REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2c4u_1_D 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 30.298 30.300 -0.004 0.000 0.687 9 P HA 0.327 nan 4.420 nan 0.000 0.280 9 P C -0.286 176.987 177.300 -0.046 0.000 1.244 9 P CA -0.119 62.955 63.100 -0.043 0.000 0.784 9 P CB 1.167 32.835 31.700 -0.054 0.000 0.913 10 I N 2.962 123.497 120.570 -0.059 0.000 2.530 10 I HA 0.439 4.609 4.170 -0.000 0.000 0.297 10 I C 0.155 176.178 176.117 -0.157 0.000 1.011 10 I CA -1.021 60.244 61.300 -0.058 0.000 1.107 10 I CB 1.865 39.883 38.000 0.030 0.000 1.285 10 I HN 0.159 nan 8.210 nan 0.000 0.436 11 I N 4.667 125.141 120.570 -0.159 0.000 2.418 11 I HA 0.460 4.630 4.170 -0.000 0.000 0.287 11 I C 0.081 176.100 176.117 -0.163 0.000 1.008 11 I CA -0.541 60.627 61.300 -0.221 0.000 1.104 11 I CB 1.920 39.785 38.000 -0.225 0.000 1.264 11 I HN 0.596 nan 8.210 nan 0.000 0.438 12 A N 6.798 129.441 122.820 -0.294 0.000 2.289 12 A HA 0.636 4.955 4.320 -0.000 0.000 0.298 12 A C -1.089 176.581 177.584 0.143 0.000 1.208 12 A CA -0.167 51.796 52.037 -0.124 0.000 0.845 12 A CB 0.427 19.195 19.000 -0.386 0.000 1.125 12 A HN 0.516 nan 8.150 nan 0.000 0.517 13 F N 4.204 124.163 119.950 0.016 0.000 2.460 13 F HA 0.608 5.134 4.527 -0.000 0.000 0.341 13 F C -0.569 175.226 175.800 -0.008 0.000 1.130 13 F CA -1.676 56.364 58.000 0.067 0.000 0.962 13 F CB 1.813 40.895 39.000 0.136 0.000 1.171 13 F HN 0.490 nan 8.300 nan 0.000 0.436 14 M N 6.667 126.303 119.600 0.059 0.000 2.197 14 M HA 0.455 4.935 4.480 -0.000 0.000 0.301 14 M C -1.305 174.926 176.300 -0.114 0.000 0.987 14 M CA 0.028 55.228 55.300 -0.166 0.000 0.921 14 M CB 1.368 33.994 32.600 0.044 0.000 1.569 14 M HN 0.741 nan 8.290 nan 0.000 0.431 15 S N 2.780 118.363 115.700 -0.195 0.000 2.732 15 S HA 0.661 5.131 4.470 -0.000 0.000 0.293 15 S C -0.367 174.252 174.600 0.031 0.000 1.159 15 S CA -0.534 57.662 58.200 -0.006 0.000 0.847 15 S CB 1.790 64.963 63.200 -0.045 0.000 1.169 15 S HN 0.669 nan 8.310 nan 0.000 0.501 16 D N 0.010 120.434 120.400 0.040 0.000 2.463 16 D HA 0.191 4.830 4.640 -0.000 0.000 0.224 16 D C 1.076 177.352 176.300 -0.041 0.000 1.174 16 D CA -0.259 53.726 54.000 -0.025 0.000 0.829 16 D CB -0.450 40.293 40.800 -0.096 0.000 0.993 16 D HN 0.456 nan 8.370 nan 0.000 0.497 17 L N 0.114 121.340 121.223 0.005 0.000 2.418 17 L HA 0.250 4.590 4.340 -0.000 0.000 0.218 17 L C 1.244 178.078 176.870 -0.059 0.000 1.125 17 L CA 0.612 55.440 54.840 -0.020 0.000 0.835 17 L CB -0.483 41.590 42.059 0.023 0.000 0.953 17 L HN 0.346 nan 8.230 nan 0.000 0.454 18 G N -0.036 108.737 108.800 -0.045 0.000 2.746 18 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.685 18 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.685 18 G C 0.290 175.156 174.900 -0.056 0.000 1.350 18 G CA -0.202 44.867 45.100 -0.051 0.000 0.837 18 G HN 0.153 nan 8.290 nan 0.000 0.564 19 T N -3.302 111.225 114.554 -0.045 0.000 3.134 19 T HA 0.414 4.764 4.350 -0.000 0.000 0.260 19 T C 1.569 176.243 174.700 -0.043 0.000 1.027 19 T CA 1.308 63.381 62.100 -0.045 0.000 0.913 19 T CB 0.203 69.058 68.868 -0.021 0.000 1.046 19 T HN 1.791 nan 8.240 nan 0.000 0.553 20 T N -1.077 113.449 114.554 -0.046 0.000 3.129 20 T HA 0.372 4.722 4.350 -0.000 0.000 0.267 20 T C -0.066 174.613 174.700 -0.034 0.000 1.018 20 T CA -0.132 61.945 62.100 -0.039 0.000 0.903 20 T CB -0.011 68.832 68.868 -0.041 0.000 1.067 20 T HN 0.558 nan 8.240 nan 0.000 0.549 21 D N 0.147 120.526 120.400 -0.034 0.000 3.236 21 D HA 0.213 4.853 4.640 -0.000 0.000 0.325 21 D C -0.164 176.131 176.300 -0.009 0.000 1.352 21 D CA -0.337 53.649 54.000 -0.023 0.000 0.979 21 D CB -0.088 40.692 40.800 -0.032 0.000 1.410 21 D HN -0.001 nan 8.370 nan 0.000 0.588 22 D N -0.802 119.604 120.400 0.010 0.000 2.339 22 D HA 0.070 4.710 4.640 -0.000 0.000 0.217 22 D C 0.964 177.317 176.300 0.088 0.000 1.050 22 D CA 0.017 54.041 54.000 0.041 0.000 0.856 22 D CB 0.006 40.835 40.800 0.047 0.000 0.922 22 D HN 0.168 nan 8.370 nan 0.000 0.518 23 S N 0.474 116.224 115.700 0.083 0.000 2.369 23 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 23 S C 2.185 176.948 174.600 0.271 0.000 1.043 23 S CA 1.538 59.865 58.200 0.212 0.000 1.074 23 S CB -0.383 62.864 63.200 0.080 0.000 0.962 23 S HN 0.227 nan 8.310 nan 0.000 0.433 24 V N 1.983 121.957 119.914 0.100 0.000 2.343 24 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 24 V C 2.625 178.813 176.094 0.157 0.000 1.051 24 V CA 1.661 64.010 62.300 0.082 0.000 1.036 24 V CB -1.310 30.349 31.823 -0.275 0.000 0.654 24 V HN 0.559 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 -0.312 4.008 4.320 -0.000 0.000 0.219 25 A C 2.189 179.841 177.584 0.112 0.000 1.176 25 A CA 2.056 54.157 52.037 0.107 0.000 0.631 25 A CB -0.493 18.552 19.000 0.075 0.000 0.814 25 A HN 0.640 nan 8.150 nan 0.000 0.446 26 Q N -0.948 118.928 119.800 0.126 0.000 2.061 26 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 26 Q C 2.363 178.379 176.000 0.026 0.000 0.984 26 Q CA 1.816 57.675 55.803 0.094 0.000 0.846 26 Q CB -0.503 28.329 28.738 0.157 0.000 0.902 26 Q HN 0.793 nan 8.270 nan 0.000 0.421 27 C N 0.789 120.114 119.300 0.041 0.000 2.413 27 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 27 C C 2.437 177.378 174.990 -0.082 0.000 1.228 27 C CA 0.817 59.805 59.018 -0.049 0.000 1.731 27 C CB -0.780 26.998 27.740 0.064 0.000 2.042 27 C HN 0.484 nan 8.230 nan 0.000 0.468 28 K N 0.662 121.079 120.400 0.029 0.000 2.063 28 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 28 K C 2.254 178.917 176.600 0.105 0.000 1.048 28 K CA 1.745 58.051 56.287 0.033 0.000 0.928 28 K CB -0.632 31.992 32.500 0.207 0.000 0.713 28 K HN 0.612 nan 8.250 nan 0.000 0.442 29 G N 1.446 110.328 108.800 0.137 0.000 2.476 29 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 29 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 29 G C 1.464 176.402 174.900 0.064 0.000 1.164 29 G CA 0.839 46.021 45.100 0.137 0.000 0.768 29 G HN 0.129 nan 8.290 nan 0.000 0.560 30 L N -0.353 120.855 121.223 -0.025 0.000 2.093 30 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 30 L C 3.086 179.875 176.870 -0.135 0.000 1.085 30 L CA 0.731 55.523 54.840 -0.079 0.000 0.755 30 L CB -0.257 41.733 42.059 -0.114 0.000 0.904 30 L HN 0.252 nan 8.230 nan 0.000 0.435 31 M N -1.701 117.779 119.600 -0.199 0.000 2.159 31 M HA -0.224 4.256 4.480 -0.000 0.000 0.263 31 M C 2.068 178.175 176.300 -0.322 0.000 1.063 31 M CA 1.912 57.017 55.300 -0.325 0.000 1.110 31 M CB -0.323 31.999 32.600 -0.463 0.000 1.374 31 M HN 0.143 nan 8.290 nan 0.000 0.411 32 Y N -0.565 119.680 120.300 -0.091 0.000 2.395 32 Y HA -0.023 4.527 4.550 -0.000 0.000 0.293 32 Y C 2.673 178.527 175.900 -0.077 0.000 1.123 32 Y CA 0.874 58.931 58.100 -0.071 0.000 1.227 32 Y CB -0.502 37.931 38.460 -0.046 0.000 1.012 32 Y HN 0.180 nan 8.280 nan 0.000 0.552 33 S N 0.026 115.751 115.700 0.042 0.000 2.383 33 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 33 S C 1.955 176.513 174.600 -0.070 0.000 1.026 33 S CA 1.284 59.478 58.200 -0.009 0.000 0.981 33 S CB -0.319 62.866 63.200 -0.025 0.000 0.818 33 S HN 0.384 nan 8.310 nan 0.000 0.472 34 I N -0.305 120.176 120.570 -0.148 0.000 2.584 34 I HA 0.041 4.210 4.170 -0.000 0.000 0.255 34 I C 0.845 176.841 176.117 -0.201 0.000 1.145 34 I CA 0.481 61.625 61.300 -0.261 0.000 1.462 34 I CB 0.273 37.985 38.000 -0.480 0.000 1.102 34 I HN 0.276 nan 8.210 nan 0.000 0.433 35 C N 2.002 121.213 119.300 -0.149 0.000 3.164 35 C HA 0.378 4.838 4.460 -0.000 0.000 0.250 35 C C -1.578 173.389 174.990 -0.037 0.000 1.151 35 C CA -1.435 57.518 59.018 -0.107 0.000 1.449 35 C CB -0.119 27.534 27.740 -0.146 0.000 1.825 35 C HN 0.085 nan 8.230 nan 0.000 0.478 36 P HA -0.075 nan 4.420 nan 0.000 0.218 36 P C 0.914 178.267 177.300 0.088 0.000 1.148 36 P CA 1.566 64.705 63.100 0.064 0.000 0.822 36 P CB 0.132 31.850 31.700 0.028 0.000 0.784 37 D N -0.919 119.506 120.400 0.042 0.000 2.349 37 D HA 0.010 4.650 4.640 -0.000 0.000 0.224 37 D C 0.567 176.896 176.300 0.048 0.000 1.029 37 D CA 0.196 54.221 54.000 0.041 0.000 0.879 37 D CB 0.241 41.048 40.800 0.013 0.000 0.906 37 D HN 0.061 nan 8.370 nan 0.000 0.528 38 V N 1.366 121.300 119.914 0.034 0.000 2.843 38 V HA 0.015 4.135 4.120 -0.000 0.000 0.305 38 V C 0.139 176.259 176.094 0.042 0.000 1.065 38 V CA 0.470 62.751 62.300 -0.033 0.000 1.116 38 V CB 1.485 33.198 31.823 -0.182 0.000 0.968 38 V HN 0.014 nan 8.190 nan 0.000 0.487 39 T N 5.920 120.484 114.554 0.016 0.000 2.758 39 T HA 0.484 4.834 4.350 -0.000 0.000 0.285 39 T C -0.501 174.208 174.700 0.015 0.000 0.981 39 T CA -0.340 61.804 62.100 0.072 0.000 0.965 39 T CB 1.287 70.203 68.868 0.079 0.000 0.927 39 T HN 0.464 nan 8.240 nan 0.000 0.448 40 V N 4.206 124.144 119.914 0.041 0.000 2.370 40 V HA 0.392 4.512 4.120 -0.000 0.000 0.279 40 V C -0.017 176.159 176.094 0.136 0.000 1.029 40 V CA -0.728 61.586 62.300 0.023 0.000 0.870 40 V CB 1.399 33.202 31.823 -0.033 0.000 0.984 40 V HN 0.692 nan 8.190 nan 0.000 0.451 41 V N 4.410 124.416 119.914 0.153 0.000 2.357 41 V HA 0.333 4.453 4.120 -0.000 0.000 0.284 41 V C -0.112 176.114 176.094 0.221 0.000 1.018 41 V CA -0.793 61.632 62.300 0.209 0.000 0.841 41 V CB 1.548 33.554 31.823 0.305 0.000 0.991 41 V HN 0.817 nan 8.190 nan 0.000 0.437 42 D N 3.806 124.335 120.400 0.214 0.000 2.390 42 D HA 0.182 4.822 4.640 -0.000 0.000 0.249 42 D C 0.751 177.090 176.300 0.064 0.000 1.144 42 D CA 0.028 54.128 54.000 0.166 0.000 0.880 42 D CB 2.592 43.517 40.800 0.210 0.000 1.182 42 D HN 0.228 nan 8.370 nan 0.000 0.451 43 V N 1.826 121.714 119.914 -0.044 0.000 2.403 43 V HA -0.001 4.119 4.120 -0.000 0.000 0.228 43 V C 0.922 176.905 176.094 -0.185 0.000 1.082 43 V CA 0.871 63.147 62.300 -0.042 0.000 1.073 43 V CB -0.035 31.795 31.823 0.011 0.000 0.696 43 V HN 0.894 nan 8.190 nan 0.000 0.485 44 C N -1.655 117.427 119.300 -0.363 0.000 3.311 44 C HA 0.623 5.083 4.460 -0.000 0.000 0.325 44 C C 0.002 174.625 174.990 -0.610 0.000 1.352 44 C CA -0.618 58.154 59.018 -0.411 0.000 1.308 44 C CB 1.034 28.546 27.740 -0.381 0.000 1.619 44 C HN 0.606 nan 8.230 nan 0.000 0.469 45 H N 0.572 119.555 119.070 -0.145 0.000 2.885 45 H HA 0.225 4.781 4.556 -0.000 0.000 0.254 45 H C 1.046 176.306 175.328 -0.113 0.000 1.185 45 H CA 0.828 56.785 56.048 -0.152 0.000 1.029 45 H CB 0.656 30.314 29.762 -0.174 0.000 1.743 45 H HN 0.869 nan 8.280 nan 0.000 0.632 46 S N 0.212 115.892 115.700 -0.033 0.000 2.664 46 S HA 0.147 4.617 4.470 -0.000 0.000 0.245 46 S C 0.794 175.382 174.600 -0.020 0.000 1.019 46 S CA -0.720 57.455 58.200 -0.042 0.000 0.996 46 S CB -0.312 62.846 63.200 -0.070 0.000 0.878 46 S HN 0.276 nan 8.310 nan 0.000 0.493 47 M N 0.697 120.320 119.600 0.039 0.000 2.240 47 M HA 0.330 4.810 4.480 -0.000 0.000 0.317 47 M C -0.264 176.016 176.300 -0.033 0.000 1.087 47 M CA 0.139 55.495 55.300 0.093 0.000 1.176 47 M CB -0.520 32.174 32.600 0.157 0.000 1.439 47 M HN -0.066 nan 8.290 nan 0.000 0.452 48 T N 3.638 118.168 114.554 -0.039 0.000 2.793 48 T HA 0.167 4.517 4.350 -0.000 0.000 0.289 48 T C -2.236 172.338 174.700 -0.209 0.000 0.956 48 T CA -0.489 61.548 62.100 -0.105 0.000 1.177 48 T CB -0.654 68.185 68.868 -0.047 0.000 0.897 48 T HN 0.512 nan 8.240 nan 0.000 0.533 49 P HA -0.164 nan 4.420 nan 0.000 0.261 49 P C 0.483 177.356 177.300 -0.711 0.000 1.165 49 P CA 0.335 62.898 63.100 -0.896 0.000 0.759 49 P CB 0.174 30.905 31.700 -1.615 0.000 0.772 50 W N -0.303 121.011 121.300 0.023 0.000 3.160 50 W HA -0.178 4.482 4.660 -0.000 0.000 0.299 50 W C -0.113 176.395 176.519 -0.019 0.000 1.141 50 W CA 0.416 57.767 57.345 0.010 0.000 0.612 50 W CB -2.417 27.049 29.460 0.011 0.000 2.186 50 W HN 0.357 nan 8.180 nan 0.000 1.364 51 D N 1.502 121.936 120.400 0.056 0.000 2.557 51 D HA 0.344 4.983 4.640 -0.000 0.000 0.236 51 D C 1.451 177.710 176.300 -0.068 0.000 1.154 51 D CA 0.502 54.496 54.000 -0.010 0.000 0.985 51 D CB 0.318 41.096 40.800 -0.036 0.000 1.010 51 D HN -0.052 nan 8.370 nan 0.000 0.516 52 V N 1.156 121.037 119.914 -0.056 0.000 2.392 52 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 52 V C 1.739 177.738 176.094 -0.159 0.000 1.059 52 V CA 1.437 63.709 62.300 -0.047 0.000 1.051 52 V CB -0.648 31.210 31.823 0.058 0.000 0.658 52 V HN 0.169 nan 8.190 nan 0.000 0.455 53 E N 0.506 120.425 120.200 -0.469 0.000 2.160 53 E HA -0.192 4.157 4.350 -0.000 0.000 0.195 53 E C 2.251 178.686 176.600 -0.274 0.000 0.991 53 E CA 1.650 57.708 56.400 -0.570 0.000 0.810 53 E CB -0.322 28.975 29.700 -0.671 0.000 0.742 53 E HN 0.834 nan 8.360 nan 0.000 0.466 54 E N -0.391 119.657 120.200 -0.254 0.000 2.072 54 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 54 E C 2.123 178.410 176.600 -0.521 0.000 0.982 54 E CA 0.987 57.187 56.400 -0.333 0.000 0.803 54 E CB -0.139 29.428 29.700 -0.221 0.000 0.755 54 E HN 0.332 nan 8.360 nan 0.000 0.453 55 G N 0.812 109.454 108.800 -0.264 0.000 2.402 55 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 55 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 55 G C 1.660 176.510 174.900 -0.083 0.000 1.162 55 G CA 0.835 45.852 45.100 -0.139 0.000 0.777 55 G HN 0.373 nan 8.290 nan 0.000 0.539 56 A N 0.811 123.618 122.820 -0.021 0.000 1.948 56 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 56 A C 2.392 179.987 177.584 0.019 0.000 1.177 56 A CA 1.748 53.822 52.037 0.061 0.000 0.636 56 A CB -0.442 18.693 19.000 0.225 0.000 0.815 56 A HN 0.353 nan 8.150 nan 0.000 0.449 57 R N -1.808 118.633 120.500 -0.099 0.000 2.096 57 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 57 R C 1.426 177.773 176.300 0.078 0.000 1.127 57 R CA 1.648 57.706 56.100 -0.070 0.000 0.968 57 R CB -0.350 29.820 30.300 -0.217 0.000 0.861 57 R HN 0.689 nan 8.270 nan 0.000 0.440 58 Y N -0.155 120.207 120.300 0.104 0.000 2.529 58 Y HA 0.042 4.592 4.550 -0.000 0.000 0.290 58 Y C 1.804 177.761 175.900 0.096 0.000 1.177 58 Y CA -0.008 58.150 58.100 0.096 0.000 1.305 58 Y CB -0.220 38.272 38.460 0.053 0.000 1.047 58 Y HN 0.174 nan 8.280 nan 0.000 0.522 59 I N -5.434 115.265 120.570 0.216 0.000 4.456 59 I HA 0.165 4.335 4.170 -0.000 0.000 0.329 59 I C 1.559 177.748 176.117 0.120 0.000 1.313 59 I CA 0.275 61.671 61.300 0.161 0.000 1.205 59 I CB -0.243 37.870 38.000 0.187 0.000 1.179 59 I HN -0.154 nan 8.210 nan 0.000 0.419 60 V N 1.972 121.968 119.914 0.136 0.000 2.358 60 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 60 V C 1.768 178.021 176.094 0.265 0.000 1.047 60 V CA 2.648 65.041 62.300 0.156 0.000 1.035 60 V CB -0.365 31.535 31.823 0.127 0.000 0.658 60 V HN 0.507 nan 8.190 nan 0.000 0.452 61 D N -1.094 119.459 120.400 0.255 0.000 2.328 61 D HA 0.082 4.722 4.640 -0.000 0.000 0.221 61 D C 1.801 178.343 176.300 0.404 0.000 1.072 61 D CA 0.273 54.468 54.000 0.326 0.000 0.850 61 D CB -0.063 40.939 40.800 0.337 0.000 0.922 61 D HN 0.469 nan 8.370 nan 0.000 0.516 62 L N 0.580 121.945 121.223 0.236 0.000 2.027 62 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 62 L C -0.480 176.561 176.870 0.285 0.000 1.074 62 L CA 1.160 56.151 54.840 0.252 0.000 0.745 62 L CB -1.383 40.584 42.059 -0.152 0.000 0.898 62 L HN 0.058 nan 8.230 nan 0.000 0.433 63 P HA -0.198 nan 4.420 nan 0.000 0.218 63 P C 1.176 178.389 177.300 -0.145 0.000 1.148 63 P CA 1.254 64.142 63.100 -0.354 0.000 0.822 63 P CB -0.197 31.062 31.700 -0.735 0.000 0.784 64 R N -1.101 119.402 120.500 0.006 0.000 2.237 64 R HA -0.036 4.304 4.340 -0.000 0.000 0.219 64 R C 1.374 177.673 176.300 -0.002 0.000 1.080 64 R CA 1.231 57.358 56.100 0.045 0.000 0.995 64 R CB -1.268 29.047 30.300 0.025 0.000 0.875 64 R HN 0.147 nan 8.270 nan 0.000 0.462 65 F N 0.271 120.412 119.950 0.318 0.000 2.512 65 F HA 0.239 4.766 4.527 -0.000 0.000 0.296 65 F C 0.557 176.400 175.800 0.071 0.000 1.110 65 F CA 0.183 58.309 58.000 0.209 0.000 1.446 65 F CB 0.009 39.088 39.000 0.132 0.000 1.092 65 F HN -0.165 nan 8.300 nan 0.000 0.554 66 F N 0.166 120.361 119.950 0.409 0.000 2.432 66 F HA 0.437 4.964 4.527 -0.000 0.000 0.329 66 F C -1.972 174.030 175.800 0.337 0.000 1.076 66 F CA -2.922 55.288 58.000 0.349 0.000 1.018 66 F CB 0.273 39.472 39.000 0.332 0.000 1.201 66 F HN -0.397 nan 8.300 nan 0.000 0.489 67 P HA 0.016 nan 4.420 nan 0.000 0.268 67 P C -0.955 176.425 177.300 0.133 0.000 1.208 67 P CA -0.118 63.074 63.100 0.153 0.000 0.777 67 P CB 0.390 32.125 31.700 0.057 0.000 0.875 68 E N 0.753 120.922 120.200 -0.052 0.000 2.413 68 E HA 0.254 4.604 4.350 -0.000 0.000 0.263 68 E C 1.224 177.679 176.600 -0.242 0.000 1.015 68 E CA 0.903 57.115 56.400 -0.312 0.000 0.916 68 E CB -0.206 29.342 29.700 -0.254 0.000 0.947 68 E HN 0.767 nan 8.360 nan 0.000 0.440 69 G N 2.620 111.217 108.800 -0.339 0.000 2.234 69 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.235 69 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.235 69 G C 0.498 175.307 174.900 -0.152 0.000 0.997 69 G CA 0.074 45.061 45.100 -0.189 0.000 0.623 69 G HN 0.546 nan 8.290 nan 0.000 0.514 70 T N 1.402 115.879 114.554 -0.129 0.000 2.933 70 T HA 0.379 4.729 4.350 -0.000 0.000 0.306 70 T C 0.528 175.012 174.700 -0.360 0.000 1.045 70 T CA 0.567 62.537 62.100 -0.217 0.000 1.143 70 T CB 1.898 70.645 68.868 -0.202 0.000 1.003 70 T HN 0.580 nan 8.240 nan 0.000 0.540 71 V N 4.541 124.198 119.914 -0.428 0.000 2.427 71 V HA 0.388 4.508 4.120 -0.000 0.000 0.286 71 V C -0.347 175.378 176.094 -0.615 0.000 1.034 71 V CA -0.742 61.336 62.300 -0.371 0.000 0.893 71 V CB 0.851 32.563 31.823 -0.185 0.000 0.982 71 V HN 0.712 nan 8.190 nan 0.000 0.452 72 F N 3.344 123.109 119.950 -0.309 0.000 2.371 72 F HA 0.606 5.133 4.527 -0.000 0.000 0.363 72 F C 0.727 176.460 175.800 -0.111 0.000 1.122 72 F CA -0.477 57.314 58.000 -0.349 0.000 1.129 72 F CB 1.081 39.590 39.000 -0.819 0.000 1.173 72 F HN 0.516 nan 8.300 nan 0.000 0.489 73 A N 2.986 125.882 122.820 0.127 0.000 2.366 73 A HA 0.592 4.912 4.320 -0.000 0.000 0.322 73 A C -0.003 177.800 177.584 0.366 0.000 1.397 73 A CA -0.410 51.735 52.037 0.181 0.000 0.984 73 A CB -0.401 18.601 19.000 0.003 0.000 1.149 73 A HN 0.688 nan 8.150 nan 0.000 0.540 74 T N -0.613 114.132 114.554 0.317 0.000 2.841 74 T HA 0.722 5.072 4.350 -0.000 0.000 0.285 74 T C -0.538 174.307 174.700 0.242 0.000 0.991 74 T CA -0.581 61.697 62.100 0.296 0.000 0.966 74 T CB 1.669 70.711 68.868 0.291 0.000 0.962 74 T HN 0.646 nan 8.240 nan 0.000 0.438 75 T N 1.507 116.199 114.554 0.230 0.000 3.193 75 T HA 0.607 4.957 4.350 -0.000 0.000 0.332 75 T C -1.519 173.285 174.700 0.174 0.000 1.208 75 T CA -0.358 61.869 62.100 0.212 0.000 1.080 75 T CB 1.833 70.905 68.868 0.340 0.000 1.180 75 T HN 0.997 nan 8.240 nan 0.000 0.469 76 T N 4.101 118.730 114.554 0.125 0.000 3.011 76 T HA 0.515 4.865 4.350 -0.000 0.000 0.303 76 T C -1.563 173.238 174.700 0.168 0.000 0.997 76 T CA -0.338 61.840 62.100 0.130 0.000 1.007 76 T CB 0.910 69.814 68.868 0.060 0.000 1.017 76 T HN 0.647 nan 8.240 nan 0.000 0.443 77 Y N 6.082 126.504 120.300 0.203 0.000 2.602 77 Y HA 0.292 4.842 4.550 -0.000 0.000 0.373 77 Y C -1.601 174.446 175.900 0.245 0.000 0.960 77 Y CA -2.138 56.103 58.100 0.236 0.000 1.281 77 Y CB 0.864 39.493 38.460 0.282 0.000 1.308 77 Y HN 0.608 nan 8.280 nan 0.000 0.595 78 P HA -0.321 nan 4.420 nan 0.000 0.222 78 P C 0.927 178.377 177.300 0.250 0.000 1.159 78 P CA 2.223 65.549 63.100 0.376 0.000 0.920 78 P CB 0.238 32.102 31.700 0.273 0.000 0.793 79 A N -1.511 121.484 122.820 0.292 0.000 2.412 79 A HA 0.134 4.454 4.320 -0.000 0.000 0.253 79 A C 0.821 178.490 177.584 0.141 0.000 1.334 79 A CA 0.079 52.240 52.037 0.208 0.000 0.929 79 A CB -1.397 17.720 19.000 0.194 0.000 0.983 79 A HN 0.173 nan 8.150 nan 0.000 0.508 80 T N -0.507 114.071 114.554 0.040 0.000 2.946 80 T HA 0.336 4.685 4.350 -0.000 0.000 0.312 80 T C 1.490 175.708 174.700 -0.803 0.000 1.066 80 T CA 1.594 63.360 62.100 -0.558 0.000 1.138 80 T CB 0.056 68.730 68.868 -0.324 0.000 1.014 80 T HN 1.769 nan 8.240 nan 0.000 0.544 81 G N 3.041 110.781 108.800 -1.767 0.000 2.155 81 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 81 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 81 G C 0.418 175.140 174.900 -0.297 0.000 0.983 81 G CA 1.216 45.817 45.100 -0.832 0.000 0.676 81 G HN 1.330 nan 8.290 nan 0.000 0.528 82 T N -3.997 110.441 114.554 -0.194 0.000 2.849 82 T HA 0.624 4.974 4.350 -0.000 0.000 0.272 82 T C 1.928 176.704 174.700 0.126 0.000 1.046 82 T CA 1.278 63.382 62.100 0.007 0.000 0.983 82 T CB 0.442 69.321 68.868 0.019 0.000 1.721 82 T HN 0.682 nan 8.240 nan 0.000 0.594 83 T N -0.691 113.931 114.554 0.112 0.000 2.904 83 T HA 0.065 4.415 4.350 -0.000 0.000 0.267 83 T C 1.376 176.172 174.700 0.160 0.000 1.059 83 T CA 1.068 63.239 62.100 0.120 0.000 1.137 83 T CB -1.073 67.844 68.868 0.082 0.000 0.879 83 T HN 0.913 nan 8.240 nan 0.000 0.467 84 T N 2.696 117.371 114.554 0.201 0.000 2.902 84 T HA 0.228 4.578 4.350 -0.000 0.000 0.301 84 T C -0.001 174.881 174.700 0.303 0.000 1.012 84 T CA -0.504 61.737 62.100 0.235 0.000 1.151 84 T CB 0.151 69.179 68.868 0.267 0.000 0.946 84 T HN 0.138 nan 8.240 nan 0.000 0.542 85 R N 3.338 123.965 120.500 0.211 0.000 2.873 85 R HA 0.541 4.880 4.340 -0.000 0.000 0.264 85 R C 0.251 176.663 176.300 0.187 0.000 1.026 85 R CA -0.805 55.400 56.100 0.175 0.000 1.002 85 R CB 1.764 32.117 30.300 0.089 0.000 1.174 85 R HN 0.727 nan 8.270 nan 0.000 0.488 86 S N -0.088 115.716 115.700 0.173 0.000 2.614 86 S HA 0.249 4.718 4.470 -0.000 0.000 0.265 86 S C -0.421 174.224 174.600 0.076 0.000 1.303 86 S CA -0.561 57.716 58.200 0.128 0.000 1.000 86 S CB 1.190 64.475 63.200 0.141 0.000 0.935 86 S HN 0.332 nan 8.310 nan 0.000 0.551 87 V N 1.238 121.184 119.914 0.053 0.000 2.555 87 V HA 0.810 4.930 4.120 -0.000 0.000 0.302 87 V C -0.539 175.601 176.094 0.078 0.000 1.038 87 V CA -0.617 61.710 62.300 0.044 0.000 0.887 87 V CB 1.232 33.044 31.823 -0.018 0.000 0.991 87 V HN 0.961 nan 8.190 nan 0.000 0.434 88 A N 6.229 129.121 122.820 0.121 0.000 2.318 88 A HA 0.855 5.175 4.320 -0.000 0.000 0.324 88 A C -0.681 177.014 177.584 0.186 0.000 1.170 88 A CA -0.239 51.896 52.037 0.164 0.000 0.810 88 A CB 1.555 20.662 19.000 0.178 0.000 1.198 88 A HN 1.860 nan 8.150 nan 0.000 0.484 89 V N 0.334 120.360 119.914 0.186 0.000 2.656 89 V HA 0.729 4.849 4.120 -0.000 0.000 0.307 89 V C -0.297 175.956 176.094 0.264 0.000 1.051 89 V CA -0.979 61.425 62.300 0.174 0.000 0.893 89 V CB 1.582 33.432 31.823 0.044 0.000 0.999 89 V HN 0.959 nan 8.190 nan 0.000 0.426 90 R N 4.642 125.308 120.500 0.277 0.000 2.207 90 R HA 0.629 4.969 4.340 -0.000 0.000 0.334 90 R C 0.073 176.556 176.300 0.306 0.000 1.013 90 R CA -0.607 55.658 56.100 0.276 0.000 0.858 90 R CB 0.974 31.413 30.300 0.231 0.000 1.094 90 R HN 0.979 nan 8.270 nan 0.000 0.457 91 I N 0.932 121.705 120.570 0.339 0.000 3.079 91 I HA 0.218 4.388 4.170 -0.000 0.000 0.295 91 I C 0.775 177.063 176.117 0.285 0.000 1.094 91 I CA -0.597 60.902 61.300 0.332 0.000 1.295 91 I CB 1.118 39.314 38.000 0.327 0.000 1.443 91 I HN 0.641 nan 8.210 nan 0.000 0.607 92 K N 0.952 121.507 120.400 0.258 0.000 2.139 92 K HA 0.150 4.470 4.320 -0.000 0.000 0.217 92 K C 0.517 177.264 176.600 0.245 0.000 1.025 92 K CA 0.039 56.446 56.287 0.201 0.000 0.947 92 K CB 0.148 32.724 32.500 0.125 0.000 0.897 92 K HN 0.625 nan 8.250 nan 0.000 0.457 93 Q N 0.917 120.869 119.800 0.254 0.000 2.267 93 Q HA 0.275 4.615 4.340 -0.000 0.000 0.255 93 Q C -1.191 175.055 176.000 0.410 0.000 0.923 93 Q CA -0.152 55.824 55.803 0.288 0.000 0.925 93 Q CB 1.687 30.539 28.738 0.191 0.000 1.195 93 Q HN 0.447 nan 8.270 nan 0.000 0.417 94 A N 2.700 125.790 122.820 0.449 0.000 2.544 94 A HA 0.488 4.808 4.320 -0.000 0.000 0.301 94 A C 0.405 178.229 177.584 0.399 0.000 1.368 94 A CA -0.094 52.211 52.037 0.446 0.000 1.045 94 A CB -0.343 18.975 19.000 0.529 0.000 1.129 94 A HN 0.732 nan 8.150 nan 0.000 0.540 95 A N 3.213 126.239 122.820 0.342 0.000 2.429 95 A HA 0.350 4.670 4.320 -0.000 0.000 0.242 95 A C 0.537 178.020 177.584 -0.168 0.000 1.088 95 A CA 0.026 52.071 52.037 0.013 0.000 0.784 95 A CB 0.150 19.066 19.000 -0.141 0.000 1.038 95 A HN 0.738 nan 8.150 nan 0.000 0.501 96 K N 0.788 120.982 120.400 -0.343 0.000 2.285 96 K HA 0.419 4.739 4.320 -0.000 0.000 0.286 96 K C 0.447 176.915 176.600 -0.220 0.000 1.072 96 K CA 0.178 56.215 56.287 -0.417 0.000 0.913 96 K CB 1.191 33.368 32.500 -0.537 0.000 1.067 96 K HN 0.791 nan 8.250 nan 0.000 0.479 97 G N 0.997 109.705 108.800 -0.153 0.000 2.601 97 G HA2 0.729 4.689 3.960 -0.000 0.000 0.317 97 G HA3 0.729 4.689 3.960 -0.000 0.000 0.317 97 G C -0.095 174.767 174.900 -0.063 0.000 1.246 97 G CA -0.252 44.803 45.100 -0.075 0.000 1.012 97 G HN 0.771 nan 8.290 nan 0.000 0.494 98 G N -1.943 106.827 108.800 -0.049 0.000 2.685 98 G HA2 0.344 4.304 3.960 -0.000 0.000 0.387 98 G HA3 0.344 4.304 3.960 -0.000 0.000 0.387 98 G C 0.976 175.815 174.900 -0.102 0.000 1.324 98 G CA 0.368 45.439 45.100 -0.049 0.000 0.878 98 G HN 1.809 nan 8.290 nan 0.000 0.527 99 A N -0.858 121.920 122.820 -0.071 0.000 2.168 99 A HA 0.201 4.520 4.320 -0.000 0.000 0.215 99 A C 2.259 179.814 177.584 -0.047 0.000 1.152 99 A CA 2.183 54.179 52.037 -0.068 0.000 0.716 99 A CB -0.185 18.821 19.000 0.009 0.000 0.794 99 A HN 0.553 nan 8.150 nan 0.000 0.465 100 R N -1.905 118.569 120.500 -0.044 0.000 2.435 100 R HA 0.225 4.565 4.340 -0.000 0.000 0.221 100 R C 0.546 176.802 176.300 -0.074 0.000 0.885 100 R CA 0.787 56.864 56.100 -0.040 0.000 1.018 100 R CB 0.049 30.339 30.300 -0.016 0.000 1.259 100 R HN 0.770 nan 8.270 nan 0.000 0.597 101 G N 3.320 112.063 108.800 -0.095 0.000 3.316 101 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.445 101 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.445 101 G C -0.427 174.369 174.900 -0.172 0.000 1.002 101 G CA 0.375 45.392 45.100 -0.138 0.000 0.818 101 G HN 0.323 nan 8.290 nan 0.000 0.404 102 Q N 0.617 120.286 119.800 -0.219 0.000 2.841 102 Q HA 0.543 4.883 4.340 -0.000 0.000 0.309 102 Q C -0.861 174.962 176.000 -0.295 0.000 0.868 102 Q CA -1.380 54.275 55.803 -0.248 0.000 0.760 102 Q CB 0.991 29.668 28.738 -0.101 0.000 1.454 102 Q HN 0.567 nan 8.270 nan 0.000 0.449 103 W N 0.444 121.707 121.300 -0.062 0.000 2.237 103 W HA 0.654 5.314 4.660 -0.000 0.000 0.335 103 W C 0.333 176.768 176.519 -0.139 0.000 1.230 103 W CA -0.247 57.046 57.345 -0.086 0.000 1.253 103 W CB 1.207 30.637 29.460 -0.050 0.000 1.129 103 W HN 0.716 nan 8.180 nan 0.000 0.590 104 A N 1.836 124.728 122.820 0.120 0.000 2.293 104 A HA 0.884 5.204 4.320 -0.000 0.000 0.302 104 A C 0.339 177.823 177.584 -0.165 0.000 1.119 104 A CA 0.329 52.347 52.037 -0.031 0.000 0.823 104 A CB 0.446 19.318 19.000 -0.212 0.000 1.097 104 A HN 1.340 nan 8.150 nan 0.000 0.491 105 G N -0.361 108.312 108.800 -0.212 0.000 2.462 105 G HA2 0.380 4.340 3.960 -0.000 0.000 0.685 105 G HA3 0.380 4.340 3.960 -0.000 0.000 0.685 105 G C -0.068 174.532 174.900 -0.499 0.000 1.295 105 G CA -0.137 44.604 45.100 -0.599 0.000 0.941 105 G HN 2.091 nan 8.290 nan 0.000 0.554 106 S N -0.091 115.319 115.700 -0.482 0.000 2.614 106 S HA 0.806 5.276 4.470 -0.000 0.000 0.265 106 S C 1.516 175.986 174.600 -0.216 0.000 1.303 106 S CA 1.017 59.093 58.200 -0.206 0.000 1.000 106 S CB 1.210 64.388 63.200 -0.035 0.000 0.935 106 S HN 2.916 nan 8.310 nan 0.000 0.551 107 G N 1.270 110.017 108.800 -0.089 0.000 2.509 107 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.259 107 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.259 107 G C 0.813 175.680 174.900 -0.055 0.000 1.169 107 G CA 0.370 45.441 45.100 -0.049 0.000 0.953 107 G HN 1.839 nan 8.290 nan 0.000 0.563 108 A N 0.127 122.930 122.820 -0.027 0.000 2.167 108 A HA 0.612 4.931 4.320 -0.000 0.000 0.214 108 A C 2.138 179.726 177.584 0.007 0.000 1.151 108 A CA 2.125 54.168 52.037 0.009 0.000 0.735 108 A CB -0.737 18.293 19.000 0.050 0.000 0.802 108 A HN 2.905 nan 8.150 nan 0.000 0.467 109 G N -1.936 106.787 108.800 -0.128 0.000 2.373 109 G HA2 0.152 4.112 3.960 -0.000 0.000 0.634 109 G HA3 0.152 4.112 3.960 -0.000 0.000 0.634 109 G C -0.870 173.864 174.900 -0.277 0.000 1.267 109 G CA -0.663 44.277 45.100 -0.266 0.000 1.008 109 G HN 0.383 nan 8.290 nan 0.000 0.497 110 F N 1.349 121.286 119.950 -0.020 0.000 2.361 110 F HA 0.573 5.100 4.527 -0.000 0.000 0.364 110 F C 0.633 176.081 175.800 -0.588 0.000 1.117 110 F CA -1.131 56.756 58.000 -0.189 0.000 1.071 110 F CB 1.870 40.817 39.000 -0.090 0.000 1.188 110 F HN 0.586 nan 8.300 nan 0.000 0.464 111 E N 3.863 123.688 120.200 -0.626 0.000 2.290 111 E HA 0.251 4.601 4.350 -0.000 0.000 0.277 111 E C -0.374 175.744 176.600 -0.802 0.000 1.035 111 E CA -0.622 54.988 56.400 -1.316 0.000 0.873 111 E CB 0.574 29.845 29.700 -0.715 0.000 1.029 111 E HN 0.355 nan 8.360 nan 0.000 0.419 112 R N 2.361 122.271 120.500 -0.983 0.000 2.338 112 R HA 0.382 4.721 4.340 -0.000 0.000 0.317 112 R C -0.438 175.823 176.300 -0.065 0.000 0.968 112 R CA -0.674 55.270 56.100 -0.259 0.000 0.849 112 R CB 1.408 31.770 30.300 0.104 0.000 1.128 112 R HN 0.533 nan 8.270 nan 0.000 0.448 113 A N 2.803 125.603 122.820 -0.032 0.000 2.466 113 A HA 0.063 4.383 4.320 -0.000 0.000 0.238 113 A C 0.269 177.912 177.584 0.097 0.000 1.074 113 A CA -0.122 51.927 52.037 0.021 0.000 0.774 113 A CB 0.149 19.138 19.000 -0.018 0.000 1.015 113 A HN 0.681 nan 8.150 nan 0.000 0.498 114 E N -0.041 120.229 120.200 0.117 0.000 2.415 114 E HA 0.319 4.669 4.350 -0.000 0.000 0.262 114 E C 1.087 177.755 176.600 0.113 0.000 1.038 114 E CA 1.102 57.590 56.400 0.147 0.000 0.921 114 E CB 0.287 30.060 29.700 0.121 0.000 0.950 114 E HN 1.340 nan 8.360 nan 0.000 0.438 115 G N 2.316 111.208 108.800 0.154 0.000 2.198 115 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.257 115 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.257 115 G C 0.555 175.493 174.900 0.063 0.000 1.042 115 G CA 0.499 45.676 45.100 0.127 0.000 0.791 115 G HN 0.435 nan 8.290 nan 0.000 0.502 116 S N -1.268 114.439 115.700 0.012 0.000 2.540 116 S HA 0.406 4.876 4.470 -0.000 0.000 0.218 116 S C 0.080 174.369 174.600 -0.518 0.000 0.977 116 S CA 0.172 58.187 58.200 -0.307 0.000 0.918 116 S CB 0.325 63.227 63.200 -0.498 0.000 0.806 116 S HN 0.531 nan 8.310 nan 0.000 0.496 117 Y N 0.267 120.647 120.300 0.134 0.000 2.477 117 Y HA 0.601 5.151 4.550 -0.000 0.000 0.347 117 Y C -0.375 175.622 175.900 0.163 0.000 0.981 117 Y CA -1.124 57.063 58.100 0.145 0.000 1.033 117 Y CB 1.073 39.682 38.460 0.247 0.000 1.245 117 Y HN -0.069 nan 8.280 nan 0.000 0.455 118 I N 3.010 123.728 120.570 0.247 0.000 2.433 118 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 118 I C -1.197 175.033 176.117 0.188 0.000 1.001 118 I CA -0.845 60.587 61.300 0.220 0.000 1.119 118 I CB 1.369 39.449 38.000 0.133 0.000 1.289 118 I HN 0.517 nan 8.210 nan 0.000 0.438 119 Y N 5.942 126.373 120.300 0.219 0.000 2.387 119 Y HA 0.638 5.187 4.550 -0.000 0.000 0.336 119 Y C -0.202 175.774 175.900 0.128 0.000 1.067 119 Y CA -0.606 57.609 58.100 0.192 0.000 1.114 119 Y CB 2.070 40.603 38.460 0.122 0.000 1.208 119 Y HN 0.386 nan 8.280 nan 0.000 0.458 120 I N 2.717 123.449 120.570 0.269 0.000 2.512 120 I HA 0.826 4.996 4.170 -0.000 0.000 0.287 120 I C -1.438 174.783 176.117 0.173 0.000 1.069 120 I CA -0.284 61.123 61.300 0.177 0.000 1.056 120 I CB 0.800 38.868 38.000 0.114 0.000 1.229 120 I HN 0.699 nan 8.210 nan 0.000 0.429 121 A N 8.056 130.950 122.820 0.123 0.000 2.606 121 A HA 0.849 5.168 4.320 -0.000 0.000 0.293 121 A C -3.003 174.571 177.584 -0.017 0.000 1.082 121 A CA -1.354 50.727 52.037 0.073 0.000 0.685 121 A CB 1.682 20.722 19.000 0.067 0.000 1.284 121 A HN 0.408 nan 8.150 nan 0.000 0.408 122 P HA 0.010 nan 4.420 nan 0.000 0.267 122 P C -0.531 176.668 177.300 -0.168 0.000 1.200 122 P CA 0.067 62.917 63.100 -0.416 0.000 0.772 122 P CB 0.411 31.506 31.700 -1.009 0.000 0.855 123 N N 2.912 121.563 118.700 -0.081 0.000 3.254 123 N HA -0.035 4.705 4.740 -0.000 0.000 0.308 123 N C 0.356 175.851 175.510 -0.025 0.000 1.281 123 N CA -0.082 52.945 53.050 -0.037 0.000 1.212 123 N CB -1.187 37.297 38.487 -0.005 0.000 1.478 123 N HN 0.313 nan 8.380 nan 0.000 0.548 124 N N -0.244 118.432 118.700 -0.039 0.000 2.194 124 N HA 0.170 4.910 4.740 -0.000 0.000 0.231 124 N C 0.847 176.388 175.510 0.052 0.000 1.247 124 N CA 0.260 53.314 53.050 0.006 0.000 0.884 124 N CB 0.155 38.637 38.487 -0.009 0.000 1.146 124 N HN 0.173 nan 8.380 nan 0.000 0.516 125 G N 0.535 109.353 108.800 0.029 0.000 2.176 125 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.232 125 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.232 125 G C 0.607 175.578 174.900 0.118 0.000 0.986 125 G CA 0.263 45.398 45.100 0.059 0.000 0.643 125 G HN 0.311 nan 8.290 nan 0.000 0.522 126 L N 0.561 121.839 121.223 0.092 0.000 2.127 126 L HA 0.215 4.555 4.340 -0.000 0.000 0.211 126 L C 2.223 179.117 176.870 0.039 0.000 1.089 126 L CA 2.185 57.090 54.840 0.108 0.000 0.757 126 L CB -0.220 41.874 42.059 0.057 0.000 0.899 126 L HN 0.421 nan 8.230 nan 0.000 0.434 127 L N -1.269 119.917 121.223 -0.061 0.000 2.653 127 L HA 0.037 4.377 4.340 -0.000 0.000 0.232 127 L C 1.775 178.520 176.870 -0.208 0.000 1.169 127 L CA -0.065 54.679 54.840 -0.160 0.000 0.951 127 L CB -0.801 41.141 42.059 -0.195 0.000 1.181 127 L HN 0.162 nan 8.230 nan 0.000 0.460 128 T N -0.365 114.032 114.554 -0.262 0.000 2.652 128 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 128 T C 2.031 176.556 174.700 -0.291 0.000 1.039 128 T CA 2.339 64.184 62.100 -0.423 0.000 1.153 128 T CB -0.168 68.071 68.868 -1.048 0.000 0.863 128 T HN 0.553 nan 8.240 nan 0.000 0.428 129 T N 0.248 114.678 114.554 -0.206 0.000 3.023 129 T HA 0.049 4.399 4.350 -0.000 0.000 0.266 129 T C 2.003 176.662 174.700 -0.068 0.000 1.093 129 T CA 0.409 62.452 62.100 -0.095 0.000 1.129 129 T CB -0.631 68.241 68.868 0.006 0.000 0.899 129 T HN 0.169 nan 8.240 nan 0.000 0.491 130 V N 1.617 121.466 119.914 -0.108 0.000 2.358 130 V HA -0.056 4.063 4.120 -0.000 0.000 0.246 130 V C 2.682 178.767 176.094 -0.014 0.000 1.047 130 V CA 1.514 63.758 62.300 -0.093 0.000 1.035 130 V CB -0.640 30.888 31.823 -0.492 0.000 0.658 130 V HN 0.474 nan 8.190 nan 0.000 0.452 131 L N -0.682 120.492 121.223 -0.081 0.000 2.044 131 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 131 L C 2.510 179.397 176.870 0.029 0.000 1.075 131 L CA 1.473 56.316 54.840 0.006 0.000 0.747 131 L CB -0.697 41.326 42.059 -0.059 0.000 0.903 131 L HN 0.285 nan 8.230 nan 0.000 0.435 132 E N 0.355 120.531 120.200 -0.040 0.000 2.108 132 E HA -0.273 4.077 4.350 -0.000 0.000 0.203 132 E C 2.073 178.633 176.600 -0.066 0.000 1.022 132 E CA 1.882 58.252 56.400 -0.050 0.000 0.823 132 E CB 0.085 29.741 29.700 -0.075 0.000 0.744 132 E HN 0.449 nan 8.360 nan 0.000 0.456 133 E N -1.658 118.472 120.200 -0.116 0.000 2.364 133 E HA -0.011 4.339 4.350 -0.000 0.000 0.196 133 E C 1.519 177.897 176.600 -0.371 0.000 0.990 133 E CA 0.291 56.534 56.400 -0.262 0.000 0.886 133 E CB 0.344 29.834 29.700 -0.350 0.000 0.866 133 E HN 0.433 nan 8.360 nan 0.000 0.493 134 H N -0.425 118.656 119.070 0.018 0.000 2.750 134 H HA 0.203 4.759 4.556 -0.000 0.000 0.263 134 H C 1.182 176.560 175.328 0.082 0.000 0.964 134 H CA 0.700 56.783 56.048 0.059 0.000 1.205 134 H CB 1.070 30.882 29.762 0.083 0.000 1.454 134 H HN 0.139 nan 8.280 nan 0.000 0.503 135 G N 1.449 110.350 108.800 0.169 0.000 2.749 135 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 135 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 135 G C -0.679 174.393 174.900 0.286 0.000 1.364 135 G CA 0.171 45.371 45.100 0.166 0.000 0.888 135 G HN 0.587 nan 8.290 nan 0.000 0.566 136 Y N -3.625 116.714 120.300 0.064 0.000 2.656 136 Y HA 0.727 5.277 4.550 -0.000 0.000 0.334 136 Y C 0.416 176.349 175.900 0.056 0.000 1.179 136 Y CA -1.115 57.029 58.100 0.073 0.000 1.050 136 Y CB 0.759 39.250 38.460 0.051 0.000 1.308 136 Y HN 0.473 nan 8.280 nan 0.000 0.456 137 L N 0.713 122.008 121.223 0.120 0.000 2.500 137 L HA 0.352 4.692 4.340 -0.000 0.000 0.219 137 L C -0.210 176.696 176.870 0.061 0.000 1.057 137 L CA 0.380 55.233 54.840 0.021 0.000 0.854 137 L CB 0.464 42.571 42.059 0.078 0.000 1.078 137 L HN 0.829 nan 8.230 nan 0.000 0.480 138 E N -0.326 119.995 120.200 0.202 0.000 2.390 138 E HA 0.732 5.082 4.350 -0.000 0.000 0.280 138 E C -1.449 175.194 176.600 0.072 0.000 0.992 138 E CA -1.034 55.416 56.400 0.083 0.000 0.790 138 E CB 2.429 32.198 29.700 0.114 0.000 1.248 138 E HN -0.096 nan 8.360 nan 0.000 0.447 139 A N 1.639 124.277 122.820 -0.304 0.000 2.488 139 A HA 0.669 4.989 4.320 -0.000 0.000 0.295 139 A C -2.052 175.221 177.584 -0.517 0.000 1.045 139 A CA -0.641 51.242 52.037 -0.257 0.000 0.703 139 A CB 0.939 19.802 19.000 -0.228 0.000 1.271 139 A HN 0.542 nan 8.150 nan 0.000 0.400 140 Y N 0.121 120.446 120.300 0.040 0.000 2.524 140 Y HA 0.524 5.074 4.550 -0.000 0.000 0.347 140 Y C 0.265 176.179 175.900 0.024 0.000 1.005 140 Y CA -0.669 57.454 58.100 0.038 0.000 1.025 140 Y CB 1.839 40.333 38.460 0.055 0.000 1.275 140 Y HN 0.783 nan 8.280 nan 0.000 0.460 141 E N 1.347 121.652 120.200 0.174 0.000 2.338 141 E HA 0.338 4.688 4.350 -0.000 0.000 0.272 141 E C -1.206 175.457 176.600 0.105 0.000 1.029 141 E CA -0.341 56.123 56.400 0.106 0.000 0.872 141 E CB 0.864 30.608 29.700 0.073 0.000 1.015 141 E HN 0.449 nan 8.360 nan 0.000 0.417 142 V N 5.116 125.071 119.914 0.069 0.000 2.320 142 V HA 0.108 4.228 4.120 -0.000 0.000 0.265 142 V C 0.961 177.051 176.094 -0.007 0.000 1.048 142 V CA 0.226 62.542 62.300 0.027 0.000 0.865 142 V CB 0.524 32.355 31.823 0.014 0.000 1.043 142 V HN 0.917 nan 8.190 nan 0.000 0.474 143 T N -0.691 113.855 114.554 -0.014 0.000 3.009 143 T HA 0.129 4.479 4.350 -0.000 0.000 0.267 143 T C 0.828 175.498 174.700 -0.050 0.000 0.942 143 T CA 0.368 62.452 62.100 -0.025 0.000 0.883 143 T CB 0.470 69.342 68.868 0.006 0.000 1.192 143 T HN 0.507 nan 8.240 nan 0.000 0.524 144 S N 3.309 118.969 115.700 -0.068 0.000 2.548 144 S HA 0.311 4.781 4.470 -0.000 0.000 0.277 144 S C -1.263 173.255 174.600 -0.137 0.000 1.315 144 S CA -1.322 56.831 58.200 -0.079 0.000 1.050 144 S CB 1.140 64.309 63.200 -0.053 0.000 0.918 144 S HN 0.105 nan 8.310 nan 0.000 0.497 145 P HA -0.072 nan 4.420 nan 0.000 0.225 145 P C 0.494 177.690 177.300 -0.173 0.000 1.148 145 P CA 1.034 64.064 63.100 -0.115 0.000 0.779 145 P CB 0.037 31.698 31.700 -0.065 0.000 0.780 146 K N -0.090 120.183 120.400 -0.210 0.000 2.365 146 K HA 0.003 4.323 4.320 -0.000 0.000 0.199 146 K C 1.712 177.875 176.600 -0.728 0.000 1.045 146 K CA 1.263 57.358 56.287 -0.319 0.000 0.962 146 K CB -0.086 32.314 32.500 -0.166 0.000 0.759 146 K HN 0.202 nan 8.250 nan 0.000 0.469 147 V N -1.944 117.551 119.914 -0.699 0.000 3.548 147 V HA 0.280 4.400 4.120 -0.000 0.000 0.279 147 V C 0.497 176.337 176.094 -0.423 0.000 1.446 147 V CA -0.528 61.258 62.300 -0.856 0.000 1.023 147 V CB -0.362 30.954 31.823 -0.845 0.000 0.820 147 V HN 0.148 nan 8.190 nan 0.000 0.438 148 I N -2.884 117.513 120.570 -0.289 0.000 3.002 148 I HA 0.807 4.977 4.170 -0.000 0.000 0.310 148 I C -2.974 173.054 176.117 -0.149 0.000 1.087 148 I CA -2.820 58.365 61.300 -0.192 0.000 1.017 148 I CB 1.641 39.531 38.000 -0.184 0.000 1.226 148 I HN -0.204 nan 8.210 nan 0.000 0.443 149 P HA 0.144 nan 4.420 nan 0.000 0.269 149 P C -0.132 177.124 177.300 -0.073 0.000 1.209 149 P CA -0.024 63.026 63.100 -0.083 0.000 0.776 149 P CB 0.603 32.261 31.700 -0.070 0.000 0.876 150 E N 0.747 120.916 120.200 -0.051 0.000 2.150 150 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 150 E C 0.108 176.696 176.600 -0.020 0.000 0.985 150 E CA 1.134 57.513 56.400 -0.036 0.000 0.814 150 E CB 0.037 29.722 29.700 -0.025 0.000 0.752 150 E HN 0.543 nan 8.360 nan 0.000 0.466 151 Q N 0.740 120.532 119.800 -0.014 0.000 2.674 151 Q HA 0.238 4.577 4.340 -0.000 0.000 0.249 151 Q C -2.536 173.472 176.000 0.013 0.000 1.011 151 Q CA -1.735 54.071 55.803 0.006 0.000 0.734 151 Q CB 1.722 30.466 28.738 0.011 0.000 1.201 151 Q HN -0.006 nan 8.270 nan 0.000 0.498 152 P HA 0.030 nan 4.420 nan 0.000 0.280 152 P C -0.505 176.863 177.300 0.113 0.000 1.244 152 P CA -0.582 62.541 63.100 0.038 0.000 0.784 152 P CB 0.806 32.508 31.700 0.003 0.000 0.913 153 E N 5.185 125.453 120.200 0.113 0.000 2.498 153 E HA -0.012 4.338 4.350 -0.000 0.000 0.252 153 E C -1.636 175.081 176.600 0.195 0.000 1.025 153 E CA -1.169 55.318 56.400 0.145 0.000 0.938 153 E CB -0.104 29.695 29.700 0.166 0.000 0.947 153 E HN 0.265 nan 8.360 nan 0.000 0.478 154 P HA -0.176 nan 4.420 nan 0.000 0.216 154 P C 0.656 177.911 177.300 -0.074 0.000 1.150 154 P CA 1.895 64.994 63.100 -0.001 0.000 0.843 154 P CB 0.091 31.783 31.700 -0.013 0.000 0.787 155 T N -6.315 108.259 114.554 0.033 0.000 3.145 155 T HA 0.176 4.526 4.350 -0.000 0.000 0.255 155 T C 0.227 174.999 174.700 0.120 0.000 1.039 155 T CA -0.159 61.953 62.100 0.020 0.000 0.928 155 T CB -0.636 68.233 68.868 0.002 0.000 1.029 155 T HN -0.142 nan 8.240 nan 0.000 0.554 156 F N 1.403 121.383 119.950 0.051 0.000 2.619 156 F HA 0.447 4.974 4.527 -0.000 0.000 0.382 156 F C -0.038 175.862 175.800 0.166 0.000 1.466 156 F CA -2.743 55.317 58.000 0.101 0.000 1.137 156 F CB -0.049 39.001 39.000 0.085 0.000 1.205 156 F HN -0.002 nan 8.300 nan 0.000 0.525 157 Y N -0.095 120.249 120.300 0.074 0.000 2.384 157 Y HA -0.175 4.375 4.550 -0.000 0.000 0.289 157 Y C 2.469 178.340 175.900 -0.048 0.000 1.152 157 Y CA 1.314 59.244 58.100 -0.282 0.000 1.258 157 Y CB -0.812 36.989 38.460 -1.099 0.000 0.979 157 Y HN 0.135 nan 8.280 nan 0.000 0.549 158 S N -0.618 115.338 115.700 0.425 0.000 2.382 158 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 158 S C 2.179 176.860 174.600 0.135 0.000 1.027 158 S CA 1.256 59.713 58.200 0.427 0.000 0.991 158 S CB -0.125 63.399 63.200 0.540 0.000 0.823 158 S HN 0.450 nan 8.310 nan 0.000 0.469 159 R N 1.022 121.389 120.500 -0.221 0.000 2.062 159 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 159 R C 1.915 178.040 176.300 -0.291 0.000 1.128 159 R CA 1.181 56.979 56.100 -0.502 0.000 0.960 159 R CB -0.043 29.482 30.300 -1.292 0.000 0.855 159 R HN 0.285 nan 8.270 nan 0.000 0.432 160 E N 0.021 120.074 120.200 -0.245 0.000 2.076 160 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 160 E C 1.732 178.197 176.600 -0.225 0.000 0.979 160 E CA 0.929 57.199 56.400 -0.216 0.000 0.807 160 E CB 0.097 29.677 29.700 -0.199 0.000 0.761 160 E HN 0.343 nan 8.360 nan 0.000 0.454 161 M N -0.014 119.447 119.600 -0.232 0.000 2.382 161 M HA 0.114 4.593 4.480 -0.000 0.000 0.247 161 M C 1.619 177.938 176.300 0.030 0.000 1.104 161 M CA 0.154 55.352 55.300 -0.170 0.000 1.030 161 M CB 0.683 33.106 32.600 -0.296 0.000 1.424 161 M HN -0.097 nan 8.290 nan 0.000 0.486 162 V N -1.206 118.740 119.914 0.053 0.000 3.278 162 V HA 0.292 4.412 4.120 -0.000 0.000 0.215 162 V C 2.238 178.316 176.094 -0.028 0.000 1.287 162 V CA 0.950 63.302 62.300 0.086 0.000 1.302 162 V CB -0.821 31.134 31.823 0.221 0.000 1.228 162 V HN 0.259 nan 8.190 nan 0.000 0.523 163 A N 0.557 123.322 122.820 -0.093 0.000 1.865 163 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 163 A C 2.123 179.580 177.584 -0.212 0.000 1.191 163 A CA 2.245 54.127 52.037 -0.260 0.000 0.623 163 A CB -0.664 18.138 19.000 -0.330 0.000 0.826 163 A HN 0.463 nan 8.150 nan 0.000 0.444 164 I N 0.374 120.849 120.570 -0.157 0.000 2.091 164 I HA -0.196 3.974 4.170 -0.000 0.000 0.239 164 I C -0.444 175.668 176.117 -0.009 0.000 1.061 164 I CA 1.931 63.172 61.300 -0.098 0.000 1.317 164 I CB -1.103 36.847 38.000 -0.084 0.000 1.031 164 I HN 0.283 nan 8.210 nan 0.000 0.401 165 P HA -0.111 nan 4.420 nan 0.000 0.223 165 P C 1.698 178.983 177.300 -0.024 0.000 1.151 165 P CA 1.654 64.733 63.100 -0.034 0.000 0.787 165 P CB -0.190 31.457 31.700 -0.089 0.000 0.788 166 S N 0.562 116.225 115.700 -0.063 0.000 2.356 166 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 166 S C 2.222 176.757 174.600 -0.109 0.000 1.032 166 S CA 1.369 59.518 58.200 -0.085 0.000 1.005 166 S CB -1.510 61.610 63.200 -0.133 0.000 0.867 166 S HN 0.137 nan 8.310 nan 0.000 0.449 167 A N 2.319 125.044 122.820 -0.158 0.000 1.883 167 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 167 A C 2.221 179.702 177.584 -0.172 0.000 1.186 167 A CA 1.666 53.579 52.037 -0.207 0.000 0.624 167 A CB -1.384 17.447 19.000 -0.281 0.000 0.822 167 A HN 0.754 nan 8.150 nan 0.000 0.444 168 H N -0.479 118.515 119.070 -0.127 0.000 2.352 168 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 168 H C 2.121 177.446 175.328 -0.005 0.000 1.097 168 H CA 1.799 57.788 56.048 -0.098 0.000 1.311 168 H CB -0.267 29.348 29.762 -0.245 0.000 1.377 168 H HN 0.418 nan 8.280 nan 0.000 0.504 169 L N 0.086 121.368 121.223 0.099 0.000 2.056 169 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 169 L C 2.954 179.842 176.870 0.030 0.000 1.078 169 L CA 0.853 55.747 54.840 0.090 0.000 0.749 169 L CB -0.464 41.627 42.059 0.054 0.000 0.901 169 L HN 0.203 nan 8.230 nan 0.000 0.433 170 A N 0.038 122.839 122.820 -0.031 0.000 1.948 170 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 170 A C 2.409 179.968 177.584 -0.041 0.000 1.177 170 A CA 1.873 53.871 52.037 -0.065 0.000 0.636 170 A CB -0.689 18.241 19.000 -0.115 0.000 0.815 170 A HN 0.434 nan 8.150 nan 0.000 0.449 171 A N -2.208 120.597 122.820 -0.025 0.000 2.119 171 A HA 0.373 4.693 4.320 -0.000 0.000 0.217 171 A C 1.820 179.421 177.584 0.028 0.000 1.153 171 A CA 1.484 53.516 52.037 -0.008 0.000 0.692 171 A CB -0.722 18.266 19.000 -0.019 0.000 0.799 171 A HN 1.943 nan 8.150 nan 0.000 0.458 172 G N -2.351 106.481 108.800 0.055 0.000 2.154 172 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.186 172 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.186 172 G C 0.014 174.955 174.900 0.069 0.000 1.000 172 G CA -0.152 44.973 45.100 0.041 0.000 0.664 172 G HN 0.615 nan 8.290 nan 0.000 0.513 173 F N 2.776 122.725 119.950 -0.002 0.000 2.571 173 F HA 0.473 5.000 4.527 -0.000 0.000 0.384 173 F C -1.372 174.405 175.800 -0.038 0.000 1.058 173 F CA -1.381 56.615 58.000 -0.007 0.000 1.200 173 F CB 0.605 39.617 39.000 0.020 0.000 1.077 173 F HN -0.002 nan 8.300 nan 0.000 0.558 174 P HA -0.084 nan 4.420 nan 0.000 0.263 174 P C 0.633 177.847 177.300 -0.143 0.000 1.195 174 P CA 0.027 62.962 63.100 -0.275 0.000 0.762 174 P CB 0.655 32.130 31.700 -0.375 0.000 0.799 175 L N 4.712 125.894 121.223 -0.068 0.000 2.021 175 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 175 L C 1.934 178.544 176.870 -0.434 0.000 1.074 175 L CA 2.665 57.450 54.840 -0.090 0.000 0.760 175 L CB -1.386 40.679 42.059 0.010 0.000 0.889 175 L HN 0.420 nan 8.230 nan 0.000 0.433 176 S N -2.023 113.341 115.700 -0.559 0.000 2.603 176 S HA -0.062 4.408 4.470 -0.000 0.000 0.229 176 S C 1.384 175.692 174.600 -0.488 0.000 0.972 176 S CA 0.794 58.439 58.200 -0.926 0.000 0.935 176 S CB -0.588 62.381 63.200 -0.385 0.000 0.769 176 S HN 0.678 nan 8.310 nan 0.000 0.536 177 E N 0.745 120.787 120.200 -0.263 0.000 2.481 177 E HA 0.080 4.430 4.350 -0.000 0.000 0.198 177 E C 1.648 178.338 176.600 0.149 0.000 1.027 177 E CA 0.381 56.745 56.400 -0.060 0.000 0.900 177 E CB 0.592 30.178 29.700 -0.190 0.000 0.993 177 E HN 0.610 nan 8.360 nan 0.000 0.482 178 V N -2.277 117.684 119.914 0.079 0.000 3.041 178 V HA 0.260 4.380 4.120 -0.000 0.000 0.260 178 V C 0.840 176.954 176.094 0.034 0.000 1.105 178 V CA 0.966 63.304 62.300 0.063 0.000 1.125 178 V CB -0.126 31.714 31.823 0.028 0.000 0.730 178 V HN 0.178 nan 8.190 nan 0.000 0.479 179 G N 0.719 109.548 108.800 0.049 0.000 2.345 179 G HA2 0.257 4.217 3.960 -0.000 0.000 0.285 179 G HA3 0.257 4.217 3.960 -0.000 0.000 0.285 179 G C -0.564 174.428 174.900 0.152 0.000 1.297 179 G CA -0.658 44.491 45.100 0.081 0.000 0.875 179 G HN 0.764 nan 8.290 nan 0.000 0.506 180 R N 0.392 120.978 120.500 0.144 0.000 2.694 180 R HA 0.469 4.808 4.340 -0.000 0.000 0.268 180 R C -2.344 174.099 176.300 0.238 0.000 1.061 180 R CA -0.780 55.419 56.100 0.164 0.000 1.133 180 R CB 0.650 31.006 30.300 0.093 0.000 1.020 180 R HN 0.344 nan 8.270 nan 0.000 0.475 181 P HA 0.100 nan 4.420 nan 0.000 0.275 181 P C -0.729 176.543 177.300 -0.045 0.000 1.228 181 P CA -0.194 62.904 63.100 -0.002 0.000 0.786 181 P CB 0.780 32.461 31.700 -0.032 0.000 0.927 182 L N 2.175 123.324 121.223 -0.123 0.000 2.296 182 L HA 0.342 4.682 4.340 -0.000 0.000 0.286 182 L C 0.943 177.770 176.870 -0.071 0.000 1.023 182 L CA -0.712 54.073 54.840 -0.091 0.000 0.812 182 L CB 1.104 43.101 42.059 -0.104 0.000 1.223 182 L HN 0.326 nan 8.230 nan 0.000 0.421 183 E N 1.067 121.227 120.200 -0.066 0.000 2.373 183 E HA -0.083 4.267 4.350 -0.000 0.000 0.267 183 E C 0.298 176.883 176.600 -0.024 0.000 1.032 183 E CA -0.064 56.332 56.400 -0.007 0.000 0.889 183 E CB 1.074 30.807 29.700 0.056 0.000 0.984 183 E HN 0.523 nan 8.360 nan 0.000 0.425 184 D N 1.488 121.949 120.400 0.103 0.000 2.203 184 D HA -0.264 4.376 4.640 -0.000 0.000 0.199 184 D C 1.645 177.985 176.300 0.067 0.000 0.997 184 D CA 1.580 55.659 54.000 0.133 0.000 0.863 184 D CB 0.119 41.038 40.800 0.198 0.000 0.928 184 D HN 0.645 nan 8.370 nan 0.000 0.458 185 H N -0.543 118.541 119.070 0.024 0.000 2.547 185 H HA 0.101 4.657 4.556 -0.000 0.000 0.272 185 H C 1.191 176.521 175.328 0.002 0.000 0.989 185 H CA 0.920 56.974 56.048 0.010 0.000 1.214 185 H CB -0.122 29.647 29.762 0.011 0.000 1.389 185 H HN 0.331 nan 8.280 nan 0.000 0.577 186 E N 0.974 120.916 120.200 -0.430 0.000 2.385 186 E HA 0.165 4.515 4.350 -0.000 0.000 0.194 186 E C 0.298 176.810 176.600 -0.145 0.000 1.013 186 E CA -0.134 56.082 56.400 -0.308 0.000 0.866 186 E CB 0.502 30.005 29.700 -0.327 0.000 0.832 186 E HN 0.445 nan 8.360 nan 0.000 0.500 187 I N 2.207 122.699 120.570 -0.130 0.000 2.452 187 I HA 0.012 4.182 4.170 -0.000 0.000 0.287 187 I C 0.032 176.100 176.117 -0.083 0.000 1.079 187 I CA -0.409 60.820 61.300 -0.118 0.000 1.387 187 I CB 0.909 38.800 38.000 -0.182 0.000 1.404 187 I HN -0.214 nan 8.210 nan 0.000 0.522 188 V N 7.290 127.165 119.914 -0.065 0.000 2.583 188 V HA 0.270 4.390 4.120 -0.000 0.000 0.287 188 V C 0.358 176.412 176.094 -0.067 0.000 1.051 188 V CA -0.206 62.072 62.300 -0.038 0.000 1.010 188 V CB 1.194 33.014 31.823 -0.005 0.000 0.988 188 V HN 0.649 nan 8.190 nan 0.000 0.478 189 R N 2.928 123.389 120.500 -0.065 0.000 2.854 189 R HA 0.682 5.022 4.340 -0.000 0.000 0.271 189 R C -0.709 175.562 176.300 -0.049 0.000 0.996 189 R CA -0.540 55.471 56.100 -0.149 0.000 0.961 189 R CB 1.594 31.786 30.300 -0.180 0.000 1.182 189 R HN 0.628 nan 8.270 nan 0.000 0.479 190 F N -0.962 118.982 119.950 -0.009 0.000 2.440 190 F HA 0.525 5.052 4.527 -0.000 0.000 0.328 190 F C 0.229 176.028 175.800 -0.002 0.000 1.070 190 F CA -1.122 56.876 58.000 -0.004 0.000 1.011 190 F CB 0.698 39.695 39.000 -0.005 0.000 1.226 190 F HN 0.184 nan 8.300 nan 0.000 0.491 191 N N 2.057 120.941 118.700 0.306 0.000 2.492 191 N HA 0.123 4.863 4.740 -0.000 0.000 0.262 191 N C -0.801 174.885 175.510 0.293 0.000 1.202 191 N CA -0.008 53.165 53.050 0.204 0.000 0.926 191 N CB 0.530 39.093 38.487 0.127 0.000 1.078 191 N HN 0.551 nan 8.380 nan 0.000 0.454 192 R N 2.822 123.425 120.500 0.172 0.000 2.360 192 R HA 0.332 4.672 4.340 -0.000 0.000 0.318 192 R C -2.064 174.291 176.300 0.092 0.000 0.950 192 R CA -1.463 54.736 56.100 0.165 0.000 0.837 192 R CB 1.378 31.754 30.300 0.127 0.000 1.165 192 R HN 0.439 nan 8.270 nan 0.000 0.458 193 P HA 0.073 nan 4.420 nan 0.000 0.267 193 P C -0.446 176.880 177.300 0.043 0.000 1.209 193 P CA -0.158 62.971 63.100 0.049 0.000 0.763 193 P CB 0.949 32.671 31.700 0.036 0.000 0.816 194 A N 3.543 126.383 122.820 0.034 0.000 2.366 194 A HA 0.241 4.561 4.320 -0.000 0.000 0.250 194 A C 0.138 177.738 177.584 0.027 0.000 1.099 194 A CA -0.501 51.553 52.037 0.028 0.000 0.794 194 A CB 0.202 19.213 19.000 0.019 0.000 1.056 194 A HN 0.430 nan 8.150 nan 0.000 0.499 195 V N 2.376 122.306 119.914 0.026 0.000 2.432 195 V HA 0.217 4.337 4.120 -0.000 0.000 0.271 195 V C 0.114 176.217 176.094 0.015 0.000 1.046 195 V CA -0.237 62.078 62.300 0.024 0.000 0.945 195 V CB 0.708 32.548 31.823 0.030 0.000 0.992 195 V HN 0.886 nan 8.190 nan 0.000 0.471 196 E N 3.459 123.667 120.200 0.014 0.000 2.250 196 E HA 0.476 4.826 4.350 -0.000 0.000 0.265 196 E C -0.631 175.974 176.600 0.008 0.000 1.033 196 E CA -0.698 55.708 56.400 0.010 0.000 0.888 196 E CB 1.380 31.086 29.700 0.010 0.000 1.151 196 E HN 0.499 nan 8.360 nan 0.000 0.412 197 Q N 1.050 120.853 119.800 0.005 0.000 2.309 197 Q HA 0.440 4.780 4.340 -0.000 0.000 0.264 197 Q C -1.112 174.890 176.000 0.003 0.000 1.008 197 Q CA -0.438 55.367 55.803 0.003 0.000 0.853 197 Q CB 1.847 30.585 28.738 0.000 0.000 1.314 197 Q HN 0.318 nan 8.270 nan 0.000 0.448 198 D N 0.414 120.816 120.400 0.003 0.000 2.419 198 D HA 0.415 5.055 4.640 -0.000 0.000 0.219 198 D C 0.216 176.517 176.300 0.002 0.000 1.349 198 D CA 0.840 54.842 54.000 0.003 0.000 0.964 198 D CB 0.868 41.671 40.800 0.004 0.000 1.463 198 D HN 0.670 nan 8.370 nan 0.000 0.573 199 G N 3.404 112.205 108.800 0.001 0.000 2.552 199 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.265 199 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.265 199 G C 0.111 175.011 174.900 -0.001 0.000 1.234 199 G CA -0.231 44.869 45.100 0.000 0.000 0.944 199 G HN 0.466 nan 8.290 nan 0.000 0.568 200 E N 1.641 121.840 120.200 -0.001 0.000 2.338 200 E HA 0.513 4.863 4.350 -0.000 0.000 0.231 200 E C 0.540 177.140 176.600 -0.001 0.000 1.231 200 E CA 0.659 57.058 56.400 -0.002 0.000 1.490 200 E CB 0.115 29.814 29.700 -0.003 0.000 1.360 200 E HN 1.028 nan 8.360 nan 0.000 0.435 201 A N 1.038 123.858 122.820 0.001 0.000 2.359 201 A HA 0.535 4.854 4.320 -0.000 0.000 0.303 201 A C -0.341 177.245 177.584 0.004 0.000 1.066 201 A CA -0.680 51.359 52.037 0.003 0.000 0.730 201 A CB 0.764 19.767 19.000 0.006 0.000 1.211 201 A HN 0.269 nan 8.150 nan 0.000 0.439 202 L N 2.768 123.994 121.223 0.004 0.000 2.433 202 L HA 0.246 4.586 4.340 -0.000 0.000 0.275 202 L C -0.278 176.599 176.870 0.012 0.000 1.128 202 L CA -0.226 54.618 54.840 0.008 0.000 0.875 202 L CB 0.713 42.776 42.059 0.008 0.000 1.171 202 L HN 0.435 nan 8.230 nan 0.000 0.463 203 V N 3.777 123.699 119.914 0.013 0.000 2.439 203 V HA 0.707 4.826 4.120 -0.000 0.000 0.282 203 V C 0.692 176.798 176.094 0.019 0.000 1.039 203 V CA 0.073 62.382 62.300 0.016 0.000 0.913 203 V CB 1.107 32.938 31.823 0.014 0.000 0.983 203 V HN 0.958 nan 8.190 nan 0.000 0.460 204 G N 3.354 112.166 108.800 0.020 0.000 3.137 204 G HA2 0.708 4.668 3.960 -0.000 0.000 0.196 204 G HA3 0.708 4.668 3.960 -0.000 0.000 0.196 204 G C -1.249 173.662 174.900 0.018 0.000 1.135 204 G CA -0.316 44.797 45.100 0.021 0.000 0.803 204 G HN 0.647 nan 8.290 nan 0.000 0.619 205 V N -1.049 118.872 119.914 0.013 0.000 3.204 205 V HA 0.503 4.623 4.120 -0.000 0.000 0.298 205 V C -0.971 175.125 176.094 0.003 0.000 1.328 205 V CA -0.633 61.673 62.300 0.009 0.000 1.035 205 V CB 2.199 34.026 31.823 0.006 0.000 1.095 205 V HN 0.599 nan 8.190 nan 0.000 0.442 206 V N 3.875 123.793 119.914 0.008 0.000 2.455 206 V HA 0.262 4.382 4.120 -0.000 0.000 0.273 206 V C 1.263 177.355 176.094 -0.003 0.000 1.045 206 V CA 0.920 63.225 62.300 0.008 0.000 0.976 206 V CB 1.085 32.916 31.823 0.014 0.000 0.993 206 V HN 1.096 nan 8.190 nan 0.000 0.475 207 S N 3.262 118.958 115.700 -0.007 0.000 2.492 207 S HA 0.549 5.019 4.470 -0.000 0.000 0.218 207 S C 0.555 175.153 174.600 -0.002 0.000 1.016 207 S CA 0.358 58.543 58.200 -0.025 0.000 0.916 207 S CB 0.417 63.567 63.200 -0.083 0.000 0.791 207 S HN 1.261 nan 8.310 nan 0.000 0.513 208 A N 0.706 123.540 122.820 0.024 0.000 2.599 208 A HA 0.616 4.936 4.320 -0.000 0.000 0.294 208 A C -1.454 176.027 177.584 -0.172 0.000 1.055 208 A CA -0.818 51.192 52.037 -0.045 0.000 0.683 208 A CB 0.618 19.607 19.000 -0.018 0.000 1.278 208 A HN 0.207 nan 8.150 nan 0.000 0.412 209 I N 1.894 122.297 120.570 -0.279 0.000 2.315 209 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 209 I C -0.294 175.332 176.117 -0.818 0.000 1.006 209 I CA -0.149 60.856 61.300 -0.492 0.000 1.265 209 I CB 1.096 38.845 38.000 -0.419 0.000 1.387 209 I HN 0.746 nan 8.210 nan 0.000 0.475 210 D N 6.755 126.636 120.400 -0.866 0.000 2.352 210 D HA 0.110 4.750 4.640 -0.000 0.000 0.245 210 D C -0.043 175.964 176.300 -0.490 0.000 1.224 210 D CA 0.071 53.571 54.000 -0.832 0.000 0.879 210 D CB 0.320 40.552 40.800 -0.946 0.000 1.057 210 D HN 0.278 nan 8.370 nan 0.000 0.491 211 H N 4.165 123.104 119.070 -0.218 0.000 2.481 211 H HA 0.256 4.811 4.556 -0.000 0.000 0.339 211 H C -1.490 173.597 175.328 -0.402 0.000 1.131 211 H CA -1.626 54.321 56.048 -0.168 0.000 1.301 211 H CB 1.270 30.967 29.762 -0.107 0.000 1.476 211 H HN 0.452 nan 8.280 nan 0.000 0.529 212 P HA 0.092 nan 4.420 nan 0.000 0.254 212 P C 0.375 177.568 177.300 -0.180 0.000 1.494 212 P CA 0.114 63.086 63.100 -0.214 0.000 0.961 212 P CB -0.119 31.415 31.700 -0.277 0.000 1.493 213 F N 0.433 120.394 119.950 0.019 0.000 2.335 213 F HA 0.296 4.823 4.527 -0.000 0.000 0.296 213 F C 1.967 177.585 175.800 -0.304 0.000 1.091 213 F CA 0.936 58.869 58.000 -0.112 0.000 1.399 213 F CB -1.119 37.778 39.000 -0.172 0.000 1.067 213 F HN 0.147 nan 8.300 nan 0.000 0.520 214 G N 0.660 109.214 108.800 -0.411 0.000 2.142 214 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.225 214 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.225 214 G C -0.325 174.319 174.900 -0.426 0.000 1.015 214 G CA -0.402 44.151 45.100 -0.911 0.000 0.716 214 G HN 0.264 nan 8.290 nan 0.000 0.508 215 N N -0.199 118.355 118.700 -0.244 0.000 2.514 215 N HA 0.449 5.188 4.740 -0.000 0.000 0.277 215 N C 0.182 175.603 175.510 -0.149 0.000 1.126 215 N CA -0.208 52.800 53.050 -0.070 0.000 0.978 215 N CB 1.946 40.540 38.487 0.179 0.000 1.106 215 N HN 0.092 nan 8.380 nan 0.000 0.461 216 V N 2.782 122.691 119.914 -0.008 0.000 2.348 216 V HA 0.225 4.345 4.120 -0.000 0.000 0.270 216 V C -0.591 175.616 176.094 0.187 0.000 1.037 216 V CA -0.673 61.622 62.300 -0.007 0.000 0.872 216 V CB 0.077 31.864 31.823 -0.060 0.000 1.002 216 V HN 0.512 nan 8.190 nan 0.000 0.464 217 W N 3.677 124.919 121.300 -0.097 0.000 2.429 217 W HA 0.621 5.281 4.660 -0.000 0.000 0.314 217 W C 0.691 177.127 176.519 -0.139 0.000 1.062 217 W CA -1.007 56.267 57.345 -0.119 0.000 1.211 217 W CB 1.544 30.945 29.460 -0.097 0.000 1.305 217 W HN 0.661 nan 8.180 nan 0.000 0.476 218 T N -0.706 113.872 114.554 0.040 0.000 2.923 218 T HA 0.218 4.568 4.350 -0.000 0.000 0.281 218 T C 0.899 175.516 174.700 -0.138 0.000 0.995 218 T CA -0.649 61.437 62.100 -0.025 0.000 0.985 218 T CB 1.276 70.138 68.868 -0.009 0.000 1.114 218 T HN 0.374 nan 8.240 nan 0.000 0.548 219 N N -0.205 118.437 118.700 -0.098 0.000 2.398 219 N HA 0.038 4.778 4.740 -0.000 0.000 0.188 219 N C 0.058 175.637 175.510 0.116 0.000 1.122 219 N CA -0.129 52.846 53.050 -0.124 0.000 0.866 219 N CB -0.618 37.835 38.487 -0.056 0.000 0.970 219 N HN 0.701 nan 8.380 nan 0.000 0.462 220 I N 1.760 122.413 120.570 0.139 0.000 2.406 220 I HA 0.024 4.194 4.170 -0.000 0.000 0.293 220 I C 0.561 176.820 176.117 0.236 0.000 1.101 220 I CA -0.334 61.064 61.300 0.163 0.000 1.334 220 I CB -0.150 37.890 38.000 0.066 0.000 1.421 220 I HN 0.130 nan 8.210 nan 0.000 0.513 221 H N 5.240 124.371 119.070 0.101 0.000 2.615 221 H HA 0.118 4.673 4.556 -0.000 0.000 0.363 221 H C 1.487 176.704 175.328 -0.185 0.000 1.148 221 H CA -0.080 55.865 56.048 -0.171 0.000 1.401 221 H CB 0.911 30.553 29.762 -0.199 0.000 1.461 221 H HN 0.529 nan 8.280 nan 0.000 0.588 222 R N 1.013 121.449 120.500 -0.107 0.000 2.119 222 R HA -0.205 4.135 4.340 -0.000 0.000 0.246 222 R C 1.707 178.012 176.300 0.008 0.000 1.146 222 R CA 2.374 58.440 56.100 -0.058 0.000 0.962 222 R CB -0.670 29.552 30.300 -0.129 0.000 0.863 222 R HN 0.859 nan 8.270 nan 0.000 0.442 223 T N -1.552 113.051 114.554 0.082 0.000 2.881 223 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 223 T C 1.230 175.888 174.700 -0.069 0.000 1.068 223 T CA 1.437 63.486 62.100 -0.086 0.000 1.131 223 T CB -0.256 68.453 68.868 -0.264 0.000 0.871 223 T HN 0.284 nan 8.240 nan 0.000 0.479 224 D N 1.388 121.773 120.400 -0.025 0.000 2.137 224 D HA 0.094 4.734 4.640 -0.000 0.000 0.202 224 D C 2.227 178.512 176.300 -0.026 0.000 0.970 224 D CA 0.653 54.643 54.000 -0.017 0.000 0.837 224 D CB -0.245 40.567 40.800 0.021 0.000 0.981 224 D HN 0.372 nan 8.370 nan 0.000 0.475 225 L N 0.963 122.166 121.223 -0.033 0.000 2.056 225 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 225 L C 2.281 179.115 176.870 -0.060 0.000 1.078 225 L CA 1.105 55.914 54.840 -0.052 0.000 0.749 225 L CB -0.470 41.542 42.059 -0.079 0.000 0.901 225 L HN -0.007 nan 8.230 nan 0.000 0.433 226 E N 0.294 120.452 120.200 -0.068 0.000 2.160 226 E HA -0.277 4.072 4.350 -0.000 0.000 0.195 226 E C 2.102 178.669 176.600 -0.055 0.000 0.991 226 E CA 1.112 57.470 56.400 -0.069 0.000 0.810 226 E CB -0.040 29.615 29.700 -0.075 0.000 0.742 226 E HN 0.359 nan 8.360 nan 0.000 0.466 227 K N 0.596 120.966 120.400 -0.050 0.000 2.217 227 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 227 K C 1.838 178.419 176.600 -0.033 0.000 1.051 227 K CA 0.938 57.201 56.287 -0.041 0.000 0.952 227 K CB 0.067 32.543 32.500 -0.040 0.000 0.736 227 K HN 0.056 nan 8.250 nan 0.000 0.453 228 A N 0.307 123.107 122.820 -0.033 0.000 2.218 228 A HA 0.213 4.533 4.320 -0.000 0.000 0.209 228 A C 1.005 178.572 177.584 -0.029 0.000 1.168 228 A CA 0.656 52.677 52.037 -0.027 0.000 0.804 228 A CB -0.223 18.763 19.000 -0.024 0.000 0.834 228 A HN 0.463 nan 8.150 nan 0.000 0.482 229 G N -0.437 108.341 108.800 -0.036 0.000 2.370 229 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.268 229 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.268 229 G C -0.272 174.604 174.900 -0.041 0.000 1.122 229 G CA 0.206 45.285 45.100 -0.036 0.000 0.963 229 G HN 0.533 nan 8.290 nan 0.000 0.500 230 I N 0.820 121.356 120.570 -0.058 0.000 2.476 230 I HA 0.599 4.769 4.170 -0.000 0.000 0.281 230 I C 0.862 176.908 176.117 -0.119 0.000 1.040 230 I CA -0.256 61.002 61.300 -0.070 0.000 1.094 230 I CB 1.501 39.465 38.000 -0.061 0.000 1.219 230 I HN 0.289 nan 8.210 nan 0.000 0.450 231 G N 3.723 112.452 108.800 -0.119 0.000 3.175 231 G HA2 0.482 4.442 3.960 -0.000 0.000 0.255 231 G HA3 0.482 4.442 3.960 -0.000 0.000 0.255 231 G C -1.263 173.542 174.900 -0.157 0.000 1.352 231 G CA -0.564 44.413 45.100 -0.205 0.000 1.037 231 G HN 0.264 nan 8.290 nan 0.000 0.556 232 Y N 0.453 120.741 120.300 -0.021 0.000 2.677 232 Y HA 0.356 4.906 4.550 -0.000 0.000 0.335 232 Y C 1.394 177.288 175.900 -0.011 0.000 1.162 232 Y CA 1.290 59.380 58.100 -0.017 0.000 1.483 232 Y CB 0.595 39.042 38.460 -0.022 0.000 1.209 232 Y HN 0.968 nan 8.280 nan 0.000 0.528 233 G N 1.542 110.436 108.800 0.157 0.000 2.151 233 G HA2 0.032 3.992 3.960 -0.000 0.000 0.140 233 G HA3 0.032 3.992 3.960 -0.000 0.000 0.140 233 G C -0.218 174.715 174.900 0.054 0.000 1.020 233 G CA -0.430 44.724 45.100 0.090 0.000 0.688 233 G HN 0.960 nan 8.290 nan 0.000 0.500 234 A N 0.541 123.388 122.820 0.044 0.000 2.271 234 A HA 0.838 5.158 4.320 -0.000 0.000 0.317 234 A C 0.521 178.123 177.584 0.030 0.000 1.245 234 A CA -0.516 51.536 52.037 0.025 0.000 0.857 234 A CB 0.513 19.516 19.000 0.006 0.000 1.175 234 A HN 0.387 nan 8.150 nan 0.000 0.512 235 R N 0.864 121.382 120.500 0.030 0.000 2.538 235 R HA 0.393 4.733 4.340 -0.000 0.000 0.282 235 R C -0.834 175.484 176.300 0.031 0.000 1.009 235 R CA 0.778 56.899 56.100 0.034 0.000 1.063 235 R CB -0.020 30.299 30.300 0.031 0.000 0.945 235 R HN 0.644 nan 8.270 nan 0.000 0.414 236 L N 2.552 123.800 121.223 0.041 0.000 2.410 236 L HA 0.485 4.825 4.340 -0.000 0.000 0.270 236 L C -0.062 176.840 176.870 0.054 0.000 0.983 236 L CA -0.689 54.175 54.840 0.040 0.000 0.822 236 L CB 2.155 44.236 42.059 0.037 0.000 1.285 236 L HN 0.464 nan 8.230 nan 0.000 0.409 237 R N 3.426 123.954 120.500 0.045 0.000 2.280 237 R HA 0.469 4.809 4.340 -0.000 0.000 0.326 237 R C -1.404 174.934 176.300 0.062 0.000 1.080 237 R CA -0.701 55.430 56.100 0.053 0.000 1.002 237 R CB 0.753 31.072 30.300 0.031 0.000 1.136 237 R HN 0.470 nan 8.270 nan 0.000 0.509 238 L N 3.953 125.237 121.223 0.102 0.000 2.280 238 L HA 0.440 4.779 4.340 -0.000 0.000 0.287 238 L C -1.028 175.942 176.870 0.167 0.000 1.023 238 L CA 0.152 55.060 54.840 0.113 0.000 0.819 238 L CB 1.979 44.098 42.059 0.100 0.000 1.212 238 L HN 0.450 nan 8.230 nan 0.000 0.420 239 T N 6.282 120.901 114.554 0.108 0.000 2.829 239 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 239 T C -0.214 174.550 174.700 0.107 0.000 0.990 239 T CA -0.369 61.788 62.100 0.095 0.000 1.028 239 T CB 1.008 69.898 68.868 0.037 0.000 0.951 239 T HN 0.465 nan 8.240 nan 0.000 0.460 240 L N 2.207 123.509 121.223 0.131 0.000 2.342 240 L HA 0.452 4.792 4.340 -0.000 0.000 0.271 240 L C 0.768 177.682 176.870 0.073 0.000 1.008 240 L CA -0.763 54.147 54.840 0.116 0.000 0.818 240 L CB 1.370 43.536 42.059 0.178 0.000 1.296 240 L HN 0.635 nan 8.230 nan 0.000 0.427 241 D N 1.756 122.192 120.400 0.060 0.000 3.006 241 D HA -0.220 4.420 4.640 -0.000 0.000 0.208 241 D C 1.021 177.339 176.300 0.030 0.000 1.116 241 D CA 1.914 55.942 54.000 0.046 0.000 0.998 241 D CB -0.515 40.317 40.800 0.054 0.000 1.124 241 D HN 1.114 nan 8.370 nan 0.000 0.413 242 G N -2.221 106.595 108.800 0.026 0.000 2.132 242 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.234 242 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.234 242 G C 0.921 175.823 174.900 0.003 0.000 0.989 242 G CA 1.072 46.181 45.100 0.014 0.000 0.676 242 G HN 1.318 nan 8.290 nan 0.000 0.522 243 V N -3.662 116.251 119.914 -0.003 0.000 3.110 243 V HA 0.441 4.561 4.120 -0.000 0.000 0.233 243 V C 1.134 177.190 176.094 -0.062 0.000 1.550 243 V CA -0.061 62.224 62.300 -0.025 0.000 1.186 243 V CB -0.053 31.759 31.823 -0.019 0.000 1.052 243 V HN 0.211 nan 8.190 nan 0.000 0.452 244 L N 4.660 125.844 121.223 -0.066 0.000 2.342 244 L HA 0.438 4.778 4.340 -0.000 0.000 0.285 244 L C -2.427 174.310 176.870 -0.223 0.000 1.095 244 L CA -1.088 53.647 54.840 -0.174 0.000 0.843 244 L CB 1.166 43.142 42.059 -0.137 0.000 1.201 244 L HN 0.220 nan 8.230 nan 0.000 0.445 245 P HA 0.537 nan 4.420 nan 0.000 0.283 245 P C -1.152 175.796 177.300 -0.587 0.000 1.271 245 P CA -0.444 62.496 63.100 -0.266 0.000 0.841 245 P CB 1.243 32.843 31.700 -0.166 0.000 1.122 246 F N -0.917 119.017 119.950 -0.028 0.000 2.631 246 F HA 0.451 4.978 4.527 -0.000 0.000 0.308 246 F C 0.095 175.896 175.800 0.002 0.000 1.097 246 F CA -0.461 57.531 58.000 -0.015 0.000 0.952 246 F CB 2.448 41.444 39.000 -0.007 0.000 1.307 246 F HN 0.193 nan 8.300 nan 0.000 0.450 247 E N 1.443 121.763 120.200 0.200 0.000 2.278 247 E HA 0.820 5.170 4.350 -0.000 0.000 0.272 247 E C -1.448 175.219 176.600 0.113 0.000 0.890 247 E CA -0.961 55.512 56.400 0.121 0.000 0.770 247 E CB 2.540 32.281 29.700 0.068 0.000 1.212 247 E HN 0.749 nan 8.360 nan 0.000 0.415 248 A N 3.354 126.231 122.820 0.094 0.000 2.583 248 A HA 0.595 4.914 4.320 -0.000 0.000 0.292 248 A C -2.934 174.694 177.584 0.073 0.000 1.045 248 A CA -1.205 50.884 52.037 0.085 0.000 0.672 248 A CB 1.387 20.448 19.000 0.102 0.000 1.283 248 A HN 0.338 nan 8.150 nan 0.000 0.419 249 P HA 0.406 nan 4.420 nan 0.000 0.274 249 P C -0.519 176.836 177.300 0.091 0.000 1.246 249 P CA -0.320 62.821 63.100 0.069 0.000 0.795 249 P CB 0.662 32.400 31.700 0.063 0.000 1.006 250 L N 2.317 123.599 121.223 0.097 0.000 2.361 250 L HA 0.287 4.627 4.340 -0.000 0.000 0.278 250 L C 0.307 177.350 176.870 0.287 0.000 1.113 250 L CA 0.927 55.857 54.840 0.150 0.000 0.849 250 L CB -0.386 41.706 42.059 0.055 0.000 1.155 250 L HN 0.541 nan 8.230 nan 0.000 0.452 251 T N 2.042 116.762 114.554 0.276 0.000 2.907 251 T HA 0.584 4.933 4.350 -0.000 0.000 0.292 251 T C -2.203 172.505 174.700 0.014 0.000 1.043 251 T CA -1.728 60.441 62.100 0.115 0.000 1.003 251 T CB 1.695 70.578 68.868 0.024 0.000 1.084 251 T HN 0.315 nan 8.240 nan 0.000 0.483 252 P HA 0.100 nan 4.420 nan 0.000 0.216 252 P C 0.619 177.745 177.300 -0.290 0.000 1.153 252 P CA 0.929 63.771 63.100 -0.430 0.000 0.848 252 P CB 0.149 31.517 31.700 -0.554 0.000 0.787 253 T N -3.511 110.837 114.554 -0.343 0.000 2.804 253 T HA 0.384 4.734 4.350 -0.000 0.000 0.290 253 T C 0.258 174.655 174.700 -0.505 0.000 1.099 253 T CA -0.662 61.096 62.100 -0.569 0.000 1.011 253 T CB 0.202 68.823 68.868 -0.411 0.000 1.291 253 T HN -0.326 nan 8.240 nan 0.000 0.523 254 F N 1.160 120.941 119.950 -0.282 0.000 2.161 254 F HA 0.088 4.615 4.527 -0.000 0.000 0.300 254 F C 2.694 178.419 175.800 -0.126 0.000 1.089 254 F CA 1.146 59.010 58.000 -0.226 0.000 1.282 254 F CB -1.084 37.764 39.000 -0.253 0.000 1.010 254 F HN 0.618 nan 8.300 nan 0.000 0.485 255 A N -0.398 122.444 122.820 0.037 0.000 2.172 255 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 255 A C 1.546 179.126 177.584 -0.007 0.000 1.154 255 A CA 1.436 53.481 52.037 0.014 0.000 0.701 255 A CB -0.702 18.294 19.000 -0.008 0.000 0.789 255 A HN 0.282 nan 8.150 nan 0.000 0.465 256 D N -0.110 120.273 120.400 -0.030 0.000 2.336 256 D HA 0.203 4.843 4.640 -0.000 0.000 0.229 256 D C 1.518 177.822 176.300 0.006 0.000 1.061 256 D CA 0.853 54.836 54.000 -0.028 0.000 0.875 256 D CB 0.208 40.971 40.800 -0.061 0.000 0.904 256 D HN 0.485 nan 8.370 nan 0.000 0.525 257 A N 0.032 122.869 122.820 0.027 0.000 2.195 257 A HA 0.470 4.790 4.320 -0.000 0.000 0.210 257 A C 1.644 179.251 177.584 0.037 0.000 1.165 257 A CA 1.009 53.074 52.037 0.046 0.000 0.806 257 A CB 0.177 19.219 19.000 0.069 0.000 0.847 257 A HN 0.288 nan 8.150 nan 0.000 0.482 258 G N -0.198 108.617 108.800 0.026 0.000 2.833 258 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.260 258 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.260 258 G C -0.221 174.693 174.900 0.023 0.000 1.412 258 G CA -0.008 45.105 45.100 0.021 0.000 0.986 258 G HN 0.402 nan 8.290 nan 0.000 0.556 259 E N 1.269 121.485 120.200 0.026 0.000 2.413 259 E HA 0.310 4.659 4.350 -0.000 0.000 0.263 259 E C 0.947 177.563 176.600 0.026 0.000 1.015 259 E CA -0.164 56.251 56.400 0.025 0.000 0.916 259 E CB 0.578 30.295 29.700 0.028 0.000 0.947 259 E HN 0.474 nan 8.360 nan 0.000 0.440 260 I N 1.552 122.134 120.570 0.019 0.000 2.821 260 I HA -0.139 4.031 4.170 -0.000 0.000 0.294 260 I C 1.567 177.697 176.117 0.022 0.000 1.210 260 I CA 1.521 62.829 61.300 0.014 0.000 1.430 260 I CB -0.089 37.915 38.000 0.007 0.000 1.356 260 I HN 0.841 nan 8.210 nan 0.000 0.563 261 G N 4.036 112.849 108.800 0.022 0.000 2.234 261 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.235 261 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.235 261 G C 0.271 175.210 174.900 0.064 0.000 0.997 261 G CA -0.471 44.653 45.100 0.040 0.000 0.623 261 G HN 0.558 nan 8.290 nan 0.000 0.514 262 N N 1.167 119.904 118.700 0.062 0.000 2.453 262 N HA 0.396 5.135 4.740 -0.000 0.000 0.253 262 N C 0.717 176.283 175.510 0.094 0.000 1.252 262 N CA -0.202 52.895 53.050 0.079 0.000 0.917 262 N CB 0.429 38.956 38.487 0.066 0.000 1.117 262 N HN 0.201 nan 8.380 nan 0.000 0.442 263 I N 1.070 121.709 120.570 0.115 0.000 2.471 263 I HA 0.199 4.368 4.170 -0.000 0.000 0.286 263 I C 0.624 176.817 176.117 0.125 0.000 1.079 263 I CA -0.608 60.766 61.300 0.123 0.000 1.398 263 I CB -0.611 37.486 38.000 0.162 0.000 1.403 263 I HN 0.387 nan 8.210 nan 0.000 0.530 264 A N 8.036 130.951 122.820 0.159 0.000 2.342 264 A HA 0.835 5.155 4.320 -0.000 0.000 0.323 264 A C -0.510 177.247 177.584 0.288 0.000 1.125 264 A CA -0.552 51.605 52.037 0.201 0.000 0.785 264 A CB 1.118 20.239 19.000 0.202 0.000 1.221 264 A HN 0.619 nan 8.150 nan 0.000 0.463 265 I N 2.972 123.688 120.570 0.244 0.000 2.389 265 I HA 0.542 4.712 4.170 -0.000 0.000 0.288 265 I C -0.627 175.639 176.117 0.249 0.000 0.999 265 I CA -0.520 60.898 61.300 0.197 0.000 1.129 265 I CB 1.216 39.269 38.000 0.088 0.000 1.288 265 I HN 0.843 nan 8.210 nan 0.000 0.444 266 Y N 4.444 124.759 120.300 0.025 0.000 2.728 266 Y HA 0.773 5.323 4.550 -0.000 0.000 0.330 266 Y C -1.747 174.141 175.900 -0.019 0.000 1.234 266 Y CA -1.525 56.583 58.100 0.013 0.000 1.070 266 Y CB 1.140 39.551 38.460 -0.081 0.000 1.300 266 Y HN 0.199 nan 8.280 nan 0.000 0.467 267 L N 3.384 124.639 121.223 0.052 0.000 2.287 267 L HA 0.420 4.760 4.340 -0.000 0.000 0.287 267 L C -0.554 176.319 176.870 0.005 0.000 1.022 267 L CA -0.913 53.859 54.840 -0.113 0.000 0.814 267 L CB 1.092 43.083 42.059 -0.114 0.000 1.217 267 L HN 0.764 nan 8.230 nan 0.000 0.420 268 N N 0.619 119.206 118.700 -0.187 0.000 2.294 268 N HA -0.027 4.713 4.740 -0.000 0.000 0.248 268 N C 0.934 176.381 175.510 -0.105 0.000 1.300 268 N CA -0.189 52.812 53.050 -0.083 0.000 0.925 268 N CB 0.223 38.394 38.487 -0.526 0.000 1.188 268 N HN 0.559 nan 8.380 nan 0.000 0.512 269 S N -1.786 113.892 115.700 -0.037 0.000 2.653 269 S HA -0.005 4.465 4.470 -0.000 0.000 0.233 269 S C 0.685 175.267 174.600 -0.030 0.000 0.970 269 S CA -0.021 58.186 58.200 0.012 0.000 0.947 269 S CB -0.518 62.753 63.200 0.117 0.000 0.771 269 S HN 0.601 nan 8.310 nan 0.000 0.538 270 R N -0.197 120.205 120.500 -0.163 0.000 2.446 270 R HA 0.357 4.697 4.340 -0.000 0.000 0.254 270 R C 1.351 177.466 176.300 -0.309 0.000 0.918 270 R CA 0.411 56.432 56.100 -0.132 0.000 1.069 270 R CB 0.043 30.302 30.300 -0.067 0.000 1.194 270 R HN 0.517 nan 8.270 nan 0.000 0.534 271 G N 1.066 109.647 108.800 -0.365 0.000 2.144 271 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 271 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 271 G C -0.471 173.994 174.900 -0.724 0.000 0.988 271 G CA -0.360 44.424 45.100 -0.526 0.000 0.659 271 G HN 0.229 nan 8.290 nan 0.000 0.522 272 Y N -0.786 119.227 120.300 -0.479 0.000 2.387 272 Y HA 0.641 5.191 4.550 -0.000 0.000 0.330 272 Y C 0.671 176.335 175.900 -0.393 0.000 1.133 272 Y CA -1.190 56.646 58.100 -0.441 0.000 1.152 272 Y CB 1.366 39.566 38.460 -0.434 0.000 1.215 272 Y HN 0.228 nan 8.280 nan 0.000 0.466 273 L N 2.476 123.639 121.223 -0.101 0.000 2.584 273 L HA 0.242 4.582 4.340 -0.000 0.000 0.272 273 L C -0.450 176.298 176.870 -0.203 0.000 1.195 273 L CA 0.837 55.587 54.840 -0.150 0.000 0.920 273 L CB -0.559 41.458 42.059 -0.070 0.000 1.173 273 L HN 0.564 nan 8.230 nan 0.000 0.489 274 S N 5.330 120.803 115.700 -0.378 0.000 2.627 274 S HA 0.712 5.182 4.470 -0.000 0.000 0.283 274 S C -1.029 173.355 174.600 -0.360 0.000 1.127 274 S CA -0.630 57.321 58.200 -0.416 0.000 0.863 274 S CB 1.753 64.500 63.200 -0.755 0.000 1.121 274 S HN 0.729 nan 8.310 nan 0.000 0.479 275 I N 1.007 121.504 120.570 -0.121 0.000 2.619 275 I HA 0.802 4.971 4.170 -0.000 0.000 0.292 275 I C -0.947 175.268 176.117 0.164 0.000 1.100 275 I CA -0.389 60.916 61.300 0.009 0.000 1.043 275 I CB 1.507 39.411 38.000 -0.161 0.000 1.239 275 I HN 0.860 nan 8.210 nan 0.000 0.420 276 A N 6.670 129.670 122.820 0.300 0.000 2.567 276 A HA 0.819 5.139 4.320 -0.000 0.000 0.289 276 A C -1.332 176.316 177.584 0.106 0.000 1.177 276 A CA -0.789 51.387 52.037 0.233 0.000 0.694 276 A CB 1.733 21.001 19.000 0.446 0.000 1.292 276 A HN 0.712 nan 8.150 nan 0.000 0.425 277 R N 0.119 120.621 120.500 0.003 0.000 2.732 277 R HA 0.403 4.743 4.340 -0.000 0.000 0.278 277 R C -0.715 175.537 176.300 -0.080 0.000 0.976 277 R CA -0.855 55.245 56.100 -0.001 0.000 0.963 277 R CB 1.228 31.528 30.300 0.000 0.000 1.150 277 R HN 0.717 nan 8.270 nan 0.000 0.478 278 N N 1.375 120.070 118.700 -0.009 0.000 2.406 278 N HA 0.076 4.816 4.740 -0.000 0.000 0.265 278 N C -0.107 175.353 175.510 -0.083 0.000 1.203 278 N CA 0.927 53.962 53.050 -0.024 0.000 0.945 278 N CB 0.573 39.086 38.487 0.042 0.000 1.165 278 N HN 0.757 nan 8.380 nan 0.000 0.485 279 A N 1.565 124.274 122.820 -0.185 0.000 2.826 279 A HA -0.004 4.316 4.320 -0.000 0.000 0.274 279 A C 0.333 177.864 177.584 -0.089 0.000 1.443 279 A CA 1.344 53.295 52.037 -0.143 0.000 0.833 279 A CB -2.006 16.951 19.000 -0.071 0.000 1.023 279 A HN 1.159 nan 8.150 nan 0.000 0.600 280 A N -1.273 121.484 122.820 -0.104 0.000 2.564 280 A HA 0.879 5.199 4.320 -0.000 0.000 0.288 280 A C -0.023 177.519 177.584 -0.069 0.000 1.164 280 A CA 0.299 52.306 52.037 -0.050 0.000 0.712 280 A CB 0.853 19.841 19.000 -0.019 0.000 1.303 280 A HN 1.195 nan 8.150 nan 0.000 0.418 281 S N 0.203 115.876 115.700 -0.044 0.000 2.437 281 S HA 0.411 4.881 4.470 -0.000 0.000 0.305 281 S C 0.628 175.176 174.600 -0.087 0.000 1.109 281 S CA -0.440 57.695 58.200 -0.107 0.000 1.099 281 S CB 1.330 64.479 63.200 -0.085 0.000 1.004 281 S HN 0.698 nan 8.310 nan 0.000 0.475 282 L N 4.326 125.480 121.223 -0.115 0.000 2.121 282 L HA 0.265 4.605 4.340 -0.000 0.000 0.200 282 L C 2.296 179.179 176.870 0.022 0.000 1.077 282 L CA 1.825 56.666 54.840 0.001 0.000 0.766 282 L CB -1.098 40.929 42.059 -0.053 0.000 0.931 282 L HN 0.759 nan 8.230 nan 0.000 0.452 283 A N -1.099 121.612 122.820 -0.181 0.000 1.877 283 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 283 A C 2.128 179.690 177.584 -0.037 0.000 1.186 283 A CA 1.874 53.828 52.037 -0.138 0.000 0.620 283 A CB -1.044 17.775 19.000 -0.302 0.000 0.822 283 A HN 0.528 nan 8.150 nan 0.000 0.443 284 Y N 0.023 120.288 120.300 -0.057 0.000 2.145 284 Y HA -0.060 4.490 4.550 -0.000 0.000 0.286 284 Y C -0.047 175.728 175.900 -0.209 0.000 1.145 284 Y CA 1.186 59.193 58.100 -0.156 0.000 1.148 284 Y CB -2.221 36.165 38.460 -0.122 0.000 0.981 284 Y HN 0.299 nan 8.280 nan 0.000 0.507 285 P HA -0.137 nan 4.420 nan 0.000 0.220 285 P C 0.491 177.660 177.300 -0.219 0.000 1.148 285 P CA 1.644 64.623 63.100 -0.201 0.000 0.803 285 P CB -0.180 31.273 31.700 -0.410 0.000 0.782 286 Y N -3.548 116.860 120.300 0.180 0.000 2.507 286 Y HA 0.226 4.776 4.550 -0.000 0.000 0.254 286 Y C 0.222 176.297 175.900 0.292 0.000 1.171 286 Y CA -0.562 57.672 58.100 0.223 0.000 1.238 286 Y CB -1.297 37.274 38.460 0.185 0.000 1.148 286 Y HN -0.028 nan 8.280 nan 0.000 0.525 287 H N -0.254 118.936 119.070 0.201 0.000 2.592 287 H HA -0.171 4.385 4.556 -0.000 0.000 0.323 287 H C -0.482 174.942 175.328 0.159 0.000 1.117 287 H CA 0.043 56.190 56.048 0.164 0.000 1.120 287 H CB -1.831 28.003 29.762 0.119 0.000 1.561 287 H HN 0.300 nan 8.280 nan 0.000 0.409 288 L N 0.721 122.072 121.223 0.213 0.000 2.371 288 L HA 0.340 4.680 4.340 -0.000 0.000 0.272 288 L C 0.653 177.586 176.870 0.106 0.000 1.124 288 L CA -0.118 54.814 54.840 0.153 0.000 0.816 288 L CB 0.823 42.957 42.059 0.124 0.000 1.129 288 L HN 0.127 nan 8.230 nan 0.000 0.448 289 K N 2.359 122.811 120.400 0.087 0.000 2.464 289 K HA 0.211 4.531 4.320 -0.000 0.000 0.253 289 K C -0.815 175.809 176.600 0.040 0.000 0.933 289 K CA -0.824 55.505 56.287 0.071 0.000 0.801 289 K CB 2.212 34.763 32.500 0.086 0.000 1.271 289 K HN 0.530 nan 8.250 nan 0.000 0.430 290 E N 0.569 120.785 120.200 0.026 0.000 2.729 290 E HA -0.023 4.327 4.350 -0.000 0.000 0.246 290 E C 0.462 177.071 176.600 0.015 0.000 0.984 290 E CA 1.398 57.804 56.400 0.010 0.000 0.951 290 E CB -0.170 29.534 29.700 0.007 0.000 0.914 290 E HN 0.802 nan 8.360 nan 0.000 0.509 291 G N 3.856 112.663 108.800 0.011 0.000 2.255 291 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.196 291 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.196 291 G C 0.301 175.213 174.900 0.020 0.000 0.998 291 G CA -0.028 45.078 45.100 0.011 0.000 0.656 291 G HN 0.528 nan 8.290 nan 0.000 0.490 292 M N 2.671 122.288 119.600 0.029 0.000 2.248 292 M HA 0.392 4.872 4.480 -0.000 0.000 0.337 292 M C 1.308 177.626 176.300 0.030 0.000 1.121 292 M CA 0.297 55.619 55.300 0.036 0.000 1.155 292 M CB 0.826 33.457 32.600 0.050 0.000 1.514 292 M HN 0.494 nan 8.290 nan 0.000 0.452 293 S N 1.738 117.456 115.700 0.030 0.000 2.560 293 S HA 0.464 4.934 4.470 -0.000 0.000 0.284 293 S C -0.186 174.434 174.600 0.033 0.000 1.327 293 S CA -0.885 57.332 58.200 0.027 0.000 1.055 293 S CB 0.603 63.818 63.200 0.025 0.000 0.868 293 S HN 0.757 nan 8.310 nan 0.000 0.506 294 A N 2.812 125.650 122.820 0.029 0.000 2.545 294 A HA 0.558 4.878 4.320 -0.000 0.000 0.300 294 A C -0.026 177.575 177.584 0.029 0.000 1.252 294 A CA -0.819 51.237 52.037 0.033 0.000 0.753 294 A CB 0.620 19.634 19.000 0.025 0.000 1.144 294 A HN 0.879 nan 8.150 nan 0.000 0.457 295 R N 2.086 122.606 120.500 0.034 0.000 2.312 295 R HA 0.668 5.008 4.340 -0.000 0.000 0.311 295 R C -1.592 174.727 176.300 0.032 0.000 1.004 295 R CA -0.234 55.883 56.100 0.028 0.000 0.902 295 R CB 1.487 31.802 30.300 0.025 0.000 1.073 295 R HN 0.533 nan 8.270 nan 0.000 0.457 296 V N 4.898 124.826 119.914 0.023 0.000 2.638 296 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 296 V C -1.457 174.646 176.094 0.015 0.000 1.052 296 V CA -0.331 61.982 62.300 0.022 0.000 0.885 296 V CB 1.848 33.679 31.823 0.014 0.000 0.999 296 V HN 1.034 nan 8.190 nan 0.000 0.424 297 E N 5.765 125.975 120.200 0.017 0.000 2.343 297 E HA 0.783 5.133 4.350 -0.000 0.000 0.278 297 E C -0.637 175.970 176.600 0.012 0.000 0.910 297 E CA -0.796 55.611 56.400 0.011 0.000 0.757 297 E CB 2.161 31.867 29.700 0.010 0.000 1.218 297 E HN 0.880 nan 8.360 nan 0.000 0.435 298 A N 0.000 122.824 122.820 0.007 0.000 2.254 298 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 298 A CA 0.000 52.041 52.037 0.007 0.000 0.836 298 A CB 0.000 19.000 19.000 0.001 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486