288 40.475 40.800 -0.062 0.000 0.939 256 D HN 0.463 nan 8.370 nan 0.000 0.481 257 A N 0.154 122.983 122.820 0.016 0.000 2.131 257 A HA 0.201 4.523 4.320 0.004 0.000 0.220 257 A C 1.672 179.276 177.584 0.033 0.000 1.158 257 A CA 1.815 53.875 52.037 0.037 0.000 0.665 257 A CB -0.465 18.570 19.000 0.060 0.000 0.795 257 A HN 0.362 nan 8.150 nan 0.000 0.460 258 G N -0.616 108.198 108.800 0.022 0.000 2.596 258 G HA2 -0.273 3.689 3.960 0.004 0.000 0.258 258 G HA3 -0.273 3.689 3.960 0.004 0.000 0.258 258 G C -0.172 174.740 174.900 0.021 0.000 1.207 258 G CA -0.024 45.087 45.100 0.019 0.000 0.954 258 G HN 0.663 nan 8.290 nan 0.000 0.551 259 E N 0.920 121.134 120.200 0.023 0.000 2.653 259 E HA 0.200 4.553 4.350 0.004 0.000 0.264 259 E C 0.740 177.354 176.600 0.025 0.000 0.949 259 E CA 0.236 56.650 56.400 0.023 0.000 0.953 259 E CB 0.425 30.140 29.700 0.027 0.000 0.925 259 E HN 0.450 nan 8.360 nan 0.000 0.475 260 I N 2.580 123.160 120.570 0.017 0.000 2.906 260 I HA -0.215 3.958 4.170 0.004 0.000 0.301 260 I C 1.596 177.726 176.117 0.021 0.000 1.221 260 I CA 1.551 62.858 61.300 0.013 0.000 1.435 260 I CB -0.191 37.811 38.000 0.004 0.000 1.345 260 I HN 0.970 nan 8.210 nan 0.000 0.558 261 G N 4.034 112.848 108.800 0.024 0.000 2.234 261 G HA2 -0.248 3.715 3.960 0.004 0.000 0.235 261 G HA3 -0.248 3.715 3.960 0.004 0.000 0.235 261 G C 0.299 175.237 174.900 0.063 0.000 0.997 261 G CA -0.404 44.718 45.100 0.037 0.000 0.623 261 G HN 0.566 nan 8.290 nan 0.000 0.514 262 N N 1.173 119.911 118.700 0.063 0.000 2.453 262 N HA 0.352 5.095 4.740 0.004 0.000 0.253 262 N C 0.753 176.321 175.510 0.097 0.000 1.252 262 N CA -0.170 52.929 53.050 0.081 0.000 0.917 262 N CB 0.396 38.922 38.487 0.066 0.000 1.117 262 N HN 0.210 nan 8.380 nan 0.000 0.442 263 I N 1.135 121.777 120.570 0.120 0.000 2.533 263 I HA 0.129 4.301 4.170 0.004 0.000 0.284 263 I C 0.549 176.735 176.117 0.116 0.000 1.109 263 I CA -0.457 60.919 61.300 0.128 0.000 1.412 263 I CB -0.533 37.574 38.000 0.178 0.000 1.396 263 I HN 0.393 nan 8.210 nan 0.000 0.543 264 A N 8.321 131.221 122.820 0.133 0.000 2.304 264 A HA 0.746 5.068 4.320 0.004 0.000 0.314 264 A C -0.395 177.333 177.584 0.240 0.000 1.187 264 A CA -0.533 51.597 52.037 0.154 0.000 0.810 264 A CB 0.712 19.779 19.000 0.112 0.000 1.183 264 A HN 0.633 nan 8.150 nan 0.000 0.487 265 I N 3.723 124.408 120.570 0.192 0.000 2.339 265 I HA 0.507 4.679 4.170 0.004 0.000 0.290 265 I C -0.462 175.771 176.117 0.193 0.000 0.994 265 I CA -0.451 60.940 61.300 0.153 0.000 1.191 265 I CB 0.837 38.881 38.000 0.073 0.000 1.343 265 I HN 0.827 nan 8.210 nan 0.000 0.458 266 Y N 4.600 124.881 120.300 -0.031 0.000 2.728 266 Y HA 0.742 5.295 4.550 0.005 0.000 0.330 266 Y C -1.609 174.249 175.900 -0.071 0.000 1.234 266 Y CA -1.517 56.557 58.100 -0.044 0.000 1.070 266 Y CB 1.086 39.454 38.460 -0.152 0.000 1.300 266 Y HN 0.162 nan 8.280 nan 0.000 0.467 267 L N 3.362 124.580 121.223 -0.009 0.000 2.275 267 L HA 0.380 4.722 4.340 0.004 0.000 0.288 267 L C -0.358 176.483 176.870 -0.048 0.000 1.046 267 L CA -0.859 53.876 54.840 -0.176 0.000 0.805 267 L CB 1.103 43.067 42.059 -0.158 0.000 1.193 267 L HN 0.820 nan 8.230 nan 0.000 0.426 268 N N 0.753 119.299 118.700 -0.258 0.000 2.322 268 N HA 0.038 4.781 4.740 0.004 0.000 0.270 268 N C 0.893 176.325 175.510 -0.131 0.000 1.286 268 N CA -0.120 52.845 53.050 -0.142 0.000 0.948 268 N CB 0.203 38.328 38.487 -0.602 0.000 1.164 268 N HN 0.541 nan 8.380 nan 0.000 0.551 269 S N -1.442 114.201 115.700 -0.096 0.000 2.423 269 S HA -0.059 4.414 4.470 0.004 0.000 0.231 269 S C 1.191 175.766 174.600 -0.041 0.000 1.014 269 S CA 0.273 58.458 58.200 -0.024 0.000 0.965 269 S CB -0.326 62.910 63.200 0.060 0.000 0.785 269 S HN 0.558 nan 8.310 nan 0.000 0.495 270 R N 1.442 121.885 120.500 -0.095 0.000 2.319 270 R HA 0.291 4.634 4.340 0.004 0.000 0.204 270 R C 1.512 177.793 176.300 -0.032 0.000 0.954 270 R CA 0.525 56.636 56.100 0.019 0.000 1.066 270 R CB -1.343 29.014 30.300 0.095 0.000 0.991 270 R HN 0.612 nan 8.270 nan 0.000 0.486 271 G N 0.631 109.299 108.800 -0.221 0.000 2.159 271 G HA2 -0.312 3.650 3.960 0.004 0.000 0.256 271 G HA3 -0.312 3.650 3.960 0.004 0.000 0.256 271 G C -0.368 174.027 174.900 -0.841 0.000 0.977 271 G CA 0.004 44.774 45.100 -0.549 0.000 0.652 271 G HN 0.366 nan 8.290 nan 0.000 0.531 272 Y N -0.779 119.262 120.300 -0.432 0.000 2.334 272 Y HA 0.584 5.137 4.550 0.004 0.000 0.328 272 Y C 0.793 176.458 175.900 -0.392 0.000 1.130 272 Y CA -1.025 56.859 58.100 -0.360 0.000 1.163 272 Y CB 1.303 39.609 38.460 -0.257 0.000 1.207 272 Y HN 0.202 nan 8.280 nan 0.000 0.471 273 L N 3.248 124.379 121.223 -0.153 0.000 2.584 273 L HA 0.122 4.464 4.340 0.004 0.000 0.272 273 L C -0.353 176.374 176.870 -0.238 0.000 1.195 273 L CA 0.943 55.660 54.840 -0.204 0.000 0.920 273 L CB -0.461 41.529 42.059 -0.114 0.000 1.173 273 L HN 0.600 nan 8.230 nan 0.000 0.489 274 S N 5.437 120.850 115.700 -0.477 0.000 2.667 274 S HA 0.730 5.202 4.470 0.004 0.000 0.292 274 S C -0.896 173.445 174.600 -0.432 0.000 1.126 274 S CA -0.643 57.262 58.200 -0.491 0.000 0.881 274 S CB 1.880 64.607 63.200 -0.788 0.000 1.132 274 S HN 0.670 nan 8.310 nan 0.000 0.492 275 I N 0.657 121.169 120.570 -0.096 0.000 2.722 275 I HA 0.782 4.955 4.170 0.004 0.000 0.295 275 I C -1.264 174.977 176.117 0.207 0.000 1.161 275 I CA -0.440 60.890 61.300 0.051 0.000 1.032 275 I CB 1.612 39.543 38.000 -0.115 0.000 1.244 275 I HN 0.869 nan 8.210 nan 0.000 0.421 276 A N 6.550 129.534 122.820 0.273 0.000 2.602 276 A HA 0.770 5.093 4.320 0.004 0.000 0.290 276 A C -1.334 176.324 177.584 0.123 0.000 1.114 276 A CA -0.797 51.379 52.037 0.231 0.000 0.683 276 A CB 1.741 21.016 19.000 0.459 0.000 1.281 276 A HN 0.718 nan 8.150 nan 0.000 0.416 277 R N 0.310 120.849 120.500 0.065 0.000 2.573 277 R HA 0.378 4.721 4.340 0.004 0.000 0.272 277 R C -0.481 175.848 176.300 0.048 0.000 1.009 277 R CA -0.780 55.357 56.100 0.061 0.000 1.059 277 R CB 0.801 31.123 30.300 0.036 0.000 1.112 277 R HN 0.731 nan 8.270 nan 0.000 0.517 278 N N 0.925 119.657 118.700 0.052 0.000 2.411 278 N HA 0.116 4.859 4.740 0.004 0.000 0.259 278 N C -0.374 175.113 175.510 -0.038 0.000 1.103 278 N CA 0.576 53.646 53.050 0.033 0.000 0.954 278 N CB 0.762 39.283 38.487 0.057 0.000 1.085 278 N HN 0.746 nan 8.380 nan 0.000 0.485 279 A N 1.976 124.716 122.820 -0.134 0.000 2.687 279 A HA 0.144 4.466 4.320 0.004 0.000 0.299 279 A C 0.108 177.649 177.584 -0.070 0.000 1.497 279 A CA 1.146 53.103 52.037 -0.133 0.000 0.751 279 A CB -2.004 16.944 19.000 -0.087 0.000 1.048 279 A HN 1.376 nan 8.150 nan 0.000 0.464 280 A N -1.075 121.703 122.820 -0.069 0.000 2.601 280 A HA 0.827 5.150 4.320 0.004 0.000 0.291 280 A C -0.087 177.470 177.584 -0.045 0.000 1.075 280 A CA 0.497 52.514 52.037 -0.033 0.000 0.671 280 A CB 0.389 19.379 19.000 -0.016 0.000 1.277 280 A HN 1.771 nan 8.150 nan 0.000 0.417 281 S N 0.183 115.862 115.700 -0.036 0.000 2.452 281 S HA 0.410 4.882 4.470 0.004 0.000 0.284 281 S C 0.759 175.272 174.600 -0.144 0.000 1.171 281 S CA -0.490 57.649 58.200 -0.101 0.000 1.064 281 S CB 0.460 63.645 63.200 -0.025 0.000 0.967 281 S HN 1.201 nan 8.310 nan 0.000 0.484 282 L N 6.655 127.781 121.223 -0.163 0.000 2.068 282 L HA 0.307 4.649 4.340 0.004 0.000 0.204 282 L C 2.380 179.185 176.870 -0.108 0.000 1.076 282 L CA 2.299 57.081 54.840 -0.097 0.000 0.753 282 L CB -1.248 40.761 42.059 -0.083 0.000 0.910 282 L HN 0.798 nan 8.230 nan 0.000 0.439 283 A N -1.298 121.358 122.820 -0.273 0.000 1.898 283 A HA -0.195 4.127 4.320 0.004 0.000 0.216 283 A C 2.088 179.605 177.584 -0.113 0.000 1.181 283 A CA 1.707 53.617 52.037 -0.211 0.000 0.620 283 A CB -0.936 17.847 19.000 -0.363 0.000 0.819 283 A HN 0.526 nan 8.150 nan 0.000 0.442 284 Y N 0.063 120.313 120.300 -0.083 0.000 2.163 284 Y HA -0.020 4.533 4.550 0.004 0.000 0.288 284 Y C -0.162 175.583 175.900 -0.259 0.000 1.136 284 Y CA 1.022 59.011 58.100 -0.184 0.000 1.147 284 Y CB -2.057 36.315 38.460 -0.147 0.000 0.987 284 Y HN 0.301 nan 8.280 nan 0.000 0.509 285 P HA -0.139 nan 4.420 nan 0.000 0.218 285 P C 0.779 178.095 177.300 0.026 0.000 1.149 285 P CA 1.660 64.689 63.100 -0.118 0.000 0.817 285 P CB -0.150 31.338 31.700 -0.353 0.000 0.785 286 Y N -2.463 117.950 120.300 0.187 0.000 2.457 286 Y HA 0.142 4.694 4.550 0.004 0.000 0.263 286 Y C 0.755 176.833 175.900 0.296 0.000 1.164 286 Y CA -0.538 57.700 58.100 0.228 0.000 1.274 286 Y CB -1.294 37.287 38.460 0.203 0.000 1.097 286 Y HN 0.155 nan 8.280 nan 0.000 0.523 287 H N -0.502 118.699 119.070 0.218 0.000 2.713 287 H HA -0.170 4.389 4.556 0.005 0.000 0.311 287 H C -0.055 175.370 175.328 0.161 0.000 1.175 287 H CA 0.353 56.505 56.048 0.174 0.000 1.143 287 H CB -1.576 28.267 29.762 0.134 0.000 1.434 287 H HN 0.241 nan 8.280 nan 0.000 0.418 288 L N 0.707 122.065 121.223 0.224 0.000 2.439 288 L HA 0.206 4.549 4.340 0.004 0.000 0.269 288 L C 0.736 177.673 176.870 0.112 0.000 1.179 288 L CA 0.794 55.730 54.840 0.159 0.000 0.828 288 L CB 0.689 42.826 42.059 0.130 0.000 1.106 288 L HN 0.129 nan 8.230 nan 0.000 0.467 289 K N 1.110 121.564 120.400 0.089 0.000 2.512 289 K HA 0.249 4.572 4.320 0.004 0.000 0.263 289 K C -0.856 175.767 176.600 0.038 0.000 0.966 289 K CA -0.915 55.415 56.287 0.071 0.000 0.851 289 K CB 1.925 34.478 32.500 0.088 0.000 1.395 289 K HN 0.407 nan 8.250 nan 0.000 0.440 290 E N 0.653 120.866 120.200 0.021 0.000 2.502 290 E HA -0.033 4.319 4.350 0.004 0.000 0.261 290 E C 0.492 177.099 176.600 0.011 0.000 0.974 290 E CA 1.834 58.235 56.400 0.002 0.000 0.936 290 E CB 0.500 30.196 29.700 -0.007 0.000 0.926 290 E HN 0.782 nan 8.360 nan 0.000 0.459 291 G N 3.836 112.639 108.800 0.005 0.000 2.213 291 G HA2 -0.286 3.677 3.960 0.004 0.000 0.236 291 G HA3 -0.286 3.677 3.960 0.004 0.000 0.236 291 G C 0.484 175.394 174.900 0.018 0.000 0.991 291 G CA 0.245 45.348 45.100 0.007 0.000 0.629 291 G HN 0.530 nan 8.290 nan 0.000 0.517 292 M N 2.581 122.198 119.600 0.028 0.000 2.248 292 M HA 0.357 4.840 4.480 0.004 0.000 0.345 292 M C 1.519 177.839 176.300 0.032 0.000 1.243 292 M CA 0.625 55.947 55.300 0.036 0.000 1.090 292 M CB 0.735 33.366 32.600 0.052 0.000 1.683 292 M HN 0.649 nan 8.290 nan 0.000 0.450 293 S N 2.666 118.384 115.700 0.031 0.000 2.566 293 S HA 0.464 4.936 4.470 0.004 0.000 0.280 293 S C -0.276 174.347 174.600 0.039 0.000 1.343 293 S CA -0.596 57.622 58.200 0.029 0.000 1.036 293 S CB 0.633 63.848 63.200 0.025 0.000 0.866 293 S HN 0.786 nan 8.310 nan 0.000 0.526 294 A N 2.618 125.460 122.820 0.036 0.000 2.381 294 A HA 0.714 5.037 4.320 0.004 0.000 0.299 294 A C -0.255 177.351 177.584 0.037 0.000 1.049 294 A CA -0.917 51.146 52.037 0.044 0.000 0.715 294 A CB 1.241 20.265 19.000 0.041 0.000 1.222 294 A HN 0.964 nan 8.150 nan 0.000 0.428 295 R N 2.287 122.811 120.500 0.040 0.000 2.561 295 R HA 0.725 5.068 4.340 0.004 0.000 0.297 295 R C -2.183 174.136 176.300 0.032 0.000 0.969 295 R CA -0.358 55.760 56.100 0.030 0.000 0.879 295 R CB 1.954 32.269 30.300 0.024 0.000 1.178 295 R HN 0.594 nan 8.270 nan 0.000 0.445 296 V N 4.581 124.508 119.914 0.021 0.000 2.604 296 V HA 0.485 4.607 4.120 0.004 0.000 0.305 296 V C -1.133 174.966 176.094 0.009 0.000 1.043 296 V CA -0.347 61.963 62.300 0.017 0.000 0.888 296 V CB 1.933 33.760 31.823 0.005 0.000 0.995 296 V HN 0.982 nan 8.190 nan 0.000 0.429 297 E N 5.319 125.525 120.200 0.010 0.000 2.383 297 E HA 0.775 5.128 4.350 0.004 0.000 0.275 297 E C -0.522 176.080 176.600 0.004 0.000 0.918 297 E CA -0.853 55.549 56.400 0.004 0.000 0.764 297 E CB 2.302 32.005 29.700 0.004 0.000 1.252 297 E HN 0.767 nan 8.360 nan 0.000 0.449 298 A N 0.000 122.819 122.820 -0.001 0.000 2.254 298 A HA 0.000 4.323 4.320 0.004 0.000 0.244 298 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 298 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486