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_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 0.000 176.292 176.300 -0.014 0.000 0.893 8 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 8 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 9 P HA 0.264 nan 4.420 nan 0.000 0.271 9 P C -0.164 177.105 177.300 -0.051 0.000 1.218 9 P CA 0.081 63.151 63.100 -0.050 0.000 0.780 9 P CB 1.233 32.896 31.700 -0.062 0.000 0.901 10 I N 2.471 122.996 120.570 -0.076 0.000 2.545 10 I HA 0.409 4.613 4.170 0.058 0.000 0.292 10 I C 0.119 176.126 176.117 -0.184 0.000 1.040 10 I CA -0.989 60.266 61.300 -0.075 0.000 1.068 10 I CB 1.980 39.989 38.000 0.014 0.000 1.251 10 I HN 0.158 nan 8.210 nan 0.000 0.424 11 I N 4.960 125.423 120.570 -0.179 0.000 2.362 11 I HA 0.516 4.721 4.170 0.058 0.000 0.289 11 I C 0.103 176.120 176.117 -0.166 0.000 0.994 11 I CA -0.525 60.634 61.300 -0.235 0.000 1.158 11 I CB 1.885 39.745 38.000 -0.232 0.000 1.315 11 I HN 0.589 nan 8.210 nan 0.000 0.451 12 A N 6.836 129.492 122.820 -0.274 0.000 2.276 12 A HA 0.663 5.018 4.320 0.058 0.000 0.316 12 A C -1.129 176.538 177.584 0.139 0.000 1.229 12 A CA -0.258 51.717 52.037 -0.104 0.000 0.851 12 A CB 0.606 19.370 19.000 -0.394 0.000 1.165 12 A HN 0.525 nan 8.150 nan 0.000 0.513 13 F N 4.344 124.309 119.950 0.024 0.000 2.460 13 F HA 0.619 5.181 4.527 0.058 0.000 0.341 13 F C -0.645 175.173 175.800 0.030 0.000 1.130 13 F CA -1.725 56.323 58.000 0.081 0.000 0.962 13 F CB 1.781 40.866 39.000 0.142 0.000 1.171 13 F HN 0.480 nan 8.300 nan 0.000 0.436 14 M N 6.657 126.295 119.600 0.065 0.000 2.190 14 M HA 0.481 4.995 4.480 0.058 0.000 0.312 14 M C -1.244 174.992 176.300 -0.108 0.000 0.990 14 M CA 0.016 55.219 55.300 -0.162 0.000 0.927 14 M CB 1.250 33.881 32.600 0.051 0.000 1.571 14 M HN 0.753 nan 8.290 nan 0.000 0.427 15 S N 2.774 118.358 115.700 -0.194 0.000 2.720 15 S HA 0.634 5.139 4.470 0.058 0.000 0.287 15 S C -0.371 174.262 174.600 0.055 0.000 1.168 15 S CA -0.535 57.677 58.200 0.020 0.000 0.832 15 S CB 1.725 64.917 63.200 -0.014 0.000 1.166 15 S HN 0.666 nan 8.310 nan 0.000 0.493 16 D N 0.081 120.521 120.400 0.068 0.000 2.427 16 D HA 0.173 4.847 4.640 0.058 0.000 0.224 16 D C 1.083 177.370 176.300 -0.022 0.000 1.157 16 D CA -0.251 53.744 54.000 -0.008 0.000 0.828 16 D CB -0.505 40.244 40.800 -0.086 0.000 0.974 16 D HN 0.479 nan 8.370 nan 0.000 0.498 17 L N 0.024 121.262 121.223 0.025 0.000 2.552 17 L HA 0.229 4.603 4.340 0.058 0.000 0.227 17 L C 1.401 178.242 176.870 -0.048 0.000 1.146 17 L CA 0.412 55.247 54.840 -0.009 0.000 0.858 17 L CB -0.745 41.328 42.059 0.023 0.000 0.969 17 L HN 0.301 nan 8.230 nan 0.000 0.451 18 G N 0.678 109.459 108.800 -0.031 0.000 2.877 18 G HA2 -0.297 3.697 3.960 0.058 0.000 0.279 18 G HA3 -0.297 3.697 3.960 0.058 0.000 0.279 18 G C 0.324 175.197 174.900 -0.044 0.000 1.431 18 G CA -0.032 45.047 45.100 -0.035 0.000 0.883 18 G HN 0.277 nan 8.290 nan 0.000 0.547 19 T N -4.015 110.518 114.554 -0.035 0.000 3.296 19 T HA 0.482 4.867 4.350 0.058 0.000 0.285 19 T C 1.406 176.087 174.700 -0.032 0.000 1.014 19 T CA 1.101 63.180 62.100 -0.035 0.000 0.920 19 T CB 0.201 69.064 68.868 -0.009 0.000 1.143 19 T HN 1.704 nan 8.240 nan 0.000 0.522 20 T N -1.556 112.976 114.554 -0.036 0.000 3.023 20 T HA 0.266 4.651 4.350 0.058 0.000 0.253 20 T C 0.302 174.988 174.700 -0.023 0.000 1.038 20 T CA 0.125 62.207 62.100 -0.030 0.000 0.962 20 T CB 0.072 68.918 68.868 -0.035 0.000 1.018 20 T HN 0.554 nan 8.240 nan 0.000 0.521 21 D N 0.789 121.176 120.400 -0.022 0.000 2.904 21 D HA 0.215 4.889 4.640 0.058 0.000 0.290 21 D C -0.236 176.068 176.300 0.007 0.000 1.180 21 D CA -0.474 53.520 54.000 -0.010 0.000 1.065 21 D CB 0.146 40.936 40.800 -0.017 0.000 1.386 21 D HN 0.048 nan 8.370 nan 0.000 0.599 22 D N -0.987 119.430 120.400 0.028 0.000 2.340 22 D HA 0.069 4.744 4.640 0.058 0.000 0.217 22 D C 0.913 177.277 176.300 0.107 0.000 1.081 22 D CA -0.072 53.962 54.000 0.056 0.000 0.842 22 D CB 0.039 40.874 40.800 0.059 0.000 0.934 22 D HN 0.165 nan 8.370 nan 0.000 0.511 23 S N 0.308 116.075 115.700 0.112 0.000 2.353 23 S HA -0.134 4.370 4.470 0.058 0.000 0.222 23 S C 2.175 176.948 174.600 0.288 0.000 1.035 23 S CA 1.062 59.417 58.200 0.258 0.000 1.025 23 S CB -0.290 62.973 63.200 0.104 0.000 0.902 23 S HN 0.211 nan 8.310 nan 0.000 0.440 24 V N 1.987 121.967 119.914 0.110 0.000 2.343 24 V HA -0.185 3.970 4.120 0.058 0.000 0.247 24 V C 2.637 178.821 176.094 0.149 0.000 1.051 24 V CA 1.606 63.954 62.300 0.081 0.000 1.036 24 V CB -1.243 30.415 31.823 -0.275 0.000 0.654 24 V HN 0.545 nan 8.190 nan 0.000 0.451 25 A N -0.809 122.072 122.820 0.101 0.000 1.940 25 A HA -0.305 4.049 4.320 0.058 0.000 0.219 25 A C 2.178 179.820 177.584 0.097 0.000 1.176 25 A CA 2.021 54.120 52.037 0.102 0.000 0.631 25 A CB -0.483 18.563 19.000 0.076 0.000 0.814 25 A HN 0.631 nan 8.150 nan 0.000 0.446 26 Q N -0.947 118.915 119.800 0.103 0.000 2.061 26 Q HA -0.213 4.162 4.340 0.058 0.000 0.204 26 Q C 2.376 178.365 176.000 -0.018 0.000 0.984 26 Q CA 1.797 57.633 55.803 0.056 0.000 0.846 26 Q CB -0.512 28.283 28.738 0.095 0.000 0.902 26 Q HN 0.778 nan 8.270 nan 0.000 0.421 27 C N 0.828 120.123 119.300 -0.009 0.000 2.413 27 C HA -0.143 4.352 4.460 0.058 0.000 0.276 27 C C 2.471 177.374 174.990 -0.145 0.000 1.236 27 C CA 0.790 59.743 59.018 -0.108 0.000 1.735 27 C CB -0.721 27.013 27.740 -0.010 0.000 2.031 27 C HN 0.471 nan 8.230 nan 0.000 0.474 28 K N 0.540 120.920 120.400 -0.033 0.000 2.026 28 K HA -0.077 4.278 4.320 0.058 0.000 0.208 28 K C 2.298 178.928 176.600 0.049 0.000 1.048 28 K CA 1.623 57.887 56.287 -0.039 0.000 0.929 28 K CB -0.613 31.976 32.500 0.149 0.000 0.713 28 K HN 0.591 nan 8.250 nan 0.000 0.439 29 G N 1.716 110.583 108.800 0.111 0.000 2.476 29 G HA2 -0.263 3.732 3.960 0.058 0.000 0.218 29 G HA3 -0.263 3.732 3.960 0.058 0.000 0.218 29 G C 1.492 176.418 174.900 0.044 0.000 1.164 29 G CA 0.833 46.008 45.100 0.124 0.000 0.768 29 G HN 0.116 nan 8.290 nan 0.000 0.560 30 L N -0.408 120.786 121.223 -0.049 0.000 2.093 30 L HA -0.003 4.372 4.340 0.058 0.000 0.208 30 L C 3.088 179.860 176.870 -0.163 0.000 1.085 30 L CA 0.807 55.584 54.840 -0.104 0.000 0.755 30 L CB -0.271 41.702 42.059 -0.143 0.000 0.904 30 L HN 0.246 nan 8.230 nan 0.000 0.435 31 M N -1.663 117.794 119.600 -0.237 0.000 2.117 31 M HA -0.232 4.282 4.480 0.058 0.000 0.262 31 M C 2.241 178.348 176.300 -0.322 0.000 1.065 31 M CA 1.981 57.069 55.300 -0.352 0.000 1.114 31 M CB -0.391 31.907 32.600 -0.503 0.000 1.361 31 M HN 0.114 nan 8.290 nan 0.000 0.408 32 Y N -0.362 119.878 120.300 -0.101 0.000 2.314 32 Y HA -0.108 4.477 4.550 0.059 0.000 0.293 32 Y C 2.745 178.595 175.900 -0.083 0.000 1.129 32 Y CA 1.181 59.234 58.100 -0.078 0.000 1.201 32 Y CB -0.853 37.576 38.460 -0.051 0.000 0.999 32 Y HN 0.200 nan 8.280 nan 0.000 0.541 33 S N 0.091 115.821 115.700 0.050 0.000 2.368 33 S HA -0.165 4.339 4.470 0.058 0.000 0.225 33 S C 1.980 176.539 174.600 -0.068 0.000 1.030 33 S CA 1.592 59.786 58.200 -0.009 0.000 0.999 33 S CB -0.424 62.758 63.200 -0.030 0.000 0.844 33 S HN 0.387 nan 8.310 nan 0.000 0.459 34 I N -0.613 119.870 120.570 -0.145 0.000 2.703 34 I HA 0.058 4.263 4.170 0.058 0.000 0.259 34 I C 0.841 176.836 176.117 -0.203 0.000 1.151 34 I CA 0.469 61.618 61.300 -0.251 0.000 1.470 34 I CB 0.306 38.019 38.000 -0.478 0.000 1.112 34 I HN 0.256 nan 8.210 nan 0.000 0.437 35 C N 2.085 121.291 119.300 -0.156 0.000 3.188 35 C HA 0.382 4.877 4.460 0.058 0.000 0.230 35 C C -1.354 173.616 174.990 -0.033 0.000 1.239 35 C CA -1.625 57.328 59.018 -0.109 0.000 1.494 35 C CB -0.406 27.245 27.740 -0.148 0.000 1.798 35 C HN 0.110 nan 8.230 nan 0.000 0.458 36 P HA -0.151 nan 4.420 nan 0.000 0.216 36 P C 0.999 178.350 177.300 0.086 0.000 1.150 36 P CA 1.676 64.812 63.100 0.061 0.000 0.843 36 P CB 0.073 31.788 31.700 0.025 0.000 0.787 37 D N -1.302 119.123 120.400 0.042 0.000 2.336 37 D HA -0.013 4.662 4.640 0.058 0.000 0.229 37 D C 0.595 176.927 176.300 0.053 0.000 1.061 37 D CA -0.108 53.919 54.000 0.044 0.000 0.875 37 D CB -0.966 39.843 40.800 0.016 0.000 0.904 37 D HN 0.015 nan 8.370 nan 0.000 0.525 38 V N 0.494 120.438 119.914 0.051 0.000 2.843 38 V HA 0.147 4.301 4.120 0.058 0.000 0.305 38 V C 0.094 176.233 176.094 0.075 0.000 1.065 38 V CA 0.271 62.566 62.300 -0.008 0.000 1.116 38 V CB 1.285 33.014 31.823 -0.157 0.000 0.968 38 V HN 0.201 nan 8.190 nan 0.000 0.487 39 T N 5.763 120.337 114.554 0.033 0.000 2.770 39 T HA 0.472 4.856 4.350 0.058 0.000 0.283 39 T C -0.560 174.153 174.700 0.021 0.000 0.988 39 T CA -0.254 61.899 62.100 0.088 0.000 0.957 39 T CB 1.264 70.187 68.868 0.092 0.000 0.930 39 T HN 0.494 nan 8.240 nan 0.000 0.443 40 V N 4.718 124.656 119.914 0.041 0.000 2.370 40 V HA 0.383 4.538 4.120 0.058 0.000 0.279 40 V C 0.010 176.187 176.094 0.138 0.000 1.029 40 V CA -0.706 61.602 62.300 0.014 0.000 0.870 40 V CB 1.424 33.199 31.823 -0.081 0.000 0.984 40 V HN 0.658 nan 8.190 nan 0.000 0.451 41 V N 4.302 124.311 119.914 0.159 0.000 2.370 41 V HA 0.337 4.492 4.120 0.058 0.000 0.283 41 V C -0.070 176.161 176.094 0.228 0.000 1.023 41 V CA -0.792 61.640 62.300 0.220 0.000 0.857 41 V CB 1.565 33.589 31.823 0.336 0.000 0.985 41 V HN 0.786 nan 8.190 nan 0.000 0.443 42 D N 3.551 124.078 120.400 0.212 0.000 2.390 42 D HA 0.190 4.865 4.640 0.058 0.000 0.249 42 D C 0.783 177.122 176.300 0.065 0.000 1.144 42 D CA 0.060 54.155 54.000 0.158 0.000 0.880 42 D CB 2.327 43.231 40.800 0.173 0.000 1.182 42 D HN 0.238 nan 8.370 nan 0.000 0.451 43 V N 1.768 121.655 119.914 -0.046 0.000 2.365 43 V HA 0.034 4.189 4.120 0.058 0.000 0.232 43 V C 0.911 176.879 176.094 -0.210 0.000 1.065 43 V CA 0.811 63.080 62.300 -0.052 0.000 1.054 43 V CB -0.125 31.696 31.823 -0.004 0.000 0.685 43 V HN 0.888 nan 8.190 nan 0.000 0.480 44 C N -1.727 117.325 119.300 -0.413 0.000 3.312 44 C HA 0.592 5.087 4.460 0.058 0.000 0.332 44 C C 0.013 174.589 174.990 -0.689 0.000 1.340 44 C CA -0.646 58.086 59.018 -0.476 0.000 1.265 44 C CB 0.890 28.381 27.740 -0.414 0.000 1.563 44 C HN 0.573 nan 8.230 nan 0.000 0.471 45 H N 0.499 119.471 119.070 -0.164 0.000 2.916 45 H HA 0.222 4.813 4.556 0.057 0.000 0.262 45 H C 1.272 176.525 175.328 -0.124 0.000 1.178 45 H CA 0.857 56.807 56.048 -0.163 0.000 1.090 45 H CB 0.659 30.317 29.762 -0.173 0.000 1.657 45 H HN 0.871 nan 8.280 nan 0.000 0.601 46 S N 0.109 115.770 115.700 -0.066 0.000 2.578 46 S HA 0.096 4.601 4.470 0.058 0.000 0.231 46 S C 0.985 175.562 174.600 -0.038 0.000 0.994 46 S CA -0.628 57.533 58.200 -0.065 0.000 0.956 46 S CB -0.183 62.960 63.200 -0.095 0.000 0.870 46 S HN 0.287 nan 8.310 nan 0.000 0.494 47 M N 1.389 121.003 119.600 0.023 0.000 2.252 47 M HA 0.228 4.742 4.480 0.058 0.000 0.329 47 M C -0.332 175.954 176.300 -0.024 0.000 1.101 47 M CA 0.261 55.637 55.300 0.127 0.000 1.117 47 M CB -0.623 32.102 32.600 0.208 0.000 1.563 47 M HN -0.088 nan 8.290 nan 0.000 0.445 48 T N 3.817 118.353 114.554 -0.030 0.000 2.822 48 T HA 0.151 4.535 4.350 0.058 0.000 0.288 48 T C -2.259 172.295 174.700 -0.243 0.000 0.991 48 T CA -0.387 61.636 62.100 -0.128 0.000 1.176 48 T CB -0.591 68.233 68.868 -0.074 0.000 0.951 48 T HN 0.520 nan 8.240 nan 0.000 0.526 49 P HA -0.064 nan 4.420 nan 0.000 0.264 49 P C 0.316 177.159 177.300 -0.762 0.000 1.183 49 P CA 0.187 62.702 63.100 -0.975 0.000 0.763 49 P CB 0.132 30.733 31.700 -1.832 0.000 0.807 50 W N 0.142 121.459 121.300 0.029 0.000 2.062 50 W HA -0.178 4.515 4.660 0.056 0.000 0.257 50 W C 0.001 176.511 176.519 -0.015 0.000 1.024 50 W CA 0.323 57.677 57.345 0.015 0.000 0.471 50 W CB -2.287 27.181 29.460 0.014 0.000 2.039 50 W HN 0.362 nan 8.180 nan 0.000 1.321 51 D N 2.033 122.469 120.400 0.060 0.000 2.483 51 D HA 0.341 5.015 4.640 0.058 0.000 0.220 51 D C 1.421 177.684 176.300 -0.061 0.000 1.173 51 D CA 0.680 54.671 54.000 -0.015 0.000 0.964 51 D CB 0.569 41.336 40.800 -0.056 0.000 1.046 51 D HN -0.017 nan 8.370 nan 0.000 0.517 52 V N 1.663 121.540 119.914 -0.061 0.000 2.515 52 V HA -0.171 3.984 4.120 0.058 0.000 0.250 52 V C 1.732 177.717 176.094 -0.182 0.000 1.058 52 V CA 1.200 63.474 62.300 -0.045 0.000 1.064 52 V CB -0.587 31.276 31.823 0.066 0.000 0.675 52 V HN 0.185 nan 8.190 nan 0.000 0.461 53 E N 0.860 120.777 120.200 -0.471 0.000 2.106 53 E HA -0.162 4.223 4.350 0.058 0.000 0.192 53 E C 2.213 178.634 176.600 -0.298 0.000 0.984 53 E CA 1.555 57.596 56.400 -0.599 0.000 0.806 53 E CB -0.287 28.994 29.700 -0.699 0.000 0.750 53 E HN 0.870 nan 8.360 nan 0.000 0.458 54 E N 0.027 120.063 120.200 -0.273 0.000 2.047 54 E HA -0.129 4.255 4.350 0.058 0.000 0.191 54 E C 2.195 178.499 176.600 -0.494 0.000 0.987 54 E CA 1.138 57.319 56.400 -0.365 0.000 0.799 54 E CB -0.322 29.224 29.700 -0.257 0.000 0.752 54 E HN 0.283 nan 8.360 nan 0.000 0.449 55 G N 0.836 109.503 108.800 -0.222 0.000 2.469 55 G HA2 -0.321 3.673 3.960 0.058 0.000 0.219 55 G HA3 -0.321 3.673 3.960 0.058 0.000 0.219 55 G C 1.664 176.535 174.900 -0.047 0.000 1.150 55 G CA 1.102 46.159 45.100 -0.070 0.000 0.763 55 G HN 0.434 nan 8.290 nan 0.000 0.561 56 A N 0.974 123.782 122.820 -0.020 0.000 1.933 56 A HA -0.042 4.313 4.320 0.058 0.000 0.218 56 A C 2.452 180.041 177.584 0.008 0.000 1.175 56 A CA 1.607 53.684 52.037 0.066 0.000 0.628 56 A CB -0.364 18.785 19.000 0.247 0.000 0.814 56 A HN 0.408 nan 8.150 nan 0.000 0.444 57 R N -1.530 118.895 120.500 -0.126 0.000 2.096 57 R HA -0.156 4.218 4.340 0.058 0.000 0.235 57 R C 1.543 177.865 176.300 0.036 0.000 1.127 57 R CA 1.624 57.664 56.100 -0.100 0.000 0.968 57 R CB -0.547 29.623 30.300 -0.217 0.000 0.861 57 R HN 0.647 nan 8.270 nan 0.000 0.440 58 Y N 0.693 121.049 120.300 0.094 0.000 2.583 58 Y HA 0.055 4.639 4.550 0.057 0.000 0.293 58 Y C 1.998 177.951 175.900 0.088 0.000 1.157 58 Y CA 0.007 58.159 58.100 0.086 0.000 1.315 58 Y CB -0.298 38.189 38.460 0.045 0.000 1.021 58 Y HN 0.175 nan 8.280 nan 0.000 0.536 59 I N -5.579 115.118 120.570 0.212 0.000 4.471 59 I HA 0.149 4.353 4.170 0.058 0.000 0.326 59 I C 1.706 177.918 176.117 0.158 0.000 1.300 59 I CA 0.281 61.687 61.300 0.177 0.000 1.237 59 I CB -0.386 37.761 38.000 0.246 0.000 1.195 59 I HN -0.167 nan 8.210 nan 0.000 0.427 60 V N 2.469 122.472 119.914 0.148 0.000 2.490 60 V HA -0.188 3.967 4.120 0.058 0.000 0.250 60 V C 1.586 177.858 176.094 0.297 0.000 1.061 60 V CA 2.473 64.873 62.300 0.166 0.000 1.064 60 V CB -0.503 31.368 31.823 0.080 0.000 0.670 60 V HN 0.466 nan 8.190 nan 0.000 0.461 61 D N -0.735 119.816 120.400 0.253 0.000 2.349 61 D HA 0.124 4.799 4.640 0.058 0.000 0.214 61 D C 1.897 178.428 176.300 0.385 0.000 1.063 61 D CA 0.211 54.407 54.000 0.326 0.000 0.847 61 D CB 0.416 41.428 40.800 0.353 0.000 0.933 61 D HN 0.428 nan 8.370 nan 0.000 0.513 62 L N 0.876 122.211 121.223 0.187 0.000 2.056 62 L HA -0.071 4.304 4.340 0.058 0.000 0.207 62 L C -0.447 176.581 176.870 0.264 0.000 1.078 62 L CA 1.162 56.128 54.840 0.210 0.000 0.749 62 L CB -1.605 40.263 42.059 -0.318 0.000 0.901 62 L HN -0.029 nan 8.230 nan 0.000 0.433 63 P HA -0.234 nan 4.420 nan 0.000 0.216 63 P C 1.294 178.477 177.300 -0.196 0.000 1.157 63 P CA 1.590 64.411 63.100 -0.464 0.000 0.880 63 P CB -0.190 31.026 31.700 -0.806 0.000 0.791 64 R N -1.244 119.228 120.500 -0.047 0.000 2.193 64 R HA -0.062 4.312 4.340 0.058 0.000 0.229 64 R C 1.549 177.821 176.300 -0.047 0.000 1.110 64 R CA 1.419 57.535 56.100 0.027 0.000 0.988 64 R CB -1.358 28.933 30.300 -0.015 0.000 0.871 64 R HN 0.166 nan 8.270 nan 0.000 0.458 65 F N 0.037 120.142 119.950 0.258 0.000 2.615 65 F HA 0.266 4.827 4.527 0.057 0.000 0.297 65 F C 0.471 176.241 175.800 -0.050 0.000 1.124 65 F CA 0.090 58.167 58.000 0.128 0.000 1.451 65 F CB 0.095 39.136 39.000 0.068 0.000 1.103 65 F HN -0.162 nan 8.300 nan 0.000 0.569 66 F N 0.027 120.168 119.950 0.319 0.000 2.470 66 F HA 0.454 5.017 4.527 0.059 0.000 0.329 66 F C -2.075 173.866 175.800 0.234 0.000 1.072 66 F CA -2.999 55.165 58.000 0.273 0.000 0.989 66 F CB 0.513 39.721 39.000 0.346 0.000 1.193 66 F HN -0.404 nan 8.300 nan 0.000 0.481 67 P HA 0.021 nan 4.420 nan 0.000 0.267 67 P C -1.004 176.362 177.300 0.110 0.000 1.200 67 P CA -0.073 63.082 63.100 0.090 0.000 0.772 67 P CB 0.405 32.111 31.700 0.010 0.000 0.855 68 E N 1.100 121.256 120.200 -0.074 0.000 2.452 68 E HA 0.277 4.662 4.350 0.058 0.000 0.261 68 E C 1.409 177.816 176.600 -0.322 0.000 0.987 68 E CA 1.694 57.854 56.400 -0.400 0.000 0.926 68 E CB -0.356 29.171 29.700 -0.288 0.000 0.934 68 E HN 0.737 nan 8.360 nan 0.000 0.452 69 G N 2.428 110.959 108.800 -0.448 0.000 2.195 69 G HA2 -0.266 3.728 3.960 0.058 0.000 0.224 69 G HA3 -0.266 3.728 3.960 0.058 0.000 0.224 69 G C 0.457 175.228 174.900 -0.216 0.000 0.990 69 G CA 0.033 44.981 45.100 -0.253 0.000 0.639 69 G HN 0.559 nan 8.290 nan 0.000 0.514 70 T N 1.081 115.505 114.554 -0.217 0.000 2.940 70 T HA 0.433 4.818 4.350 0.058 0.000 0.309 70 T C 0.431 174.851 174.700 -0.468 0.000 1.056 70 T CA 0.379 62.300 62.100 -0.300 0.000 1.137 70 T CB 2.086 70.777 68.868 -0.296 0.000 0.976 70 T HN 0.502 nan 8.240 nan 0.000 0.547 71 V N 4.309 123.895 119.914 -0.547 0.000 2.417 71 V HA 0.417 4.571 4.120 0.058 0.000 0.291 71 V C -0.614 175.070 176.094 -0.683 0.000 1.024 71 V CA -0.778 61.248 62.300 -0.457 0.000 0.861 71 V CB 0.957 32.644 31.823 -0.226 0.000 0.985 71 V HN 0.720 nan 8.190 nan 0.000 0.436 72 F N 3.386 123.148 119.950 -0.313 0.000 2.361 72 F HA 0.644 5.204 4.527 0.056 0.000 0.364 72 F C 0.686 176.413 175.800 -0.122 0.000 1.120 72 F CA -0.577 57.203 58.000 -0.366 0.000 1.102 72 F CB 1.269 39.736 39.000 -0.888 0.000 1.183 72 F HN 0.515 nan 8.300 nan 0.000 0.476 73 A N 2.859 125.752 122.820 0.122 0.000 2.294 73 A HA 0.608 4.963 4.320 0.058 0.000 0.316 73 A C 0.001 177.813 177.584 0.379 0.000 1.359 73 A CA -0.402 51.752 52.037 0.195 0.000 0.956 73 A CB -0.295 18.730 19.000 0.042 0.000 1.155 73 A HN 0.691 nan 8.150 nan 0.000 0.544 74 T N -0.524 114.233 114.554 0.338 0.000 2.841 74 T HA 0.713 5.098 4.350 0.058 0.000 0.285 74 T C -0.579 174.287 174.700 0.278 0.000 0.991 74 T CA -0.529 61.762 62.100 0.318 0.000 0.966 74 T CB 1.602 70.663 68.868 0.321 0.000 0.962 74 T HN 0.799 nan 8.240 nan 0.000 0.438 75 T N 1.607 116.321 114.554 0.266 0.000 3.295 75 T HA 0.552 4.937 4.350 0.058 0.000 0.331 75 T C -1.378 173.458 174.700 0.227 0.000 1.142 75 T CA -0.365 61.891 62.100 0.259 0.000 1.078 75 T CB 1.782 70.891 68.868 0.401 0.000 1.150 75 T HN 0.974 nan 8.240 nan 0.000 0.465 76 T N 4.226 118.887 114.554 0.178 0.000 2.841 76 T HA 0.600 4.984 4.350 0.058 0.000 0.285 76 T C -1.474 173.372 174.700 0.242 0.000 0.991 76 T CA -0.361 61.864 62.100 0.209 0.000 0.966 76 T CB 0.904 69.857 68.868 0.140 0.000 0.962 76 T HN 0.658 nan 8.240 nan 0.000 0.438 77 Y N 6.781 127.251 120.300 0.282 0.000 2.495 77 Y HA 0.311 4.894 4.550 0.056 0.000 0.362 77 Y C -1.561 174.472 175.900 0.222 0.000 0.956 77 Y CA -2.171 56.082 58.100 0.256 0.000 1.127 77 Y CB 1.523 40.151 38.460 0.281 0.000 1.173 77 Y HN 0.586 nan 8.280 nan 0.000 0.639 78 P HA -0.142 nan 4.420 nan 0.000 0.225 78 P C 0.883 178.224 177.300 0.068 0.000 1.148 78 P CA 1.108 64.275 63.100 0.112 0.000 0.779 78 P CB 0.330 31.981 31.700 -0.081 0.000 0.780 79 A N -0.410 122.529 122.820 0.199 0.000 2.411 79 A HA 0.148 4.503 4.320 0.058 0.000 0.251 79 A C 0.968 178.601 177.584 0.080 0.000 1.317 79 A CA -0.058 52.061 52.037 0.138 0.000 0.904 79 A CB -1.259 17.838 19.000 0.162 0.000 0.993 79 A HN 0.160 nan 8.150 nan 0.000 0.504 80 T N -0.524 114.030 114.554 -0.001 0.000 2.946 80 T HA 0.343 4.728 4.350 0.058 0.000 0.312 80 T C 1.492 175.680 174.700 -0.852 0.000 1.066 80 T CA 1.672 63.412 62.100 -0.599 0.000 1.138 80 T CB 0.072 68.762 68.868 -0.297 0.000 1.014 80 T HN 1.725 nan 8.240 nan 0.000 0.544 81 G N 3.046 110.749 108.800 -1.827 0.000 2.179 81 G HA2 -0.265 3.730 3.960 0.058 0.000 0.260 81 G HA3 -0.265 3.730 3.960 0.058 0.000 0.260 81 G C 0.390 175.106 174.900 -0.308 0.000 0.977 81 G CA 0.971 45.582 45.100 -0.815 0.000 0.641 81 G HN 1.368 nan 8.290 nan 0.000 0.533 82 T N -3.110 111.311 114.554 -0.221 0.000 2.880 82 T HA 0.593 4.977 4.350 0.058 0.000 0.279 82 T C 1.790 176.584 174.700 0.156 0.000 0.990 82 T CA 1.059 63.164 62.100 0.008 0.000 0.938 82 T CB 1.050 69.933 68.868 0.024 0.000 1.206 82 T HN 0.899 nan 8.240 nan 0.000 0.573 83 T N -2.278 112.350 114.554 0.124 0.000 3.113 83 T HA 0.085 4.470 4.350 0.058 0.000 0.263 83 T C 1.091 175.887 174.700 0.161 0.000 1.143 83 T CA 0.620 62.800 62.100 0.133 0.000 1.090 83 T CB -0.815 68.104 68.868 0.084 0.000 0.922 83 T HN 0.766 nan 8.240 nan 0.000 0.521 84 T N 2.293 116.968 114.554 0.202 0.000 2.906 84 T HA 0.271 4.656 4.350 0.058 0.000 0.320 84 T C -0.130 174.728 174.700 0.263 0.000 1.088 84 T CA -0.313 61.920 62.100 0.222 0.000 1.120 84 T CB 0.148 69.172 68.868 0.260 0.000 1.000 84 T HN 0.232 nan 8.240 nan 0.000 0.550 85 R N 2.740 123.358 120.500 0.197 0.000 2.807 85 R HA 0.481 4.856 4.340 0.058 0.000 0.276 85 R C -0.010 176.403 176.300 0.188 0.000 0.979 85 R CA -0.735 55.465 56.100 0.166 0.000 0.928 85 R CB 1.775 32.124 30.300 0.082 0.000 1.191 85 R HN 0.694 nan 8.270 nan 0.000 0.471 86 S N 0.064 115.887 115.700 0.205 0.000 2.596 86 S HA 0.205 4.710 4.470 0.058 0.000 0.260 86 S C -0.109 174.551 174.600 0.100 0.000 1.336 86 S CA -0.576 57.728 58.200 0.173 0.000 0.993 86 S CB 0.972 64.297 63.200 0.209 0.000 0.923 86 S HN 0.366 nan 8.310 nan 0.000 0.567 87 V N 0.564 120.522 119.914 0.075 0.000 2.628 87 V HA 0.799 4.954 4.120 0.058 0.000 0.306 87 V C -0.560 175.591 176.094 0.095 0.000 1.045 87 V CA -0.648 61.688 62.300 0.060 0.000 0.905 87 V CB 1.259 33.076 31.823 -0.009 0.000 0.997 87 V HN 0.981 nan 8.190 nan 0.000 0.436 88 A N 6.198 129.099 122.820 0.135 0.000 2.331 88 A HA 0.867 5.222 4.320 0.058 0.000 0.320 88 A C -0.747 176.961 177.584 0.206 0.000 1.138 88 A CA -0.263 51.881 52.037 0.178 0.000 0.790 88 A CB 1.547 20.657 19.000 0.185 0.000 1.206 88 A HN 1.818 nan 8.150 nan 0.000 0.470 89 V N 0.087 120.120 119.914 0.199 0.000 2.789 89 V HA 0.737 4.891 4.120 0.058 0.000 0.311 89 V C -0.297 175.960 176.094 0.272 0.000 1.073 89 V CA -1.029 61.383 62.300 0.186 0.000 0.921 89 V CB 1.679 33.518 31.823 0.027 0.000 1.009 89 V HN 0.967 nan 8.190 nan 0.000 0.426 90 R N 4.117 124.791 120.500 0.291 0.000 2.207 90 R HA 0.637 5.012 4.340 0.058 0.000 0.334 90 R C 0.074 176.558 176.300 0.306 0.000 1.013 90 R CA -0.642 55.629 56.100 0.285 0.000 0.858 90 R CB 1.091 31.534 30.300 0.238 0.000 1.094 90 R HN 0.991 nan 8.270 nan 0.000 0.457 91 I N 0.897 121.669 120.570 0.338 0.000 3.138 91 I HA 0.173 4.377 4.170 0.058 0.000 0.288 91 I C 0.532 176.813 176.117 0.273 0.000 1.148 91 I CA -0.496 60.996 61.300 0.319 0.000 1.315 91 I CB 1.050 39.239 38.000 0.315 0.000 1.426 91 I HN 0.657 nan 8.210 nan 0.000 0.615 92 K N 0.661 121.209 120.400 0.246 0.000 2.183 92 K HA 0.180 4.535 4.320 0.058 0.000 0.218 92 K C 0.339 177.073 176.600 0.224 0.000 1.025 92 K CA -0.072 56.331 56.287 0.195 0.000 0.944 92 K CB 0.177 32.759 32.500 0.137 0.000 0.936 92 K HN 0.650 nan 8.250 nan 0.000 0.460 93 Q N 1.055 120.995 119.800 0.233 0.000 2.279 93 Q HA 0.252 4.626 4.340 0.058 0.000 0.256 93 Q C -1.056 175.128 176.000 0.307 0.000 0.937 93 Q CA -0.206 55.755 55.803 0.264 0.000 0.933 93 Q CB 1.675 30.541 28.738 0.212 0.000 1.189 93 Q HN 0.334 nan 8.270 nan 0.000 0.417 94 A N 2.541 125.562 122.820 0.335 0.000 2.437 94 A HA 0.499 4.854 4.320 0.058 0.000 0.303 94 A C 0.286 178.064 177.584 0.324 0.000 1.324 94 A CA -0.200 51.995 52.037 0.264 0.000 0.983 94 A CB -0.114 19.109 19.000 0.371 0.000 1.142 94 A HN 0.758 nan 8.150 nan 0.000 0.541 95 A N 3.313 126.273 122.820 0.234 0.000 2.296 95 A HA 0.524 4.878 4.320 0.058 0.000 0.264 95 A C 0.390 177.755 177.584 -0.365 0.000 1.097 95 A CA -0.358 51.673 52.037 -0.011 0.000 0.811 95 A CB 0.248 19.271 19.000 0.039 0.000 1.072 95 A HN 0.748 nan 8.150 nan 0.000 0.495 96 K N -0.034 120.047 120.400 -0.531 0.000 2.227 96 K HA 0.509 4.864 4.320 0.058 0.000 0.280 96 K C -0.097 176.353 176.600 -0.251 0.000 1.041 96 K CA 0.284 56.244 56.287 -0.545 0.000 0.905 96 K CB 1.374 33.493 32.500 -0.634 0.000 1.068 96 K HN 0.778 nan 8.250 nan 0.000 0.470 97 G N 1.918 110.623 108.800 -0.157 0.000 3.298 97 G HA2 0.465 4.460 3.960 0.058 0.000 0.303 97 G HA3 0.465 4.460 3.960 0.058 0.000 0.303 97 G C -0.480 174.424 174.900 0.006 0.000 1.668 97 G CA -0.484 44.586 45.100 -0.051 0.000 0.733 97 G HN 0.718 nan 8.290 nan 0.000 0.453 98 G N -0.091 108.692 108.800 -0.029 0.000 3.243 98 G HA2 0.707 4.701 3.960 0.058 0.000 0.248 98 G HA3 0.707 4.701 3.960 0.058 0.000 0.248 98 G C 1.159 176.013 174.900 -0.077 0.000 1.267 98 G CA 0.332 45.429 45.100 -0.006 0.000 0.906 98 G HN 0.963 nan 8.290 nan 0.000 0.592 99 A N -0.835 121.952 122.820 -0.055 0.000 1.978 99 A HA 0.011 4.365 4.320 0.058 0.000 0.220 99 A C 2.297 179.824 177.584 -0.095 0.000 1.170 99 A CA 1.625 53.610 52.037 -0.086 0.000 0.636 99 A CB -0.214 18.789 19.000 0.005 0.000 0.810 99 A HN 0.322 nan 8.150 nan 0.000 0.448 100 R N -2.174 118.292 120.500 -0.057 0.000 2.257 100 R HA 0.258 4.633 4.340 0.058 0.000 0.195 100 R C 0.754 177.004 176.300 -0.082 0.000 0.921 100 R CA 0.809 56.874 56.100 -0.057 0.000 1.069 100 R CB -0.638 29.652 30.300 -0.016 0.000 1.115 100 R HN 0.943 nan 8.270 nan 0.000 0.571 101 G N 3.015 111.762 108.800 -0.088 0.000 2.780 101 G HA2 -0.146 3.848 3.960 0.058 0.000 0.364 101 G HA3 -0.146 3.848 3.960 0.058 0.000 0.364 101 G C -0.539 174.263 174.900 -0.163 0.000 1.045 101 G CA 0.009 45.034 45.100 -0.125 0.000 1.202 101 G HN 0.277 nan 8.290 nan 0.000 0.534 102 Q N -0.021 119.666 119.800 -0.188 0.000 2.565 102 Q HA 0.682 5.056 4.340 0.058 0.000 0.294 102 Q C -0.563 175.285 176.000 -0.255 0.000 1.005 102 Q CA -1.485 54.200 55.803 -0.196 0.000 0.771 102 Q CB 1.545 30.251 28.738 -0.053 0.000 1.486 102 Q HN 0.401 nan 8.270 nan 0.000 0.422 103 W N 0.528 121.813 121.300 -0.025 0.000 2.170 103 W HA 0.548 5.241 4.660 0.056 0.000 0.336 103 W C 0.265 176.752 176.519 -0.053 0.000 1.283 103 W CA -0.293 57.029 57.345 -0.038 0.000 1.224 103 W CB 0.988 30.446 29.460 -0.003 0.000 1.132 103 W HN 0.710 nan 8.180 nan 0.000 0.571 104 A N 2.228 125.174 122.820 0.211 0.000 2.293 104 A HA 0.882 5.236 4.320 0.058 0.000 0.302 104 A C 0.337 178.041 177.584 0.199 0.000 1.119 104 A CA 0.347 52.456 52.037 0.119 0.000 0.823 104 A CB 0.523 19.445 19.000 -0.131 0.000 1.097 104 A HN 1.296 nan 8.150 nan 0.000 0.491 105 G N -0.159 108.734 108.800 0.154 0.000 2.408 105 G HA2 0.415 4.410 3.960 0.058 0.000 0.682 105 G HA3 0.415 4.410 3.960 0.058 0.000 0.682 105 G C -0.123 174.726 174.900 -0.084 0.000 1.303 105 G CA -0.221 44.893 45.100 0.024 0.000 0.966 105 G HN 1.955 nan 8.290 nan 0.000 0.560 106 S N -0.078 115.531 115.700 -0.151 0.000 2.608 106 S HA 0.712 5.216 4.470 0.058 0.000 0.261 106 S C 1.736 176.242 174.600 -0.156 0.000 1.314 106 S CA 0.956 59.090 58.200 -0.110 0.000 0.992 106 S CB 0.978 64.131 63.200 -0.078 0.000 0.935 106 S HN 2.859 nan 8.310 nan 0.000 0.564 107 G N 1.227 109.973 108.800 -0.089 0.000 2.611 107 G HA2 -0.138 3.857 3.960 0.058 0.000 0.301 107 G HA3 -0.138 3.857 3.960 0.058 0.000 0.301 107 G C 0.833 175.697 174.900 -0.059 0.000 1.233 107 G CA 0.651 45.705 45.100 -0.076 0.000 0.993 107 G HN 1.908 nan 8.290 nan 0.000 0.553 108 A N 0.576 123.362 122.820 -0.057 0.000 2.251 108 A HA 0.632 4.987 4.320 0.058 0.000 0.209 108 A C 1.927 179.524 177.584 0.020 0.000 1.187 108 A CA 1.701 53.735 52.037 -0.004 0.000 0.823 108 A CB -0.890 18.118 19.000 0.014 0.000 0.846 108 A HN 2.893 nan 8.150 nan 0.000 0.486 109 G N -1.614 107.135 108.800 -0.085 0.000 2.663 109 G HA2 -0.010 3.985 3.960 0.058 0.000 0.686 109 G HA3 -0.010 3.985 3.960 0.058 0.000 0.686 109 G C -0.641 174.137 174.900 -0.202 0.000 1.288 109 G CA -0.741 44.311 45.100 -0.080 0.000 0.836 109 G HN 0.373 nan 8.290 nan 0.000 0.584 110 F N 1.450 121.412 119.950 0.021 0.000 2.404 110 F HA 0.435 4.997 4.527 0.058 0.000 0.359 110 F C 1.063 176.616 175.800 -0.411 0.000 1.134 110 F CA -0.170 57.761 58.000 -0.115 0.000 1.160 110 F CB 1.398 40.368 39.000 -0.050 0.000 1.186 110 F HN 0.606 nan 8.300 nan 0.000 0.526 111 E N 4.203 124.078 120.200 -0.542 0.000 2.376 111 E HA 0.153 4.538 4.350 0.058 0.000 0.266 111 E C -0.288 175.799 176.600 -0.856 0.000 1.009 111 E CA -0.594 54.992 56.400 -1.356 0.000 0.902 111 E CB 0.548 29.731 29.700 -0.861 0.000 0.972 111 E HN 0.363 nan 8.360 nan 0.000 0.439 112 R N 2.322 122.148 120.500 -1.122 0.000 2.393 112 R HA 0.421 4.795 4.340 0.058 0.000 0.310 112 R C -0.379 175.846 176.300 -0.125 0.000 0.968 112 R CA -0.680 55.233 56.100 -0.311 0.000 0.867 112 R CB 1.504 31.852 30.300 0.080 0.000 1.124 112 R HN 0.572 nan 8.270 nan 0.000 0.450 113 A N 2.497 125.298 122.820 -0.031 0.000 2.386 113 A HA 0.137 4.492 4.320 0.058 0.000 0.246 113 A C 0.145 177.800 177.584 0.119 0.000 1.089 113 A CA -0.174 51.875 52.037 0.020 0.000 0.790 113 A CB 0.236 19.229 19.000 -0.012 0.000 1.042 113 A HN 0.677 nan 8.150 nan 0.000 0.497 114 E N -0.517 119.756 120.200 0.121 0.000 2.374 114 E HA 0.401 4.786 4.350 0.058 0.000 0.260 114 E C 0.959 177.633 176.600 0.124 0.000 1.101 114 E CA 0.613 57.107 56.400 0.156 0.000 0.907 114 E CB 0.466 30.245 29.700 0.132 0.000 1.014 114 E HN 1.291 nan 8.360 nan 0.000 0.427 115 G N 1.501 110.397 108.800 0.159 0.000 2.225 115 G HA2 -0.299 3.695 3.960 0.058 0.000 0.267 115 G HA3 -0.299 3.695 3.960 0.058 0.000 0.267 115 G C 0.528 175.479 174.900 0.085 0.000 1.024 115 G CA 0.628 45.808 45.100 0.134 0.000 0.784 115 G HN 0.384 nan 8.290 nan 0.000 0.507 116 S N -1.117 114.622 115.700 0.064 0.000 2.593 116 S HA 0.473 4.978 4.470 0.058 0.000 0.236 116 S C -0.215 174.048 174.600 -0.562 0.000 0.991 116 S CA -0.110 57.952 58.200 -0.230 0.000 0.963 116 S CB 0.329 63.328 63.200 -0.335 0.000 0.865 116 S HN 0.507 nan 8.310 nan 0.000 0.488 117 Y N 0.077 120.456 120.300 0.132 0.000 2.504 117 Y HA 0.591 5.175 4.550 0.057 0.000 0.344 117 Y C -0.400 175.613 175.900 0.188 0.000 1.023 117 Y CA -1.031 57.160 58.100 0.151 0.000 1.020 117 Y CB 1.195 39.827 38.460 0.288 0.000 1.282 117 Y HN -0.055 nan 8.280 nan 0.000 0.454 118 I N 2.631 123.354 120.570 0.256 0.000 2.509 118 I HA 0.381 4.585 4.170 0.058 0.000 0.293 118 I C -1.311 174.953 176.117 0.246 0.000 1.020 118 I CA -0.877 60.571 61.300 0.246 0.000 1.088 118 I CB 1.759 39.837 38.000 0.131 0.000 1.267 118 I HN 0.550 nan 8.210 nan 0.000 0.430 119 Y N 5.886 126.322 120.300 0.227 0.000 2.393 119 Y HA 0.616 5.199 4.550 0.055 0.000 0.341 119 Y C -0.288 175.700 175.900 0.147 0.000 0.988 119 Y CA -0.656 57.575 58.100 0.219 0.000 1.078 119 Y CB 2.239 40.805 38.460 0.177 0.000 1.203 119 Y HN 0.366 nan 8.280 nan 0.000 0.453 120 I N 2.824 123.558 120.570 0.274 0.000 2.498 120 I HA 0.881 5.086 4.170 0.058 0.000 0.290 120 I C -1.363 174.880 176.117 0.210 0.000 1.032 120 I CA -0.373 61.047 61.300 0.200 0.000 1.073 120 I CB 1.055 39.135 38.000 0.132 0.000 1.251 120 I HN 0.719 nan 8.210 nan 0.000 0.426 121 A N 7.738 130.658 122.820 0.167 0.000 2.610 121 A HA 0.787 5.142 4.320 0.058 0.000 0.291 121 A C -2.995 174.614 177.584 0.042 0.000 1.086 121 A CA -1.230 50.886 52.037 0.132 0.000 0.677 121 A CB 1.555 20.627 19.000 0.120 0.000 1.278 121 A HN 0.421 nan 8.150 nan 0.000 0.414 122 P HA 0.005 nan 4.420 nan 0.000 0.267 122 P C -0.520 176.681 177.300 -0.164 0.000 1.200 122 P CA 0.107 62.955 63.100 -0.419 0.000 0.772 122 P CB 0.362 31.411 31.700 -1.084 0.000 0.855 123 N N 2.969 121.620 118.700 -0.082 0.000 3.178 123 N HA -0.038 4.737 4.740 0.058 0.000 0.300 123 N C 0.234 175.716 175.510 -0.046 0.000 1.242 123 N CA -0.121 52.902 53.050 -0.045 0.000 1.192 123 N CB -1.226 37.255 38.487 -0.010 0.000 1.463 123 N HN 0.284 nan 8.380 nan 0.000 0.539 124 N N 0.229 118.894 118.700 -0.058 0.000 2.194 124 N HA 0.186 4.960 4.740 0.058 0.000 0.231 124 N C 0.908 176.444 175.510 0.043 0.000 1.247 124 N CA 0.173 53.214 53.050 -0.014 0.000 0.884 124 N CB 0.134 38.599 38.487 -0.037 0.000 1.146 124 N HN 0.216 nan 8.380 nan 0.000 0.516 125 G N 0.483 109.290 108.800 0.012 0.000 2.175 125 G HA2 -0.303 3.692 3.960 0.058 0.000 0.244 125 G HA3 -0.303 3.692 3.960 0.058 0.000 0.244 125 G C 0.657 175.613 174.900 0.092 0.000 0.982 125 G CA 0.307 45.419 45.100 0.021 0.000 0.641 125 G HN 0.328 nan 8.290 nan 0.000 0.527 126 L N 0.597 121.884 121.223 0.106 0.000 2.129 126 L HA 0.169 4.544 4.340 0.058 0.000 0.212 126 L C 2.296 179.203 176.870 0.062 0.000 1.087 126 L CA 2.299 57.224 54.840 0.142 0.000 0.757 126 L CB -0.242 41.868 42.059 0.084 0.000 0.896 126 L HN 0.445 nan 8.230 nan 0.000 0.434 127 L N -1.520 119.668 121.223 -0.059 0.000 2.611 127 L HA 0.016 4.391 4.340 0.058 0.000 0.229 127 L C 1.882 178.603 176.870 -0.247 0.000 1.137 127 L CA 0.082 54.825 54.840 -0.162 0.000 0.901 127 L CB -0.770 41.180 42.059 -0.182 0.000 1.098 127 L HN 0.184 nan 8.230 nan 0.000 0.456 128 T N -0.137 114.205 114.554 -0.354 0.000 2.607 128 T HA -0.238 4.147 4.350 0.058 0.000 0.267 128 T C 2.033 176.512 174.700 -0.367 0.000 1.049 128 T CA 2.448 64.227 62.100 -0.535 0.000 1.162 128 T CB -0.286 67.816 68.868 -1.277 0.000 0.863 128 T HN 0.563 nan 8.240 nan 0.000 0.424 129 T N 0.442 114.830 114.554 -0.277 0.000 2.904 129 T HA 0.001 4.385 4.350 0.058 0.000 0.267 129 T C 2.049 176.645 174.700 -0.174 0.000 1.059 129 T CA 0.723 62.726 62.100 -0.161 0.000 1.137 129 T CB -0.839 68.007 68.868 -0.037 0.000 0.879 129 T HN 0.175 nan 8.240 nan 0.000 0.467 130 V N 1.998 121.804 119.914 -0.180 0.000 2.255 130 V HA -0.138 4.017 4.120 0.058 0.000 0.247 130 V C 2.784 178.816 176.094 -0.105 0.000 1.051 130 V CA 1.833 64.032 62.300 -0.168 0.000 1.018 130 V CB -0.743 30.773 31.823 -0.512 0.000 0.641 130 V HN 0.483 nan 8.190 nan 0.000 0.445 131 L N -0.121 121.016 121.223 -0.144 0.000 2.046 131 L HA -0.205 4.169 4.340 0.058 0.000 0.208 131 L C 2.623 179.475 176.870 -0.029 0.000 1.077 131 L CA 2.173 56.988 54.840 -0.042 0.000 0.747 131 L CB -0.774 41.228 42.059 -0.095 0.000 0.896 131 L HN 0.529 nan 8.230 nan 0.000 0.432 132 E N 0.838 120.973 120.200 -0.108 0.000 2.058 132 E HA -0.250 4.134 4.350 0.058 0.000 0.194 132 E C 1.875 178.391 176.600 -0.141 0.000 0.997 132 E CA 1.644 57.978 56.400 -0.110 0.000 0.801 132 E CB 0.001 29.620 29.700 -0.136 0.000 0.746 132 E HN 0.530 nan 8.360 nan 0.000 0.450 133 E N -0.749 119.304 120.200 -0.245 0.000 2.122 133 E HA -0.099 4.285 4.350 0.058 0.000 0.190 133 E C 2.032 178.406 176.600 -0.376 0.000 0.977 133 E CA 0.777 56.950 56.400 -0.378 0.000 0.820 133 E CB 0.024 29.383 29.700 -0.568 0.000 0.770 133 E HN 0.518 nan 8.360 nan 0.000 0.462 134 H N -0.389 118.674 119.070 -0.013 0.000 2.639 134 H HA 0.224 4.814 4.556 0.057 0.000 0.267 134 H C 1.189 176.557 175.328 0.066 0.000 0.958 134 H CA 0.833 56.902 56.048 0.034 0.000 1.221 134 H CB 0.769 30.563 29.762 0.053 0.000 1.446 134 H HN 0.170 nan 8.280 nan 0.000 0.512 135 G N 1.119 110.011 108.800 0.152 0.000 2.860 135 G HA2 -0.207 3.788 3.960 0.058 0.000 0.553 135 G HA3 -0.207 3.788 3.960 0.058 0.000 0.553 135 G C -0.786 174.276 174.900 0.269 0.000 1.439 135 G CA -0.132 45.062 45.100 0.156 0.000 0.879 135 G HN 0.578 nan 8.290 nan 0.000 0.545 136 Y N -2.451 117.879 120.300 0.049 0.000 2.562 136 Y HA 0.776 5.357 4.550 0.050 0.000 0.345 136 Y C 0.615 176.546 175.900 0.051 0.000 1.045 136 Y CA -1.359 56.778 58.100 0.062 0.000 1.028 136 Y CB 1.078 39.563 38.460 0.041 0.000 1.297 136 Y HN 0.458 nan 8.280 nan 0.000 0.463 137 L N 0.888 122.186 121.223 0.125 0.000 2.425 137 L HA 0.309 4.684 4.340 0.058 0.000 0.215 137 L C -0.242 176.658 176.870 0.051 0.000 1.065 137 L CA 0.482 55.342 54.840 0.034 0.000 0.842 137 L CB 0.292 42.407 42.059 0.093 0.000 1.033 137 L HN 0.864 nan 8.230 nan 0.000 0.474 138 E N -0.544 119.778 120.200 0.202 0.000 2.390 138 E HA 0.709 5.093 4.350 0.058 0.000 0.280 138 E C -1.415 175.275 176.600 0.149 0.000 0.992 138 E CA -0.940 55.534 56.400 0.124 0.000 0.790 138 E CB 2.246 32.053 29.700 0.178 0.000 1.248 138 E HN -0.068 nan 8.360 nan 0.000 0.447 139 A N 1.613 124.302 122.820 -0.217 0.000 2.488 139 A HA 0.705 5.060 4.320 0.058 0.000 0.298 139 A C -1.987 175.266 177.584 -0.552 0.000 1.044 139 A CA -0.645 51.264 52.037 -0.213 0.000 0.693 139 A CB 0.938 19.832 19.000 -0.176 0.000 1.272 139 A HN 0.539 nan 8.150 nan 0.000 0.402 140 Y N 0.133 120.466 120.300 0.055 0.000 2.512 140 Y HA 0.524 5.083 4.550 0.014 0.000 0.348 140 Y C 0.264 176.184 175.900 0.034 0.000 0.990 140 Y CA -0.659 57.471 58.100 0.049 0.000 1.033 140 Y CB 1.854 40.353 38.460 0.065 0.000 1.259 140 Y HN 0.802 nan 8.280 nan 0.000 0.461 141 E N 1.368 121.669 120.200 0.169 0.000 2.338 141 E HA 0.361 4.746 4.350 0.058 0.000 0.272 141 E C -1.233 175.435 176.600 0.113 0.000 1.029 141 E CA -0.379 56.085 56.400 0.108 0.000 0.872 141 E CB 0.872 30.617 29.700 0.075 0.000 1.015 141 E HN 0.466 nan 8.360 nan 0.000 0.417 142 V N 5.258 125.221 119.914 0.081 0.000 2.304 142 V HA 0.121 4.276 4.120 0.058 0.000 0.262 142 V C 0.903 177.000 176.094 0.004 0.000 1.061 142 V CA 0.312 62.639 62.300 0.045 0.000 0.872 142 V CB 0.462 32.309 31.823 0.039 0.000 1.077 142 V HN 0.942 nan 8.190 nan 0.000 0.480 143 T N -0.692 113.859 114.554 -0.004 0.000 2.992 143 T HA 0.112 4.496 4.350 0.058 0.000 0.255 143 T C 0.935 175.607 174.700 -0.046 0.000 0.938 143 T CA 0.430 62.518 62.100 -0.020 0.000 0.895 143 T CB 0.382 69.255 68.868 0.010 0.000 1.221 143 T HN 0.496 nan 8.240 nan 0.000 0.512 144 S N 3.796 119.464 115.700 -0.052 0.000 2.533 144 S HA 0.237 4.742 4.470 0.058 0.000 0.282 144 S C -1.238 173.283 174.600 -0.132 0.000 1.304 144 S CA -1.152 57.009 58.200 -0.065 0.000 1.063 144 S CB 0.949 64.134 63.200 -0.026 0.000 0.881 144 S HN 0.164 nan 8.310 nan 0.000 0.493 145 P HA -0.058 nan 4.420 nan 0.000 0.231 145 P C 0.587 177.779 177.300 -0.181 0.000 1.158 145 P CA 0.841 63.867 63.100 -0.123 0.000 0.763 145 P CB 0.072 31.728 31.700 -0.073 0.000 0.805 146 K N 0.043 120.312 120.400 -0.219 0.000 2.217 146 K HA -0.018 4.336 4.320 0.058 0.000 0.202 146 K C 1.752 177.885 176.600 -0.780 0.000 1.051 146 K CA 1.588 57.666 56.287 -0.349 0.000 0.952 146 K CB -0.098 32.292 32.500 -0.184 0.000 0.736 146 K HN 0.204 nan 8.250 nan 0.000 0.453 147 V N -1.707 117.767 119.914 -0.733 0.000 3.502 147 V HA 0.281 4.436 4.120 0.058 0.000 0.288 147 V C 0.482 176.350 176.094 -0.377 0.000 1.461 147 V CA -0.527 61.262 62.300 -0.851 0.000 1.029 147 V CB -0.380 30.930 31.823 -0.855 0.000 0.843 147 V HN 0.140 nan 8.190 nan 0.000 0.438 148 I N -2.861 117.543 120.570 -0.278 0.000 3.002 148 I HA 0.806 5.011 4.170 0.058 0.000 0.310 148 I C -2.964 173.058 176.117 -0.159 0.000 1.087 148 I CA -2.854 58.330 61.300 -0.192 0.000 1.017 148 I CB 1.728 39.615 38.000 -0.188 0.000 1.226 148 I HN -0.196 nan 8.210 nan 0.000 0.443 149 P HA 0.195 nan 4.420 nan 0.000 0.271 149 P C -0.245 177.002 177.300 -0.090 0.000 1.216 149 P CA -0.049 62.990 63.100 -0.102 0.000 0.776 149 P CB 0.701 32.345 31.700 -0.093 0.000 0.881 150 E N 0.768 120.929 120.200 -0.063 0.000 2.204 150 E HA -0.134 4.251 4.350 0.058 0.000 0.194 150 E C 0.287 176.870 176.600 -0.029 0.000 0.989 150 E CA 0.964 57.336 56.400 -0.045 0.000 0.824 150 E CB 0.089 29.769 29.700 -0.033 0.000 0.756 150 E HN 0.506 nan 8.360 nan 0.000 0.477 151 Q N 1.157 120.942 119.800 -0.025 0.000 2.907 151 Q HA 0.240 4.615 4.340 0.058 0.000 0.262 151 Q C -2.465 173.537 176.000 0.003 0.000 0.997 151 Q CA -1.475 54.327 55.803 -0.002 0.000 0.797 151 Q CB 1.314 30.054 28.738 0.004 0.000 1.228 151 Q HN 0.126 nan 8.270 nan 0.000 0.466 152 P HA 0.069 nan 4.420 nan 0.000 0.275 152 P C -0.111 177.262 177.300 0.122 0.000 1.227 152 P CA -0.258 62.848 63.100 0.010 0.000 0.781 152 P CB 0.962 32.596 31.700 -0.109 0.000 0.906 153 E N 4.567 124.843 120.200 0.126 0.000 2.406 153 E HA 0.019 4.403 4.350 0.058 0.000 0.258 153 E C -1.612 175.133 176.600 0.242 0.000 1.043 153 E CA -1.390 55.111 56.400 0.168 0.000 0.929 153 E CB 0.008 29.821 29.700 0.188 0.000 0.969 153 E HN 0.271 nan 8.360 nan 0.000 0.462 154 P HA -0.200 nan 4.420 nan 0.000 0.216 154 P C 0.649 177.889 177.300 -0.100 0.000 1.154 154 P CA 1.906 65.014 63.100 0.015 0.000 0.865 154 P CB 0.105 31.802 31.700 -0.006 0.000 0.789 155 T N -6.134 108.429 114.554 0.015 0.000 3.206 155 T HA 0.164 4.548 4.350 0.058 0.000 0.253 155 T C 0.249 175.013 174.700 0.107 0.000 1.042 155 T CA -0.119 61.977 62.100 -0.006 0.000 0.931 155 T CB -0.707 68.150 68.868 -0.019 0.000 1.029 155 T HN -0.136 nan 8.240 nan 0.000 0.564 156 F N 1.335 121.318 119.950 0.055 0.000 2.619 156 F HA 0.447 5.008 4.527 0.058 0.000 0.382 156 F C -0.085 175.808 175.800 0.156 0.000 1.466 156 F CA -2.699 55.361 58.000 0.100 0.000 1.137 156 F CB -0.005 39.044 39.000 0.083 0.000 1.205 156 F HN 0.010 nan 8.300 nan 0.000 0.525 157 Y N -0.297 120.021 120.300 0.030 0.000 2.421 157 Y HA -0.130 4.455 4.550 0.059 0.000 0.292 157 Y C 2.499 178.284 175.900 -0.191 0.000 1.136 157 Y CA 1.105 59.003 58.100 -0.337 0.000 1.255 157 Y CB -0.860 36.993 38.460 -1.011 0.000 0.991 157 Y HN 0.107 nan 8.280 nan 0.000 0.552 158 S N -0.511 115.393 115.700 0.341 0.000 2.399 158 S HA -0.202 4.303 4.470 0.058 0.000 0.231 158 S C 2.197 176.947 174.600 0.249 0.000 1.022 158 S CA 1.348 59.828 58.200 0.467 0.000 0.983 158 S CB -0.087 63.463 63.200 0.583 0.000 0.803 158 S HN 0.459 nan 8.310 nan 0.000 0.480 159 R N 0.837 121.328 120.500 -0.015 0.000 2.066 159 R HA 0.014 4.389 4.340 0.058 0.000 0.224 159 R C 1.853 177.994 176.300 -0.265 0.000 1.122 159 R CA 0.968 56.836 56.100 -0.387 0.000 0.974 159 R CB -0.033 29.506 30.300 -1.268 0.000 0.871 159 R HN 0.235 nan 8.270 nan 0.000 0.435 160 E N 0.116 120.179 120.200 -0.227 0.000 2.107 160 E HA -0.112 4.272 4.350 0.058 0.000 0.191 160 E C 1.520 177.985 176.600 -0.225 0.000 0.982 160 E CA 0.986 57.251 56.400 -0.224 0.000 0.809 160 E CB 0.158 29.717 29.700 -0.235 0.000 0.756 160 E HN 0.332 nan 8.360 nan 0.000 0.459 161 M N -0.233 119.242 119.600 -0.209 0.000 2.313 161 M HA 0.141 4.656 4.480 0.058 0.000 0.273 161 M C 1.331 177.664 176.300 0.056 0.000 1.049 161 M CA -0.002 55.209 55.300 -0.148 0.000 1.004 161 M CB 0.996 33.440 32.600 -0.260 0.000 1.461 161 M HN -0.112 nan 8.290 nan 0.000 0.514 162 V N -1.318 118.636 119.914 0.065 0.000 3.442 162 V HA 0.305 4.459 4.120 0.058 0.000 0.205 162 V C 2.156 178.238 176.094 -0.019 0.000 1.320 162 V CA 0.948 63.314 62.300 0.111 0.000 1.306 162 V CB -0.729 31.252 31.823 0.264 0.000 1.267 162 V HN 0.247 nan 8.190 nan 0.000 0.538 163 A N 0.590 123.356 122.820 -0.089 0.000 1.851 163 A HA -0.180 4.174 4.320 0.058 0.000 0.216 163 A C 2.096 179.546 177.584 -0.222 0.000 1.195 163 A CA 2.364 54.240 52.037 -0.269 0.000 0.622 163 A CB -0.663 18.139 19.000 -0.331 0.000 0.831 163 A HN 0.473 nan 8.150 nan 0.000 0.444 164 I N 0.493 120.960 120.570 -0.171 0.000 2.076 164 I HA -0.192 4.012 4.170 0.058 0.000 0.237 164 I C -0.369 175.723 176.117 -0.041 0.000 1.059 164 I CA 1.964 63.191 61.300 -0.122 0.000 1.317 164 I CB -1.113 36.828 38.000 -0.098 0.000 1.037 164 I HN 0.268 nan 8.210 nan 0.000 0.398 165 P HA -0.191 nan 4.420 nan 0.000 0.218 165 P C 1.740 179.022 177.300 -0.029 0.000 1.148 165 P CA 2.180 65.262 63.100 -0.031 0.000 0.822 165 P CB -0.261 31.400 31.700 -0.066 0.000 0.784 166 S N 0.360 116.021 115.700 -0.065 0.000 2.383 166 S HA -0.148 4.356 4.470 0.058 0.000 0.229 166 S C 2.231 176.754 174.600 -0.128 0.000 1.030 166 S CA 1.387 59.533 58.200 -0.089 0.000 1.002 166 S CB -1.415 61.709 63.200 -0.127 0.000 0.829 166 S HN 0.161 nan 8.310 nan 0.000 0.467 167 A N 1.893 124.603 122.820 -0.184 0.000 1.930 167 A HA -0.091 4.264 4.320 0.058 0.000 0.217 167 A C 2.186 179.637 177.584 -0.222 0.000 1.175 167 A CA 1.401 53.293 52.037 -0.241 0.000 0.627 167 A CB -1.120 17.689 19.000 -0.317 0.000 0.815 167 A HN 0.732 nan 8.150 nan 0.000 0.443 168 H N -0.188 118.799 119.070 -0.138 0.000 2.353 168 H HA -0.055 4.536 4.556 0.060 0.000 0.300 168 H C 2.109 177.438 175.328 0.001 0.000 1.090 168 H CA 1.734 57.717 56.048 -0.110 0.000 1.327 168 H CB -0.294 29.284 29.762 -0.307 0.000 1.383 168 H HN 0.414 nan 8.280 nan 0.000 0.508 169 L N 0.203 121.484 121.223 0.097 0.000 2.042 169 L HA -0.167 4.208 4.340 0.058 0.000 0.210 169 L C 2.933 179.818 176.870 0.026 0.000 1.076 169 L CA 1.024 55.920 54.840 0.093 0.000 0.749 169 L CB -0.495 41.596 42.059 0.053 0.000 0.893 169 L HN 0.211 nan 8.230 nan 0.000 0.432 170 A N -0.067 122.729 122.820 -0.040 0.000 1.933 170 A HA -0.105 4.249 4.320 0.058 0.000 0.218 170 A C 2.374 179.927 177.584 -0.052 0.000 1.175 170 A CA 1.518 53.509 52.037 -0.076 0.000 0.628 170 A CB -0.615 18.308 19.000 -0.128 0.000 0.814 170 A HN 0.397 nan 8.150 nan 0.000 0.444 171 A N -1.744 121.054 122.820 -0.037 0.000 2.239 171 A HA 0.384 4.738 4.320 0.058 0.000 0.209 171 A C 1.729 179.330 177.584 0.028 0.000 1.171 171 A CA 1.287 53.315 52.037 -0.015 0.000 0.768 171 A CB -0.967 18.015 19.000 -0.030 0.000 0.790 171 A HN 1.913 nan 8.150 nan 0.000 0.478 172 G N -1.985 106.842 108.800 0.045 0.000 2.131 172 G HA2 -0.243 3.751 3.960 0.058 0.000 0.223 172 G HA3 -0.243 3.751 3.960 0.058 0.000 0.223 172 G C 0.019 174.958 174.900 0.064 0.000 0.990 172 G CA -0.064 45.057 45.100 0.035 0.000 0.671 172 G HN 0.694 nan 8.290 nan 0.000 0.521 173 F N 2.480 122.427 119.950 -0.005 0.000 2.578 173 F HA 0.480 5.041 4.527 0.057 0.000 0.381 173 F C -1.327 174.449 175.800 -0.040 0.000 1.069 173 F CA -1.530 56.465 58.000 -0.007 0.000 1.231 173 F CB 0.611 39.630 39.000 0.031 0.000 1.086 173 F HN 0.007 nan 8.300 nan 0.000 0.564 174 P HA -0.089 nan 4.420 nan 0.000 0.263 174 P C 0.616 177.810 177.300 -0.176 0.000 1.195 174 P CA 0.000 62.910 63.100 -0.317 0.000 0.762 174 P CB 0.631 32.084 31.700 -0.413 0.000 0.799 175 L N 4.773 125.937 121.223 -0.098 0.000 1.997 175 L HA -0.251 4.123 4.340 0.058 0.000 0.216 175 L C 1.997 178.604 176.870 -0.438 0.000 1.074 175 L CA 2.723 57.495 54.840 -0.113 0.000 0.763 175 L CB -1.583 40.456 42.059 -0.034 0.000 0.890 175 L HN 0.435 nan 8.230 nan 0.000 0.434 176 S N -1.975 113.350 115.700 -0.626 0.000 2.595 176 S HA -0.088 4.417 4.470 0.058 0.000 0.235 176 S C 1.469 175.773 174.600 -0.492 0.000 0.974 176 S CA 0.916 58.499 58.200 -1.028 0.000 0.942 176 S CB -0.617 62.303 63.200 -0.466 0.000 0.766 176 S HN 0.696 nan 8.310 nan 0.000 0.536 177 E N 0.732 120.768 120.200 -0.273 0.000 2.481 177 E HA 0.073 4.458 4.350 0.058 0.000 0.198 177 E C 1.775 178.476 176.600 0.168 0.000 1.027 177 E CA 0.439 56.790 56.400 -0.082 0.000 0.900 177 E CB 0.495 30.036 29.700 -0.265 0.000 0.993 177 E HN 0.620 nan 8.360 nan 0.000 0.482 178 V N -2.082 117.912 119.914 0.134 0.000 2.809 178 V HA 0.181 4.335 4.120 0.058 0.000 0.256 178 V C 0.883 177.016 176.094 0.066 0.000 1.080 178 V CA 1.083 63.452 62.300 0.115 0.000 1.102 178 V CB -0.321 31.544 31.823 0.070 0.000 0.705 178 V HN 0.184 nan 8.190 nan 0.000 0.475 179 G N 0.534 109.380 108.800 0.077 0.000 2.343 179 G HA2 0.308 4.303 3.960 0.058 0.000 0.289 179 G HA3 0.308 4.303 3.960 0.058 0.000 0.289 179 G C -0.615 174.393 174.900 0.180 0.000 1.295 179 G CA -0.695 44.466 45.100 0.103 0.000 0.869 179 G HN 0.802 nan 8.290 nan 0.000 0.522 180 R N -0.178 120.419 120.500 0.161 0.000 2.641 180 R HA 0.546 4.921 4.340 0.058 0.000 0.269 180 R C -2.555 173.879 176.300 0.224 0.000 1.074 180 R CA -0.977 55.229 56.100 0.177 0.000 1.133 180 R CB 0.248 30.608 30.300 0.099 0.000 1.029 180 R HN 0.243 nan 8.270 nan 0.000 0.488 181 P HA 0.008 nan 4.420 nan 0.000 0.268 181 P C -0.845 176.418 177.300 -0.063 0.000 1.204 181 P CA 0.148 63.210 63.100 -0.064 0.000 0.768 181 P CB 0.506 32.181 31.700 -0.043 0.000 0.842 182 L N 3.012 124.159 121.223 -0.126 0.000 2.295 182 L HA 0.301 4.675 4.340 0.058 0.000 0.285 182 L C 0.981 177.802 176.870 -0.082 0.000 1.035 182 L CA -0.602 54.181 54.840 -0.095 0.000 0.806 182 L CB 0.914 42.911 42.059 -0.103 0.000 1.214 182 L HN 0.322 nan 8.230 nan 0.000 0.426 183 E N 1.075 121.213 120.200 -0.104 0.000 2.390 183 E HA -0.080 4.305 4.350 0.058 0.000 0.261 183 E C 0.130 176.689 176.600 -0.069 0.000 1.076 183 E CA -0.172 56.198 56.400 -0.051 0.000 0.905 183 E CB 1.089 30.797 29.700 0.013 0.000 0.984 183 E HN 0.534 nan 8.360 nan 0.000 0.427 184 D N 1.347 121.801 120.400 0.091 0.000 2.133 184 D HA -0.241 4.433 4.640 0.058 0.000 0.195 184 D C 1.742 178.067 176.300 0.041 0.000 0.997 184 D CA 1.572 55.653 54.000 0.135 0.000 0.840 184 D CB 0.080 40.990 40.800 0.185 0.000 0.947 184 D HN 0.621 nan 8.370 nan 0.000 0.452 185 H N -0.189 118.897 119.070 0.027 0.000 2.521 185 H HA 0.055 4.644 4.556 0.056 0.000 0.286 185 H C 1.098 176.427 175.328 0.002 0.000 1.034 185 H CA 1.017 57.071 56.048 0.010 0.000 1.278 185 H CB -0.358 29.409 29.762 0.009 0.000 1.386 185 H HN 0.355 nan 8.280 nan 0.000 0.567 186 E N 0.937 120.818 120.200 -0.532 0.000 2.481 186 E HA 0.168 4.552 4.350 0.058 0.000 0.195 186 E C 0.243 176.743 176.600 -0.167 0.000 1.047 186 E CA -0.094 56.098 56.400 -0.347 0.000 0.867 186 E CB 0.409 29.890 29.700 -0.365 0.000 0.858 186 E HN 0.489 nan 8.360 nan 0.000 0.513 187 I N 2.557 123.040 120.570 -0.145 0.000 2.281 187 I HA 0.064 4.268 4.170 0.058 0.000 0.293 187 I C 0.010 176.066 176.117 -0.101 0.000 1.085 187 I CA -0.608 60.611 61.300 -0.134 0.000 1.257 187 I CB 0.900 38.783 38.000 -0.195 0.000 1.430 187 I HN -0.203 nan 8.210 nan 0.000 0.489 188 V N 7.774 127.641 119.914 -0.078 0.000 2.673 188 V HA 0.082 4.237 4.120 0.058 0.000 0.303 188 V C 0.560 176.601 176.094 -0.088 0.000 1.046 188 V CA 0.042 62.311 62.300 -0.051 0.000 1.126 188 V CB 0.034 31.845 31.823 -0.020 0.000 0.934 188 V HN 0.645 nan 8.190 nan 0.000 0.487 189 R N 3.945 124.393 120.500 -0.086 0.000 2.807 189 R HA 0.562 4.936 4.340 0.058 0.000 0.276 189 R C -0.732 175.515 176.300 -0.088 0.000 0.979 189 R CA -0.635 55.353 56.100 -0.187 0.000 0.928 189 R CB 1.753 31.934 30.300 -0.197 0.000 1.191 189 R HN 0.586 nan 8.270 nan 0.000 0.471 190 F N -0.496 119.440 119.950 -0.024 0.000 2.403 190 F HA 0.461 5.024 4.527 0.059 0.000 0.326 190 F C 0.510 176.300 175.800 -0.017 0.000 1.081 190 F CA -1.472 56.518 58.000 -0.017 0.000 1.041 190 F CB 0.413 39.403 39.000 -0.018 0.000 1.234 190 F HN 0.570 nan 8.300 nan 0.000 0.503 191 N N 1.369 120.239 118.700 0.283 0.000 2.514 191 N HA 0.358 5.133 4.740 0.058 0.000 0.277 191 N C -1.017 174.654 175.510 0.268 0.000 1.126 191 N CA -0.950 52.205 53.050 0.176 0.000 0.978 191 N CB 0.873 39.421 38.487 0.101 0.000 1.106 191 N HN 0.896 nan 8.380 nan 0.000 0.461 192 R N 2.119 122.726 120.500 0.178 0.000 2.371 192 R HA 0.474 4.849 4.340 0.058 0.000 0.312 192 R C -2.569 173.778 176.300 0.079 0.000 0.980 192 R CA -1.642 54.556 56.100 0.164 0.000 0.867 192 R CB 0.670 31.085 30.300 0.193 0.000 1.163 192 R HN 0.439 nan 8.270 nan 0.000 0.492 193 P HA 0.000 nan 4.420 nan 0.000 0.266 193 P C -0.446 176.875 177.300 0.035 0.000 1.193 193 P CA -0.114 63.008 63.100 0.038 0.000 0.770 193 P CB 0.723 32.440 31.700 0.028 0.000 0.836 194 A N 2.584 125.419 122.820 0.026 0.000 2.257 194 A HA 0.391 4.746 4.320 0.058 0.000 0.289 194 A C -0.060 177.541 177.584 0.028 0.000 1.095 194 A CA -0.710 51.342 52.037 0.025 0.000 0.836 194 A CB 0.407 19.415 19.000 0.013 0.000 1.111 194 A HN 0.381 nan 8.150 nan 0.000 0.497 195 V N 1.449 121.383 119.914 0.033 0.000 2.508 195 V HA 0.113 4.268 4.120 0.058 0.000 0.281 195 V C 0.044 176.150 176.094 0.019 0.000 1.041 195 V CA 0.118 62.437 62.300 0.032 0.000 1.016 195 V CB 0.369 32.217 31.823 0.041 0.000 0.984 195 V HN 0.875 nan 8.190 nan 0.000 0.478 196 E N 3.211 123.421 120.200 0.016 0.000 2.180 196 E HA 0.139 4.524 4.350 0.058 0.000 0.283 196 E C 0.321 176.926 176.600 0.008 0.000 1.061 196 E CA 0.007 56.413 56.400 0.010 0.000 0.861 196 E CB 0.649 30.355 29.700 0.010 0.000 1.056 196 E HN 0.578 nan 8.360 nan 0.000 0.407 197 Q N 3.770 123.572 119.800 0.004 0.000 3.047 197 Q HA -0.089 4.285 4.340 0.058 0.000 0.273 197 Q C -0.477 175.524 176.000 0.000 0.000 1.243 197 Q CA -0.146 55.657 55.803 0.000 0.000 0.929 197 Q CB -0.027 28.709 28.738 -0.003 0.000 1.721 197 Q HN 0.530 nan 8.270 nan 0.000 0.471 198 D N 0.524 120.926 120.400 0.003 0.000 2.487 198 D HA -0.036 4.639 4.640 0.058 0.000 0.243 198 D C 1.052 177.352 176.300 0.000 0.000 1.154 198 D CA 1.195 55.196 54.000 0.002 0.000 0.876 198 D CB 0.629 41.432 40.800 0.004 0.000 1.161 198 D HN 0.661 nan 8.370 nan 0.000 0.478 199 G N 5.149 113.949 108.800 -0.001 0.000 2.679 199 G HA2 -0.424 3.571 3.960 0.058 0.000 0.373 199 G HA3 -0.424 3.571 3.960 0.058 0.000 0.373 199 G C 1.001 175.899 174.900 -0.003 0.000 1.114 199 G CA 1.183 46.282 45.100 -0.002 0.000 0.898 199 G HN 0.623 nan 8.290 nan 0.000 0.648 200 E N 0.872 121.070 120.200 -0.003 0.000 2.318 200 E HA 0.501 4.886 4.350 0.058 0.000 0.193 200 E C 1.630 178.227 176.600 -0.004 0.000 0.998 200 E CA 0.986 57.384 56.400 -0.004 0.000 0.859 200 E CB -0.127 29.571 29.700 -0.004 0.000 0.812 200 E HN 0.823 nan 8.360 nan 0.000 0.492 201 A N 0.151 122.971 122.820 -0.001 0.000 2.271 201 A HA 0.545 4.899 4.320 0.058 0.000 0.288 201 A C -0.698 176.886 177.584 0.001 0.000 1.094 201 A CA -0.490 51.547 52.037 0.001 0.000 0.828 201 A CB 0.506 19.509 19.000 0.005 0.000 1.091 201 A HN 0.241 nan 8.150 nan 0.000 0.493 202 L N 1.420 122.645 121.223 0.003 0.000 2.305 202 L HA 0.463 4.838 4.340 0.058 0.000 0.284 202 L C -0.989 175.889 176.870 0.013 0.000 1.013 202 L CA -0.716 54.128 54.840 0.006 0.000 0.819 202 L CB 1.639 43.699 42.059 0.002 0.000 1.227 202 L HN 0.385 nan 8.230 nan 0.000 0.417 203 V N 2.875 122.798 119.914 0.015 0.000 2.384 203 V HA 0.816 4.971 4.120 0.058 0.000 0.287 203 V C 0.462 176.570 176.094 0.023 0.000 1.020 203 V CA -0.167 62.144 62.300 0.018 0.000 0.850 203 V CB 1.147 32.979 31.823 0.015 0.000 0.987 203 V HN 0.970 nan 8.190 nan 0.000 0.436 204 G N 3.399 112.215 108.800 0.027 0.000 2.976 204 G HA2 0.810 4.804 3.960 0.058 0.000 0.276 204 G HA3 0.810 4.804 3.960 0.058 0.000 0.276 204 G C -0.914 174.002 174.900 0.027 0.000 1.207 204 G CA 0.102 45.220 45.100 0.029 0.000 0.803 204 G HN 1.095 nan 8.290 nan 0.000 0.572 205 V N -2.439 117.489 119.914 0.024 0.000 3.130 205 V HA 0.791 4.946 4.120 0.058 0.000 0.310 205 V C -0.207 175.900 176.094 0.021 0.000 1.158 205 V CA -1.112 61.200 62.300 0.020 0.000 1.029 205 V CB 1.492 33.320 31.823 0.008 0.000 1.057 205 V HN 0.691 nan 8.190 nan 0.000 0.436 206 V N 3.176 123.105 119.914 0.025 0.000 2.450 206 V HA 0.192 4.346 4.120 0.058 0.000 0.281 206 V C 1.661 177.759 176.094 0.006 0.000 1.019 206 V CA 1.034 63.349 62.300 0.025 0.000 1.062 206 V CB 0.434 32.273 31.823 0.027 0.000 0.979 206 V HN 1.246 nan 8.190 nan 0.000 0.477 207 S N 3.683 119.388 115.700 0.009 0.000 2.456 207 S HA 0.471 4.975 4.470 0.058 0.000 0.224 207 S C 0.634 175.224 174.600 -0.015 0.000 1.035 207 S CA 0.383 58.570 58.200 -0.023 0.000 0.940 207 S CB 0.356 63.513 63.200 -0.073 0.000 0.799 207 S HN 1.246 nan 8.310 nan 0.000 0.508 208 A N 0.599 123.423 122.820 0.007 0.000 2.605 208 A HA 0.631 4.986 4.320 0.058 0.000 0.294 208 A C -1.300 176.151 177.584 -0.222 0.000 1.062 208 A CA -0.815 51.164 52.037 -0.097 0.000 0.682 208 A CB 0.724 19.669 19.000 -0.091 0.000 1.278 208 A HN 0.207 nan 8.150 nan 0.000 0.410 209 I N 1.884 122.247 120.570 -0.346 0.000 2.342 209 I HA 0.221 4.426 4.170 0.058 0.000 0.291 209 I C -0.158 175.451 176.117 -0.847 0.000 1.010 209 I CA -0.144 60.856 61.300 -0.501 0.000 1.308 209 I CB 1.128 38.900 38.000 -0.380 0.000 1.400 209 I HN 0.737 nan 8.210 nan 0.000 0.488 210 D N 6.755 126.654 120.400 -0.834 0.000 2.435 210 D HA 0.068 4.742 4.640 0.058 0.000 0.230 210 D C 0.127 176.146 176.300 -0.468 0.000 1.215 210 D CA -0.080 53.384 54.000 -0.893 0.000 0.947 210 D CB 0.139 40.371 40.800 -0.946 0.000 1.048 210 D HN 0.246 nan 8.370 nan 0.000 0.512 211 H N 3.872 122.794 119.070 -0.247 0.000 2.707 211 H HA 0.172 4.762 4.556 0.057 0.000 0.359 211 H C -1.378 173.709 175.328 -0.402 0.000 1.113 211 H CA -1.573 54.364 56.048 -0.186 0.000 1.422 211 H CB 0.780 30.467 29.762 -0.124 0.000 1.443 211 H HN 0.446 nan 8.280 nan 0.000 0.591 212 P HA 0.062 nan 4.420 nan 0.000 0.261 212 P C 0.417 177.591 177.300 -0.210 0.000 1.352 212 P CA 0.228 63.146 63.100 -0.303 0.000 0.891 212 P CB 0.064 31.519 31.700 -0.409 0.000 1.383 213 F N 0.336 120.326 119.950 0.067 0.000 2.569 213 F HA 0.321 4.882 4.527 0.057 0.000 0.295 213 F C 1.982 177.645 175.800 -0.228 0.000 1.115 213 F CA 0.772 58.741 58.000 -0.051 0.000 1.450 213 F CB -1.071 37.846 39.000 -0.138 0.000 1.107 213 F HN 0.094 nan 8.300 nan 0.000 0.563 214 G N 0.547 109.114 108.800 -0.387 0.000 2.136 214 G HA2 -0.282 3.713 3.960 0.058 0.000 0.242 214 G HA3 -0.282 3.713 3.960 0.058 0.000 0.242 214 G C 0.032 174.679 174.900 -0.421 0.000 0.989 214 G CA -0.163 44.335 45.100 -1.004 0.000 0.682 214 G HN 0.287 nan 8.290 nan 0.000 0.522 215 N N -0.454 118.140 118.700 -0.177 0.000 2.482 215 N HA 0.395 5.170 4.740 0.058 0.000 0.260 215 N C 0.235 175.679 175.510 -0.110 0.000 1.236 215 N CA 0.037 53.083 53.050 -0.007 0.000 0.938 215 N CB 1.508 40.154 38.487 0.266 0.000 1.128 215 N HN 0.119 nan 8.380 nan 0.000 0.448 216 V N 2.135 122.065 119.914 0.028 0.000 2.347 216 V HA 0.241 4.395 4.120 0.058 0.000 0.280 216 V C -0.599 175.621 176.094 0.211 0.000 1.021 216 V CA -0.769 61.539 62.300 0.013 0.000 0.847 216 V CB 0.338 32.152 31.823 -0.015 0.000 0.990 216 V HN 0.500 nan 8.190 nan 0.000 0.444 217 W N 3.288 124.548 121.300 -0.066 0.000 2.417 217 W HA 0.644 5.338 4.660 0.057 0.000 0.317 217 W C 0.690 177.152 176.519 -0.096 0.000 1.121 217 W CA -0.948 56.347 57.345 -0.082 0.000 1.208 217 W CB 1.526 30.942 29.460 -0.072 0.000 1.253 217 W HN 0.645 nan 8.180 nan 0.000 0.533 218 T N -0.644 113.973 114.554 0.105 0.000 2.948 218 T HA 0.245 4.629 4.350 0.058 0.000 0.285 218 T C 0.746 175.434 174.700 -0.020 0.000 1.019 218 T CA -0.752 61.373 62.100 0.040 0.000 1.013 218 T CB 1.336 70.226 68.868 0.037 0.000 1.117 218 T HN 0.360 nan 8.240 nan 0.000 0.533 219 N N 0.225 118.916 118.700 -0.015 0.000 2.383 219 N HA 0.060 4.835 4.740 0.058 0.000 0.192 219 N C 0.076 175.747 175.510 0.268 0.000 1.141 219 N CA -0.221 52.813 53.050 -0.026 0.000 0.851 219 N CB -0.575 37.897 38.487 -0.026 0.000 0.976 219 N HN 0.724 nan 8.380 nan 0.000 0.465 220 I N 1.769 122.478 120.570 0.232 0.000 2.329 220 I HA 0.032 4.237 4.170 0.058 0.000 0.295 220 I C 0.375 176.605 176.117 0.189 0.000 1.109 220 I CA -0.403 61.004 61.300 0.178 0.000 1.297 220 I CB -0.355 37.685 38.000 0.066 0.000 1.433 220 I HN 0.143 nan 8.210 nan 0.000 0.509 221 H N 6.070 125.135 119.070 -0.008 0.000 2.505 221 H HA 0.197 4.788 4.556 0.058 0.000 0.355 221 H C 1.531 176.690 175.328 -0.282 0.000 1.179 221 H CA -0.448 55.364 56.048 -0.394 0.000 1.343 221 H CB 0.975 30.402 29.762 -0.559 0.000 1.501 221 H HN 0.529 nan 8.280 nan 0.000 0.569 222 R N 1.207 121.216 120.500 -0.818 0.000 2.117 222 R HA -0.179 4.196 4.340 0.058 0.000 0.243 222 R C 1.408 177.586 176.300 -0.203 0.000 1.143 222 R CA 2.007 57.822 56.100 -0.475 0.000 0.968 222 R CB -1.147 28.828 30.300 -0.540 0.000 0.863 222 R HN 0.760 nan 8.270 nan 0.000 0.444 223 T N -0.882 113.690 114.554 0.031 0.000 2.788 223 T HA -0.154 4.231 4.350 0.058 0.000 0.268 223 T C 1.476 176.172 174.700 -0.006 0.000 1.044 223 T CA 1.505 63.633 62.100 0.047 0.000 1.139 223 T CB -0.359 68.558 68.868 0.081 0.000 0.867 223 T HN 0.254 nan 8.240 nan 0.000 0.454 224 D N 1.517 121.922 120.400 0.008 0.000 2.097 224 D HA -0.023 4.651 4.640 0.058 0.000 0.195 224 D C 2.237 178.514 176.300 -0.039 0.000 0.989 224 D CA 1.034 55.028 54.000 -0.010 0.000 0.827 224 D CB -0.262 40.546 40.800 0.014 0.000 0.966 224 D HN 0.386 nan 8.370 nan 0.000 0.456 225 L N 0.841 122.020 121.223 -0.073 0.000 2.046 225 L HA -0.111 4.263 4.340 0.058 0.000 0.208 225 L C 0.876 177.694 176.870 -0.086 0.000 1.077 225 L CA 0.946 55.731 54.840 -0.092 0.000 0.747 225 L CB -0.401 41.572 42.059 -0.143 0.000 0.896 225 L HN -0.029 nan 8.230 nan 0.000 0.432 226 E N 0.740 120.886 120.200 -0.091 0.000 2.384 226 E HA 0.016 4.401 4.350 0.058 0.000 0.266 226 E C 0.262 176.831 176.600 -0.052 0.000 1.012 226 E CA -0.205 56.149 56.400 -0.076 0.000 0.901 226 E CB 0.596 30.249 29.700 -0.079 0.000 0.967 226 E HN 0.063 nan 8.360 nan 0.000 0.435 227 K N 0.162 120.536 120.400 -0.045 0.000 3.612 227 K HA -0.196 4.158 4.320 0.058 0.000 0.260 227 K C 0.612 177.194 176.600 -0.030 0.000 1.072 227 K CA 1.320 57.587 56.287 -0.034 0.000 1.056 227 K CB -1.616 30.865 32.500 -0.032 0.000 1.294 227 K HN 0.593 nan 8.250 nan 0.000 0.532 228 A N 0.354 123.153 122.820 -0.035 0.000 2.348 228 A HA 0.526 4.881 4.320 0.058 0.000 0.224 228 A C 1.277 178.841 177.584 -0.033 0.000 1.227 228 A CA 1.514 53.533 52.037 -0.030 0.000 0.885 228 A CB 0.377 19.359 19.000 -0.029 0.000 0.933 228 A HN 0.947 nan 8.150 nan 0.000 0.506 229 G N -0.229 108.547 108.800 -0.041 0.000 2.176 229 G HA2 -0.216 3.778 3.960 0.058 0.000 0.252 229 G HA3 -0.216 3.778 3.960 0.058 0.000 0.252 229 G C -0.015 174.855 174.900 -0.050 0.000 1.024 229 G CA 0.371 45.446 45.100 -0.042 0.000 0.755 229 G HN 0.474 nan 8.290 nan 0.000 0.507 230 I N 1.110 121.640 120.570 -0.066 0.000 2.315 230 I HA 0.594 4.799 4.170 0.058 0.000 0.291 230 I C 0.991 177.035 176.117 -0.122 0.000 1.006 230 I CA 0.134 61.388 61.300 -0.077 0.000 1.265 230 I CB 1.329 39.285 38.000 -0.072 0.000 1.387 230 I HN 0.210 nan 8.210 nan 0.000 0.475 231 G N 4.454 113.186 108.800 -0.114 0.000 2.798 231 G HA2 0.481 4.475 3.960 0.058 0.000 0.286 231 G HA3 0.481 4.475 3.960 0.058 0.000 0.286 231 G C -1.304 173.528 174.900 -0.113 0.000 1.389 231 G CA -0.590 44.401 45.100 -0.183 0.000 0.894 231 G HN 0.252 nan 8.290 nan 0.000 0.488 232 Y N 0.176 120.452 120.300 -0.040 0.000 2.904 232 Y HA 0.261 4.846 4.550 0.058 0.000 0.336 232 Y C 1.790 177.676 175.900 -0.023 0.000 1.263 232 Y CA 1.777 59.858 58.100 -0.032 0.000 1.547 232 Y CB 0.592 39.031 38.460 -0.035 0.000 1.272 232 Y HN 1.289 nan 8.280 nan 0.000 0.596 233 G N 0.634 109.532 108.800 0.165 0.000 2.258 233 G HA2 -0.207 3.788 3.960 0.058 0.000 0.233 233 G HA3 -0.207 3.788 3.960 0.058 0.000 0.233 233 G C 0.336 175.268 174.900 0.053 0.000 1.006 233 G CA -0.229 44.921 45.100 0.083 0.000 0.620 233 G HN 1.142 nan 8.290 nan 0.000 0.511 234 A N 1.068 123.914 122.820 0.043 0.000 2.491 234 A HA 0.603 4.958 4.320 0.058 0.000 0.261 234 A C 0.817 178.416 177.584 0.026 0.000 1.101 234 A CA 0.181 52.231 52.037 0.021 0.000 0.772 234 A CB 0.032 19.031 19.000 -0.001 0.000 1.043 234 A HN 0.501 nan 8.150 nan 0.000 0.501 235 R N 2.217 122.731 120.500 0.024 0.000 2.399 235 R HA 0.281 4.656 4.340 0.058 0.000 0.324 235 R C -0.652 175.663 176.300 0.025 0.000 1.030 235 R CA 0.294 56.410 56.100 0.027 0.000 0.984 235 R CB 0.058 30.372 30.300 0.024 0.000 0.961 235 R HN 0.662 nan 8.270 nan 0.000 0.433 236 L N 2.814 124.057 121.223 0.032 0.000 2.334 236 L HA 0.530 4.904 4.340 0.058 0.000 0.272 236 L C 0.340 177.236 176.870 0.044 0.000 1.020 236 L CA -0.937 53.922 54.840 0.031 0.000 0.812 236 L CB 1.738 43.812 42.059 0.026 0.000 1.264 236 L HN 0.454 nan 8.230 nan 0.000 0.439 237 R N 2.479 123.003 120.500 0.040 0.000 2.288 237 R HA 0.429 4.804 4.340 0.058 0.000 0.326 237 R C -1.517 174.822 176.300 0.064 0.000 0.959 237 R CA -0.745 55.387 56.100 0.053 0.000 0.834 237 R CB 1.127 31.446 30.300 0.032 0.000 1.157 237 R HN 0.402 nan 8.270 nan 0.000 0.470 238 L N 4.624 125.911 121.223 0.107 0.000 2.264 238 L HA 0.381 4.756 4.340 0.058 0.000 0.287 238 L C -0.991 175.987 176.870 0.179 0.000 1.039 238 L CA 0.162 55.075 54.840 0.121 0.000 0.829 238 L CB 1.671 43.795 42.059 0.109 0.000 1.211 238 L HN 0.545 nan 8.230 nan 0.000 0.427 239 T N 6.599 121.220 114.554 0.111 0.000 2.728 239 T HA 0.495 4.880 4.350 0.058 0.000 0.296 239 T C 0.120 174.887 174.700 0.112 0.000 0.940 239 T CA -0.226 61.927 62.100 0.087 0.000 1.013 239 T CB 0.306 69.193 68.868 0.031 0.000 0.912 239 T HN 0.416 nan 8.240 nan 0.000 0.484 240 L N 2.689 124.009 121.223 0.163 0.000 2.334 240 L HA 0.401 4.776 4.340 0.058 0.000 0.275 240 L C 1.011 177.934 176.870 0.088 0.000 1.036 240 L CA -0.634 54.299 54.840 0.155 0.000 0.807 240 L CB 0.819 43.037 42.059 0.265 0.000 1.231 240 L HN 0.623 nan 8.230 nan 0.000 0.438 241 D N 1.548 121.992 120.400 0.073 0.000 3.018 241 D HA -0.225 4.450 4.640 0.058 0.000 0.224 241 D C 1.112 177.428 176.300 0.027 0.000 1.185 241 D CA 1.554 55.584 54.000 0.051 0.000 0.858 241 D CB -0.615 40.222 40.800 0.062 0.000 1.112 241 D HN 1.048 nan 8.370 nan 0.000 0.415 242 G N -1.929 106.884 108.800 0.022 0.000 2.267 242 G HA2 -0.343 3.651 3.960 0.058 0.000 0.257 242 G HA3 -0.343 3.651 3.960 0.058 0.000 0.257 242 G C 0.986 175.878 174.900 -0.013 0.000 0.998 242 G CA 1.173 46.277 45.100 0.006 0.000 0.620 242 G HN 1.445 nan 8.290 nan 0.000 0.529 243 V N -2.428 117.470 119.914 -0.026 0.000 3.382 243 V HA 0.644 4.798 4.120 0.058 0.000 0.296 243 V C 0.621 176.646 176.094 -0.115 0.000 1.529 243 V CA 0.319 62.586 62.300 -0.055 0.000 1.048 243 V CB 0.340 32.137 31.823 -0.042 0.000 0.878 243 V HN 0.309 nan 8.190 nan 0.000 0.442 244 L N 3.996 125.132 121.223 -0.144 0.000 2.426 244 L HA 0.500 4.875 4.340 0.058 0.000 0.255 244 L C -2.407 174.234 176.870 -0.381 0.000 1.080 244 L CA -1.449 53.180 54.840 -0.352 0.000 0.960 244 L CB 1.480 43.303 42.059 -0.392 0.000 1.326 244 L HN 0.037 nan 8.230 nan 0.000 0.441 245 P HA 0.047 nan 4.420 nan 0.000 0.249 245 P C -0.330 176.868 177.300 -0.171 0.000 1.737 245 P CA -0.182 62.823 63.100 -0.159 0.000 1.128 245 P CB -0.307 31.331 31.700 -0.104 0.000 1.942 246 F N 1.383 121.331 119.950 -0.003 0.000 2.529 246 F HA 0.110 4.672 4.527 0.058 0.000 0.365 246 F C 1.366 177.171 175.800 0.010 0.000 1.102 246 F CA 0.602 58.604 58.000 0.004 0.000 1.271 246 F CB 0.468 39.477 39.000 0.014 0.000 1.120 246 F HN 0.201 nan 8.300 nan 0.000 0.579 247 E N 1.983 122.300 120.200 0.195 0.000 2.218 247 E HA 0.760 5.145 4.350 0.058 0.000 0.263 247 E C -1.062 175.606 176.600 0.114 0.000 0.879 247 E CA -0.843 55.628 56.400 0.118 0.000 0.762 247 E CB 1.959 31.698 29.700 0.065 0.000 1.166 247 E HN 0.669 nan 8.360 nan 0.000 0.415 248 A N 3.633 126.509 122.820 0.094 0.000 2.608 248 A HA 0.624 4.979 4.320 0.058 0.000 0.292 248 A C -2.859 174.765 177.584 0.066 0.000 1.066 248 A CA -1.374 50.711 52.037 0.080 0.000 0.676 248 A CB 1.357 20.412 19.000 0.092 0.000 1.277 248 A HN 0.361 nan 8.150 nan 0.000 0.413 249 P HA 0.356 nan 4.420 nan 0.000 0.275 249 P C -0.432 176.914 177.300 0.077 0.000 1.228 249 P CA -0.240 62.895 63.100 0.058 0.000 0.786 249 P CB 0.640 32.370 31.700 0.051 0.000 0.927 250 L N 3.469 124.743 121.223 0.084 0.000 2.500 250 L HA 0.248 4.623 4.340 0.058 0.000 0.272 250 L C 0.238 177.245 176.870 0.229 0.000 1.149 250 L CA 0.962 55.878 54.840 0.127 0.000 0.897 250 L CB -0.496 41.604 42.059 0.069 0.000 1.178 250 L HN 0.532 nan 8.230 nan 0.000 0.473 251 T N 2.094 116.772 114.554 0.208 0.000 2.924 251 T HA 0.570 4.955 4.350 0.058 0.000 0.291 251 T C -2.116 172.577 174.700 -0.013 0.000 1.045 251 T CA -1.827 60.315 62.100 0.071 0.000 1.015 251 T CB 1.644 70.504 68.868 -0.014 0.000 1.103 251 T HN 0.339 nan 8.240 nan 0.000 0.496 252 P HA 0.082 nan 4.420 nan 0.000 0.218 252 P C 0.539 177.677 177.300 -0.268 0.000 1.148 252 P CA 1.040 63.840 63.100 -0.500 0.000 0.822 252 P CB 0.183 31.505 31.700 -0.630 0.000 0.784 253 T N -4.001 110.362 114.554 -0.319 0.000 2.762 253 T HA 0.342 4.726 4.350 0.058 0.000 0.301 253 T C 0.072 174.480 174.700 -0.487 0.000 1.299 253 T CA -0.628 61.151 62.100 -0.535 0.000 1.005 253 T CB 0.025 68.676 68.868 -0.362 0.000 1.377 253 T HN -0.333 nan 8.240 nan 0.000 0.504 254 F N 1.341 121.096 119.950 -0.325 0.000 2.126 254 F HA 0.059 4.620 4.527 0.057 0.000 0.299 254 F C 2.765 178.483 175.800 -0.137 0.000 1.096 254 F CA 1.438 59.283 58.000 -0.257 0.000 1.255 254 F CB -0.981 37.853 39.000 -0.277 0.000 0.997 254 F HN 0.638 nan 8.300 nan 0.000 0.479 255 A N -0.127 122.726 122.820 0.055 0.000 2.067 255 A HA -0.146 4.208 4.320 0.058 0.000 0.219 255 A C 1.770 179.352 177.584 -0.002 0.000 1.158 255 A CA 1.582 53.633 52.037 0.024 0.000 0.661 255 A CB -0.777 18.227 19.000 0.006 0.000 0.801 255 A HN 0.288 nan 8.150 nan 0.000 0.452 256 D N 0.379 120.760 120.400 -0.031 0.000 2.311 256 D HA -0.068 4.606 4.640 0.058 0.000 0.212 256 D C 1.856 178.154 176.300 -0.002 0.000 0.972 256 D CA 1.201 55.182 54.000 -0.032 0.000 0.887 256 D CB -0.208 40.554 40.800 -0.063 0.000 0.915 256 D HN 0.500 nan 8.370 nan 0.000 0.497 257 A N -0.126 122.704 122.820 0.018 0.000 2.167 257 A HA 0.385 4.739 4.320 0.058 0.000 0.214 257 A C 1.634 179.237 177.584 0.032 0.000 1.151 257 A CA 1.382 53.441 52.037 0.036 0.000 0.735 257 A CB -0.127 18.908 19.000 0.059 0.000 0.802 257 A HN 0.328 nan 8.150 nan 0.000 0.467 258 G N -0.413 108.400 108.800 0.022 0.000 2.669 258 G HA2 -0.236 3.758 3.960 0.058 0.000 0.250 258 G HA3 -0.236 3.758 3.960 0.058 0.000 0.250 258 G C -0.170 174.743 174.900 0.021 0.000 1.247 258 G CA -0.058 45.053 45.100 0.019 0.000 0.958 258 G HN 0.555 nan 8.290 nan 0.000 0.559 259 E N 0.737 120.952 120.200 0.024 0.000 2.481 259 E HA 0.283 4.667 4.350 0.058 0.000 0.263 259 E C 0.705 177.322 176.600 0.027 0.000 0.992 259 E CA 0.111 56.526 56.400 0.024 0.000 0.938 259 E CB 0.585 30.301 29.700 0.028 0.000 0.933 259 E HN 0.431 nan 8.360 nan 0.000 0.453 260 I N 2.106 122.689 120.570 0.021 0.000 2.752 260 I HA -0.130 4.074 4.170 0.058 0.000 0.289 260 I C 1.551 177.687 176.117 0.031 0.000 1.197 260 I CA 1.390 62.701 61.300 0.019 0.000 1.432 260 I CB 0.075 38.081 38.000 0.011 0.000 1.359 260 I HN 0.935 nan 8.210 nan 0.000 0.571 261 G N 4.052 112.873 108.800 0.034 0.000 2.217 261 G HA2 -0.255 3.740 3.960 0.058 0.000 0.246 261 G HA3 -0.255 3.740 3.960 0.058 0.000 0.246 261 G C 0.282 175.225 174.900 0.070 0.000 0.990 261 G CA -0.392 44.742 45.100 0.055 0.000 0.627 261 G HN 0.569 nan 8.290 nan 0.000 0.522 262 N N 0.993 119.730 118.700 0.062 0.000 2.508 262 N HA 0.392 5.167 4.740 0.058 0.000 0.264 262 N C 0.762 176.320 175.510 0.080 0.000 1.216 262 N CA -0.317 52.776 53.050 0.071 0.000 0.943 262 N CB 0.437 38.959 38.487 0.059 0.000 1.113 262 N HN 0.184 nan 8.380 nan 0.000 0.447 263 I N 1.284 121.909 120.570 0.091 0.000 2.556 263 I HA 0.129 4.333 4.170 0.058 0.000 0.284 263 I C 0.571 176.744 176.117 0.092 0.000 1.114 263 I CA -0.312 61.036 61.300 0.081 0.000 1.418 263 I CB -0.242 37.818 38.000 0.100 0.000 1.394 263 I HN 0.415 nan 8.210 nan 0.000 0.552 264 A N 8.115 131.007 122.820 0.121 0.000 2.342 264 A HA 0.782 5.136 4.320 0.058 0.000 0.323 264 A C -0.490 177.235 177.584 0.235 0.000 1.125 264 A CA -0.569 51.567 52.037 0.165 0.000 0.785 264 A CB 1.033 20.130 19.000 0.162 0.000 1.221 264 A HN 0.614 nan 8.150 nan 0.000 0.463 265 I N 3.006 123.689 120.570 0.187 0.000 2.378 265 I HA 0.559 4.764 4.170 0.058 0.000 0.291 265 I C -0.530 175.702 176.117 0.192 0.000 0.992 265 I CA -0.521 60.858 61.300 0.131 0.000 1.154 265 I CB 1.201 39.232 38.000 0.052 0.000 1.315 265 I HN 0.857 nan 8.210 nan 0.000 0.448 266 Y N 4.183 124.471 120.300 -0.021 0.000 2.744 266 Y HA 0.711 5.295 4.550 0.057 0.000 0.330 266 Y C -1.765 174.106 175.900 -0.047 0.000 1.263 266 Y CA -1.468 56.616 58.100 -0.028 0.000 1.065 266 Y CB 1.101 39.469 38.460 -0.153 0.000 1.306 266 Y HN 0.204 nan 8.280 nan 0.000 0.459 267 L N 3.553 124.825 121.223 0.081 0.000 2.272 267 L HA 0.369 4.744 4.340 0.058 0.000 0.289 267 L C -0.404 176.486 176.870 0.034 0.000 1.032 267 L CA -0.807 53.978 54.840 -0.091 0.000 0.810 267 L CB 1.000 42.992 42.059 -0.110 0.000 1.205 267 L HN 0.794 nan 8.230 nan 0.000 0.422 268 N N 0.952 119.564 118.700 -0.146 0.000 2.317 268 N HA -0.035 4.740 4.740 0.058 0.000 0.245 268 N C 0.921 176.387 175.510 -0.072 0.000 1.294 268 N CA -0.031 52.999 53.050 -0.034 0.000 0.924 268 N CB 0.499 38.761 38.487 -0.375 0.000 1.186 268 N HN 0.519 nan 8.380 nan 0.000 0.495 269 S N -1.459 114.233 115.700 -0.013 0.000 2.603 269 S HA 0.034 4.539 4.470 0.058 0.000 0.229 269 S C 0.846 175.453 174.600 0.012 0.000 0.972 269 S CA -0.065 58.155 58.200 0.034 0.000 0.935 269 S CB -0.214 63.055 63.200 0.116 0.000 0.769 269 S HN 0.502 nan 8.310 nan 0.000 0.536 270 R N 0.591 121.034 120.500 -0.094 0.000 2.334 270 R HA 0.359 4.733 4.340 0.058 0.000 0.216 270 R C 1.620 177.895 176.300 -0.042 0.000 0.905 270 R CA 0.344 56.441 56.100 -0.006 0.000 1.064 270 R CB -1.023 29.267 30.300 -0.017 0.000 1.046 270 R HN 0.603 nan 8.270 nan 0.000 0.508 271 G N 0.279 108.960 108.800 -0.199 0.000 2.141 271 G HA2 -0.282 3.713 3.960 0.058 0.000 0.231 271 G HA3 -0.282 3.713 3.960 0.058 0.000 0.231 271 G C -0.467 173.984 174.900 -0.748 0.000 0.984 271 G CA -0.224 44.587 45.100 -0.482 0.000 0.660 271 G HN 0.291 nan 8.290 nan 0.000 0.525 272 Y N -0.958 119.104 120.300 -0.396 0.000 2.420 272 Y HA 0.651 5.235 4.550 0.057 0.000 0.334 272 Y C 0.616 176.294 175.900 -0.370 0.000 1.094 272 Y CA -1.181 56.708 58.100 -0.351 0.000 1.126 272 Y CB 1.525 39.816 38.460 -0.283 0.000 1.217 272 Y HN 0.198 nan 8.280 nan 0.000 0.462 273 L N 2.602 123.752 121.223 -0.121 0.000 2.513 273 L HA 0.256 4.630 4.340 0.058 0.000 0.272 273 L C -0.382 176.353 176.870 -0.224 0.000 1.187 273 L CA 0.969 55.696 54.840 -0.188 0.000 0.895 273 L CB -0.222 41.771 42.059 -0.110 0.000 1.147 273 L HN 0.620 nan 8.230 nan 0.000 0.483 274 S N 5.081 120.514 115.700 -0.444 0.000 2.661 274 S HA 0.721 5.225 4.470 0.058 0.000 0.285 274 S C -1.086 173.238 174.600 -0.459 0.000 1.138 274 S CA -0.600 57.324 58.200 -0.460 0.000 0.855 274 S CB 1.801 64.566 63.200 -0.726 0.000 1.136 274 S HN 0.687 nan 8.310 nan 0.000 0.484 275 I N 0.674 121.150 120.570 -0.157 0.000 2.686 275 I HA 0.837 5.042 4.170 0.058 0.000 0.295 275 I C -1.167 175.044 176.117 0.157 0.000 1.114 275 I CA -0.380 60.902 61.300 -0.030 0.000 1.038 275 I CB 1.627 39.514 38.000 -0.188 0.000 1.238 275 I HN 0.878 nan 8.210 nan 0.000 0.420 276 A N 6.389 129.356 122.820 0.246 0.000 2.581 276 A HA 0.748 5.103 4.320 0.058 0.000 0.290 276 A C -1.468 176.192 177.584 0.128 0.000 1.119 276 A CA -0.815 51.370 52.037 0.247 0.000 0.670 276 A CB 1.712 21.029 19.000 0.529 0.000 1.280 276 A HN 0.668 nan 8.150 nan 0.000 0.425 277 R N 0.487 121.031 120.500 0.073 0.000 2.604 277 R HA 0.355 4.730 4.340 0.058 0.000 0.287 277 R C -0.764 175.553 176.300 0.028 0.000 0.970 277 R CA -0.929 55.207 56.100 0.060 0.000 0.946 277 R CB 1.203 31.538 30.300 0.057 0.000 1.127 277 R HN 0.733 nan 8.270 nan 0.000 0.473 278 N N 1.313 120.039 118.700 0.043 0.000 2.416 278 N HA 0.033 4.807 4.740 0.058 0.000 0.265 278 N C -0.089 175.395 175.510 -0.044 0.000 1.195 278 N CA 0.756 53.815 53.050 0.016 0.000 0.943 278 N CB 0.477 38.991 38.487 0.045 0.000 1.115 278 N HN 0.753 nan 8.380 nan 0.000 0.481 279 A N 1.832 124.568 122.820 -0.140 0.000 2.745 279 A HA 0.069 4.424 4.320 0.058 0.000 0.296 279 A C 0.222 177.770 177.584 -0.060 0.000 1.500 279 A CA 1.267 53.228 52.037 -0.127 0.000 0.766 279 A CB -1.962 16.991 19.000 -0.079 0.000 1.030 279 A HN 1.210 nan 8.150 nan 0.000 0.489 280 A N -1.130 121.658 122.820 -0.054 0.000 2.602 280 A HA 0.872 5.226 4.320 0.058 0.000 0.290 280 A C -0.019 177.559 177.584 -0.009 0.000 1.114 280 A CA 0.452 52.486 52.037 -0.006 0.000 0.683 280 A CB 0.546 19.559 19.000 0.022 0.000 1.281 280 A HN 1.727 nan 8.150 nan 0.000 0.416 281 S N -0.367 115.342 115.700 0.014 0.000 2.480 281 S HA 0.438 4.943 4.470 0.058 0.000 0.286 281 S C 0.613 175.200 174.600 -0.022 0.000 1.180 281 S CA -0.465 57.717 58.200 -0.031 0.000 1.075 281 S CB 0.751 63.963 63.200 0.021 0.000 0.996 281 S HN 1.230 nan 8.310 nan 0.000 0.487 282 L N 6.130 127.321 121.223 -0.054 0.000 2.145 282 L HA 0.423 4.797 4.340 0.058 0.000 0.201 282 L C 2.248 179.160 176.870 0.070 0.000 1.075 282 L CA 2.138 57.010 54.840 0.053 0.000 0.773 282 L CB -1.221 40.832 42.059 -0.009 0.000 0.936 282 L HN 0.792 nan 8.230 nan 0.000 0.451 283 A N -1.479 121.255 122.820 -0.144 0.000 1.930 283 A HA -0.119 4.236 4.320 0.058 0.000 0.215 283 A C 2.031 179.582 177.584 -0.056 0.000 1.176 283 A CA 1.226 53.193 52.037 -0.116 0.000 0.632 283 A CB -0.784 18.050 19.000 -0.276 0.000 0.819 283 A HN 0.498 nan 8.150 nan 0.000 0.445 284 Y N 0.137 120.386 120.300 -0.084 0.000 2.184 284 Y HA -0.015 4.570 4.550 0.057 0.000 0.290 284 Y C -0.187 175.529 175.900 -0.305 0.000 1.129 284 Y CA 1.049 59.023 58.100 -0.210 0.000 1.144 284 Y CB -2.035 36.327 38.460 -0.164 0.000 0.995 284 Y HN 0.277 nan 8.280 nan 0.000 0.513 285 P HA -0.144 nan 4.420 nan 0.000 0.217 285 P C 0.565 177.630 177.300 -0.392 0.000 1.150 285 P CA 1.751 64.605 63.100 -0.410 0.000 0.832 285 P CB -0.177 31.043 31.700 -0.800 0.000 0.787 286 Y N -3.017 117.406 120.300 0.205 0.000 2.485 286 Y HA 0.202 4.787 4.550 0.057 0.000 0.260 286 Y C 0.531 176.614 175.900 0.304 0.000 1.173 286 Y CA -0.524 57.716 58.100 0.233 0.000 1.252 286 Y CB -1.350 37.212 38.460 0.169 0.000 1.123 286 Y HN 0.112 nan 8.280 nan 0.000 0.524 287 H N -0.015 119.142 119.070 0.144 0.000 2.692 287 H HA -0.162 4.428 4.556 0.058 0.000 0.316 287 H C -0.155 175.256 175.328 0.137 0.000 1.176 287 H CA 0.263 56.391 56.048 0.132 0.000 1.142 287 H CB -1.562 28.258 29.762 0.097 0.000 1.475 287 H HN 0.299 nan 8.280 nan 0.000 0.423 288 L N 0.751 122.099 121.223 0.207 0.000 2.452 288 L HA 0.256 4.630 4.340 0.058 0.000 0.267 288 L C 0.852 177.783 176.870 0.102 0.000 1.188 288 L CA 0.478 55.410 54.840 0.153 0.000 0.821 288 L CB 0.599 42.740 42.059 0.137 0.000 1.102 288 L HN 0.056 nan 8.230 nan 0.000 0.470 289 K N 1.443 121.893 120.400 0.083 0.000 2.477 289 K HA 0.258 4.612 4.320 0.058 0.000 0.255 289 K C -0.902 175.718 176.600 0.032 0.000 0.952 289 K CA -0.871 55.453 56.287 0.061 0.000 0.826 289 K CB 2.171 34.716 32.500 0.075 0.000 1.331 289 K HN 0.559 nan 8.250 nan 0.000 0.437 290 E N -0.043 120.164 120.200 0.012 0.000 2.502 290 E HA 0.081 4.465 4.350 0.058 0.000 0.261 290 E C 0.620 177.224 176.600 0.007 0.000 0.974 290 E CA 1.502 57.900 56.400 -0.003 0.000 0.936 290 E CB 0.091 29.780 29.700 -0.019 0.000 0.926 290 E HN 0.739 nan 8.360 nan 0.000 0.459 291 G N 3.567 112.370 108.800 0.004 0.000 2.195 291 G HA2 -0.285 3.709 3.960 0.058 0.000 0.246 291 G HA3 -0.285 3.709 3.960 0.058 0.000 0.246 291 G C 0.302 175.213 174.900 0.019 0.000 0.984 291 G CA 0.237 45.341 45.100 0.006 0.000 0.633 291 G HN 0.519 nan 8.290 nan 0.000 0.525 292 M N 2.257 121.874 119.600 0.030 0.000 2.243 292 M HA 0.403 4.918 4.480 0.058 0.000 0.341 292 M C 1.379 177.702 176.300 0.038 0.000 1.130 292 M CA 0.348 55.672 55.300 0.039 0.000 1.162 292 M CB 0.835 33.468 32.600 0.057 0.000 1.497 292 M HN 0.531 nan 8.290 nan 0.000 0.456 293 S N 1.542 117.265 115.700 0.037 0.000 2.568 293 S HA 0.512 5.017 4.470 0.058 0.000 0.282 293 S C -0.281 174.347 174.600 0.046 0.000 1.338 293 S CA -0.862 57.359 58.200 0.035 0.000 1.045 293 S CB 0.611 63.828 63.200 0.030 0.000 0.873 293 S HN 0.774 nan 8.310 nan 0.000 0.516 294 A N 2.762 125.607 122.820 0.042 0.000 2.385 294 A HA 0.690 5.044 4.320 0.058 0.000 0.290 294 A C -0.227 177.382 177.584 0.040 0.000 1.094 294 A CA -0.838 51.229 52.037 0.049 0.000 0.729 294 A CB 1.093 20.121 19.000 0.046 0.000 1.194 294 A HN 0.890 nan 8.150 nan 0.000 0.442 295 R N 2.531 123.057 120.500 0.044 0.000 2.561 295 R HA 0.718 5.093 4.340 0.058 0.000 0.297 295 R C -1.997 174.323 176.300 0.034 0.000 0.969 295 R CA -0.321 55.798 56.100 0.032 0.000 0.879 295 R CB 1.967 32.283 30.300 0.026 0.000 1.178 295 R HN 0.597 nan 8.270 nan 0.000 0.445 296 V N 3.769 123.696 119.914 0.022 0.000 2.914 296 V HA 0.644 4.798 4.120 0.058 0.000 0.314 296 V C -1.476 174.623 176.094 0.009 0.000 1.084 296 V CA -0.248 62.063 62.300 0.017 0.000 0.963 296 V CB 2.146 33.972 31.823 0.005 0.000 1.025 296 V HN 1.026 nan 8.190 nan 0.000 0.432 297 E N 4.045 124.250 120.200 0.009 0.000 2.389 297 E HA 0.699 5.084 4.350 0.058 0.000 0.281 297 E C -1.225 175.378 176.600 0.005 0.000 1.072 297 E CA -0.771 55.631 56.400 0.004 0.000 0.845 297 E CB 1.519 31.222 29.700 0.006 0.000 1.239 297 E HN 0.917 nan 8.360 nan 0.000 0.434 298 A N 0.000 122.820 122.820 0.000 0.000 2.254 298 A HA 0.000 4.355 4.320 0.058 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 -0.004 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486