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_F 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 0.000 176.294 176.300 -0.010 0.000 0.893 8 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 8 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 9 P HA 0.390 nan 4.420 nan 0.000 0.284 9 P C -0.434 176.844 177.300 -0.037 0.000 1.253 9 P CA -0.181 62.896 63.100 -0.037 0.000 0.800 9 P CB 1.242 32.913 31.700 -0.049 0.000 0.961 10 I N 2.404 122.943 120.570 -0.051 0.000 2.545 10 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 10 I C -0.094 175.943 176.117 -0.133 0.000 1.040 10 I CA -0.868 60.407 61.300 -0.043 0.000 1.068 10 I CB 2.061 40.094 38.000 0.055 0.000 1.251 10 I HN 0.158 nan 8.210 nan 0.000 0.424 11 I N 4.899 125.390 120.570 -0.132 0.000 2.389 11 I HA 0.533 4.703 4.170 -0.000 0.000 0.288 11 I C -0.015 176.043 176.117 -0.097 0.000 0.999 11 I CA -0.550 60.642 61.300 -0.181 0.000 1.129 11 I CB 1.850 39.726 38.000 -0.206 0.000 1.288 11 I HN 0.588 nan 8.210 nan 0.000 0.444 12 A N 6.850 129.563 122.820 -0.178 0.000 2.274 12 A HA 0.631 4.951 4.320 -0.000 0.000 0.309 12 A C -1.094 176.596 177.584 0.177 0.000 1.226 12 A CA -0.210 51.813 52.037 -0.023 0.000 0.853 12 A CB 0.472 19.330 19.000 -0.238 0.000 1.146 12 A HN 0.513 nan 8.150 nan 0.000 0.518 13 F N 4.153 124.129 119.950 0.043 0.000 2.449 13 F HA 0.647 5.174 4.527 -0.000 0.000 0.342 13 F C -0.582 175.240 175.800 0.035 0.000 1.127 13 F CA -1.693 56.358 58.000 0.085 0.000 0.975 13 F CB 1.791 40.881 39.000 0.150 0.000 1.146 13 F HN 0.475 nan 8.300 nan 0.000 0.444 14 M N 6.518 126.166 119.600 0.080 0.000 2.204 14 M HA 0.450 4.930 4.480 -0.000 0.000 0.293 14 M C -1.300 174.944 176.300 -0.093 0.000 0.994 14 M CA 0.023 55.240 55.300 -0.139 0.000 0.925 14 M CB 1.434 34.060 32.600 0.044 0.000 1.577 14 M HN 0.770 nan 8.290 nan 0.000 0.439 15 S N 2.671 118.285 115.700 -0.143 0.000 2.720 15 S HA 0.647 5.117 4.470 -0.000 0.000 0.287 15 S C -0.517 174.114 174.600 0.051 0.000 1.168 15 S CA -0.532 57.679 58.200 0.019 0.000 0.832 15 S CB 1.812 65.004 63.200 -0.013 0.000 1.166 15 S HN 0.665 nan 8.310 nan 0.000 0.493 16 D N 0.024 120.453 120.400 0.049 0.000 2.525 16 D HA 0.199 4.839 4.640 -0.000 0.000 0.229 16 D C 1.013 177.296 176.300 -0.029 0.000 1.202 16 D CA -0.311 53.680 54.000 -0.015 0.000 0.828 16 D CB -0.490 40.257 40.800 -0.088 0.000 1.008 16 D HN 0.459 nan 8.370 nan 0.000 0.493 17 L N 0.187 121.418 121.223 0.013 0.000 2.478 17 L HA 0.223 4.563 4.340 -0.000 0.000 0.223 17 L C 1.318 178.156 176.870 -0.054 0.000 1.140 17 L CA 0.612 55.444 54.840 -0.013 0.000 0.842 17 L CB -0.595 41.480 42.059 0.026 0.000 0.953 17 L HN 0.359 nan 8.230 nan 0.000 0.452 18 G N 0.110 108.887 108.800 -0.039 0.000 2.814 18 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.677 18 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.677 18 G C 0.359 175.230 174.900 -0.049 0.000 1.429 18 G CA -0.124 44.951 45.100 -0.043 0.000 0.868 18 G HN 0.224 nan 8.290 nan 0.000 0.553 19 T N -3.733 110.799 114.554 -0.036 0.000 3.129 19 T HA 0.411 4.761 4.350 -0.000 0.000 0.267 19 T C 1.616 176.296 174.700 -0.033 0.000 1.018 19 T CA 1.322 63.403 62.100 -0.032 0.000 0.903 19 T CB 0.228 69.090 68.868 -0.011 0.000 1.067 19 T HN 1.807 nan 8.240 nan 0.000 0.549 20 T N -0.844 113.687 114.554 -0.038 0.000 3.092 20 T HA 0.355 4.705 4.350 -0.000 0.000 0.258 20 T C 0.084 174.767 174.700 -0.029 0.000 1.031 20 T CA 0.005 62.085 62.100 -0.033 0.000 0.925 20 T CB -0.101 68.745 68.868 -0.037 0.000 1.036 20 T HN 0.591 nan 8.240 nan 0.000 0.544 21 D N 0.333 120.716 120.400 -0.028 0.000 3.344 21 D HA 0.225 4.865 4.640 -0.000 0.000 0.308 21 D C -0.135 176.163 176.300 -0.003 0.000 1.356 21 D CA -0.300 53.689 54.000 -0.018 0.000 0.998 21 D CB -0.064 40.719 40.800 -0.028 0.000 1.370 21 D HN 0.014 nan 8.370 nan 0.000 0.610 22 D N -0.978 119.431 120.400 0.016 0.000 2.395 22 D HA 0.102 4.742 4.640 -0.000 0.000 0.213 22 D C 0.717 177.077 176.300 0.100 0.000 1.110 22 D CA -0.072 53.956 54.000 0.047 0.000 0.835 22 D CB 0.096 40.925 40.800 0.049 0.000 0.965 22 D HN 0.171 nan 8.370 nan 0.000 0.505 23 S N 0.320 116.082 115.700 0.102 0.000 2.359 23 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 23 S C 2.152 176.929 174.600 0.295 0.000 1.035 23 S CA 1.100 59.456 58.200 0.260 0.000 1.018 23 S CB -0.255 63.016 63.200 0.119 0.000 0.876 23 S HN 0.212 nan 8.310 nan 0.000 0.448 24 V N 1.858 121.838 119.914 0.110 0.000 2.515 24 V HA -0.120 3.999 4.120 -0.000 0.000 0.250 24 V C 2.588 178.778 176.094 0.161 0.000 1.058 24 V CA 1.454 63.807 62.300 0.088 0.000 1.064 24 V CB -1.184 30.486 31.823 -0.255 0.000 0.675 24 V HN 0.538 nan 8.190 nan 0.000 0.461 25 A N -0.663 122.225 122.820 0.113 0.000 1.930 25 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 25 A C 2.189 179.835 177.584 0.103 0.000 1.175 25 A CA 1.679 53.781 52.037 0.108 0.000 0.627 25 A CB -0.383 18.663 19.000 0.076 0.000 0.815 25 A HN 0.613 nan 8.150 nan 0.000 0.443 26 Q N -0.750 119.118 119.800 0.114 0.000 2.020 26 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 26 Q C 2.388 178.386 176.000 -0.002 0.000 0.982 26 Q CA 1.809 57.654 55.803 0.071 0.000 0.838 26 Q CB -0.531 28.284 28.738 0.127 0.000 0.899 26 Q HN 0.768 nan 8.270 nan 0.000 0.423 27 C N 0.997 120.297 119.300 0.000 0.000 2.413 27 C HA -0.147 4.312 4.460 -0.000 0.000 0.276 27 C C 2.485 177.414 174.990 -0.102 0.000 1.236 27 C CA 0.793 59.761 59.018 -0.084 0.000 1.735 27 C CB -0.775 26.989 27.740 0.040 0.000 2.031 27 C HN 0.464 nan 8.230 nan 0.000 0.474 28 K N 0.558 120.971 120.400 0.021 0.000 2.057 28 K HA -0.075 4.244 4.320 -0.000 0.000 0.207 28 K C 2.277 178.954 176.600 0.127 0.000 1.049 28 K CA 1.575 57.892 56.287 0.049 0.000 0.931 28 K CB -0.537 32.097 32.500 0.223 0.000 0.714 28 K HN 0.611 nan 8.250 nan 0.000 0.440 29 G N 1.458 110.328 108.800 0.117 0.000 2.440 29 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 29 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 29 G C 1.472 176.399 174.900 0.045 0.000 1.154 29 G CA 0.696 45.862 45.100 0.110 0.000 0.767 29 G HN 0.106 nan 8.290 nan 0.000 0.552 30 L N -0.249 120.953 121.223 -0.036 0.000 2.056 30 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 30 L C 3.126 179.911 176.870 -0.141 0.000 1.078 30 L CA 0.918 55.703 54.840 -0.091 0.000 0.749 30 L CB -0.353 41.630 42.059 -0.127 0.000 0.901 30 L HN 0.238 nan 8.230 nan 0.000 0.433 31 M N -1.291 118.190 119.600 -0.197 0.000 2.082 31 M HA -0.270 4.210 4.480 -0.000 0.000 0.258 31 M C 2.354 178.489 176.300 -0.276 0.000 1.071 31 M CA 2.124 57.238 55.300 -0.310 0.000 1.103 31 M CB -0.679 31.648 32.600 -0.455 0.000 1.307 31 M HN 0.114 nan 8.290 nan 0.000 0.409 32 Y N 0.042 120.283 120.300 -0.099 0.000 2.352 32 Y HA -0.134 4.416 4.550 -0.000 0.000 0.292 32 Y C 2.746 178.599 175.900 -0.079 0.000 1.136 32 Y CA 1.198 59.253 58.100 -0.075 0.000 1.227 32 Y CB -0.732 37.699 38.460 -0.049 0.000 0.991 32 Y HN 0.246 nan 8.280 nan 0.000 0.545 33 S N 0.127 115.850 115.700 0.039 0.000 2.355 33 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 33 S C 2.028 176.582 174.600 -0.076 0.000 1.031 33 S CA 1.433 59.623 58.200 -0.016 0.000 0.993 33 S CB -0.442 62.738 63.200 -0.033 0.000 0.859 33 S HN 0.373 nan 8.310 nan 0.000 0.453 34 I N 0.152 120.628 120.570 -0.157 0.000 2.233 34 I HA -0.068 4.102 4.170 -0.000 0.000 0.243 34 I C 1.144 177.149 176.117 -0.188 0.000 1.093 34 I CA 0.594 61.740 61.300 -0.257 0.000 1.380 34 I CB -0.005 37.700 38.000 -0.492 0.000 1.067 34 I HN 0.291 nan 8.210 nan 0.000 0.413 35 C N 2.311 121.516 119.300 -0.158 0.000 2.317 35 C HA 0.369 4.829 4.460 -0.000 0.000 0.306 35 C C -1.085 173.882 174.990 -0.038 0.000 1.087 35 C CA -1.923 57.032 59.018 -0.105 0.000 1.529 35 C CB -0.199 27.460 27.740 -0.135 0.000 1.880 35 C HN 0.109 nan 8.230 nan 0.000 0.417 36 P HA -0.136 nan 4.420 nan 0.000 0.214 36 P C 0.279 177.634 177.300 0.092 0.000 1.163 36 P CA 1.673 64.801 63.100 0.047 0.000 0.889 36 P CB 0.041 31.754 31.700 0.021 0.000 0.790 37 D N -1.224 119.210 120.400 0.056 0.000 3.071 37 D HA 0.164 4.804 4.640 -0.000 0.000 0.259 37 D C -0.063 176.274 176.300 0.061 0.000 1.331 37 D CA -0.534 53.510 54.000 0.072 0.000 0.861 37 D CB -0.648 40.176 40.800 0.041 0.000 1.059 37 D HN -0.062 nan 8.370 nan 0.000 0.486 38 V N 0.233 120.176 119.914 0.050 0.000 2.953 38 V HA 0.347 4.467 4.120 -0.000 0.000 0.304 38 V C 0.063 176.186 176.094 0.047 0.000 1.073 38 V CA -0.031 62.251 62.300 -0.030 0.000 1.064 38 V CB 1.634 33.344 31.823 -0.189 0.000 1.047 38 V HN 0.441 nan 8.190 nan 0.000 0.478 39 T N 5.045 119.610 114.554 0.019 0.000 2.770 39 T HA 0.492 4.842 4.350 -0.000 0.000 0.283 39 T C -0.555 174.155 174.700 0.016 0.000 0.988 39 T CA -0.318 61.831 62.100 0.082 0.000 0.957 39 T CB 1.237 70.161 68.868 0.093 0.000 0.930 39 T HN 0.469 nan 8.240 nan 0.000 0.443 40 V N 4.147 124.083 119.914 0.036 0.000 2.407 40 V HA 0.400 4.520 4.120 -0.000 0.000 0.278 40 V C 0.011 176.198 176.094 0.155 0.000 1.037 40 V CA -0.692 61.622 62.300 0.023 0.000 0.900 40 V CB 1.409 33.202 31.823 -0.050 0.000 0.983 40 V HN 0.697 nan 8.190 nan 0.000 0.459 41 V N 4.164 124.187 119.914 0.181 0.000 2.357 41 V HA 0.354 4.474 4.120 -0.000 0.000 0.284 41 V C -0.261 175.982 176.094 0.249 0.000 1.018 41 V CA -0.795 61.646 62.300 0.235 0.000 0.841 41 V CB 1.655 33.678 31.823 0.332 0.000 0.991 41 V HN 0.802 nan 8.190 nan 0.000 0.437 42 D N 3.713 124.249 120.400 0.227 0.000 2.348 42 D HA 0.235 4.875 4.640 -0.000 0.000 0.253 42 D C 0.801 177.129 176.300 0.047 0.000 1.161 42 D CA 0.024 54.119 54.000 0.159 0.000 0.876 42 D CB 2.415 43.333 40.800 0.197 0.000 1.160 42 D HN 0.226 nan 8.370 nan 0.000 0.459 43 V N 1.993 121.870 119.914 -0.061 0.000 2.298 43 V HA -0.033 4.086 4.120 -0.000 0.000 0.226 43 V C 1.017 176.987 176.094 -0.206 0.000 1.053 43 V CA 0.850 63.111 62.300 -0.065 0.000 1.029 43 V CB -0.210 31.601 31.823 -0.021 0.000 0.659 43 V HN 0.868 nan 8.190 nan 0.000 0.470 44 C N -1.707 117.370 119.300 -0.370 0.000 3.288 44 C HA 0.648 5.108 4.460 -0.000 0.000 0.318 44 C C 0.060 174.712 174.990 -0.563 0.000 1.356 44 C CA -0.596 58.179 59.018 -0.404 0.000 1.359 44 C CB 1.152 28.669 27.740 -0.373 0.000 1.688 44 C HN 0.631 nan 8.230 nan 0.000 0.467 45 H N 0.535 119.525 119.070 -0.135 0.000 2.885 45 H HA 0.225 4.781 4.556 -0.000 0.000 0.254 45 H C 1.128 176.394 175.328 -0.103 0.000 1.185 45 H CA 0.855 56.820 56.048 -0.138 0.000 1.029 45 H CB 0.683 30.352 29.762 -0.155 0.000 1.743 45 H HN 0.872 nan 8.280 nan 0.000 0.632 46 S N 0.189 115.877 115.700 -0.020 0.000 2.663 46 S HA 0.132 4.602 4.470 -0.000 0.000 0.243 46 S C 0.844 175.434 174.600 -0.016 0.000 1.009 46 S CA -0.717 57.463 58.200 -0.034 0.000 0.988 46 S CB -0.237 62.923 63.200 -0.066 0.000 0.896 46 S HN 0.296 nan 8.310 nan 0.000 0.502 47 M N 0.883 120.507 119.600 0.040 0.000 2.232 47 M HA 0.341 4.821 4.480 -0.000 0.000 0.321 47 M C -0.314 175.966 176.300 -0.034 0.000 1.101 47 M CA 0.145 55.502 55.300 0.096 0.000 1.181 47 M CB -0.457 32.247 32.600 0.173 0.000 1.432 47 M HN -0.053 nan 8.290 nan 0.000 0.457 48 T N 3.225 117.752 114.554 -0.044 0.000 2.829 48 T HA 0.200 4.550 4.350 -0.000 0.000 0.293 48 T C -2.284 172.272 174.700 -0.239 0.000 0.970 48 T CA -0.454 61.571 62.100 -0.124 0.000 1.168 48 T CB -0.482 68.344 68.868 -0.069 0.000 0.911 48 T HN 0.508 nan 8.240 nan 0.000 0.535 49 P HA -0.094 nan 4.420 nan 0.000 0.263 49 P C 0.439 177.273 177.300 -0.777 0.000 1.175 49 P CA 0.277 62.826 63.100 -0.918 0.000 0.761 49 P CB 0.121 30.812 31.700 -1.682 0.000 0.794 50 W N -0.085 121.227 121.300 0.020 0.000 1.446 50 W HA -0.176 4.484 4.660 -0.000 0.000 0.238 50 W C 0.102 176.605 176.519 -0.027 0.000 0.976 50 W CA 0.318 57.666 57.345 0.005 0.000 0.404 50 W CB -2.135 27.328 29.460 0.005 0.000 1.980 50 W HN 0.352 nan 8.180 nan 0.000 1.274 51 D N 2.558 122.997 120.400 0.066 0.000 2.498 51 D HA 0.300 4.940 4.640 -0.000 0.000 0.229 51 D C 1.554 177.805 176.300 -0.083 0.000 1.188 51 D CA 0.866 54.856 54.000 -0.017 0.000 1.028 51 D CB 0.395 41.164 40.800 -0.053 0.000 1.087 51 D HN 0.045 nan 8.370 nan 0.000 0.510 52 V N 1.346 121.212 119.914 -0.081 0.000 2.594 52 V HA -0.208 3.912 4.120 -0.000 0.000 0.253 52 V C 1.730 177.675 176.094 -0.248 0.000 1.069 52 V CA 1.247 63.495 62.300 -0.086 0.000 1.082 52 V CB -0.486 31.356 31.823 0.032 0.000 0.680 52 V HN 0.148 nan 8.190 nan 0.000 0.469 53 E N 0.749 120.634 120.200 -0.525 0.000 2.110 53 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 53 E C 2.256 178.654 176.600 -0.336 0.000 0.988 53 E CA 1.705 57.704 56.400 -0.669 0.000 0.804 53 E CB -0.288 29.008 29.700 -0.673 0.000 0.745 53 E HN 0.845 nan 8.360 nan 0.000 0.458 54 E N -0.323 119.701 120.200 -0.294 0.000 2.076 54 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 54 E C 2.151 178.421 176.600 -0.550 0.000 0.979 54 E CA 0.932 57.107 56.400 -0.376 0.000 0.807 54 E CB -0.180 29.361 29.700 -0.264 0.000 0.761 54 E HN 0.308 nan 8.360 nan 0.000 0.454 55 G N 1.087 109.717 108.800 -0.282 0.000 2.418 55 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 55 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 55 G C 1.671 176.516 174.900 -0.092 0.000 1.158 55 G CA 1.121 46.137 45.100 -0.140 0.000 0.771 55 G HN 0.405 nan 8.290 nan 0.000 0.545 56 A N 0.962 123.755 122.820 -0.046 0.000 1.903 56 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 56 A C 2.412 179.996 177.584 0.001 0.000 1.191 56 A CA 1.993 54.054 52.037 0.041 0.000 0.638 56 A CB -0.547 18.569 19.000 0.194 0.000 0.823 56 A HN 0.379 nan 8.150 nan 0.000 0.451 57 R N -1.953 118.476 120.500 -0.119 0.000 2.127 57 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 57 R C 1.578 177.925 176.300 0.079 0.000 1.134 57 R CA 1.675 57.727 56.100 -0.081 0.000 0.975 57 R CB -0.377 29.800 30.300 -0.205 0.000 0.865 57 R HN 0.710 nan 8.270 nan 0.000 0.447 58 Y N -0.197 120.155 120.300 0.086 0.000 2.546 58 Y HA 0.057 4.606 4.550 -0.000 0.000 0.287 58 Y C 1.862 177.808 175.900 0.077 0.000 1.158 58 Y CA -0.034 58.115 58.100 0.080 0.000 1.307 58 Y CB -0.119 38.366 38.460 0.043 0.000 1.036 58 Y HN 0.153 nan 8.280 nan 0.000 0.532 59 I N -5.263 115.428 120.570 0.201 0.000 4.403 59 I HA 0.173 4.343 4.170 -0.000 0.000 0.331 59 I C 1.508 177.691 176.117 0.110 0.000 1.327 59 I CA 0.291 61.677 61.300 0.143 0.000 1.175 59 I CB -0.259 37.854 38.000 0.189 0.000 1.165 59 I HN -0.160 nan 8.210 nan 0.000 0.413 60 V N 2.058 122.047 119.914 0.125 0.000 2.427 60 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 60 V C 1.623 177.870 176.094 0.255 0.000 1.051 60 V CA 2.601 64.990 62.300 0.147 0.000 1.048 60 V CB -0.373 31.514 31.823 0.106 0.000 0.666 60 V HN 0.500 nan 8.190 nan 0.000 0.456 61 D N -1.258 119.283 120.400 0.233 0.000 2.342 61 D HA 0.120 4.760 4.640 -0.000 0.000 0.221 61 D C 1.707 178.246 176.300 0.397 0.000 1.101 61 D CA 0.169 54.356 54.000 0.311 0.000 0.837 61 D CB 0.001 40.998 40.800 0.328 0.000 0.938 61 D HN 0.435 nan 8.370 nan 0.000 0.508 62 L N 0.482 121.821 121.223 0.194 0.000 2.027 62 L HA -0.026 4.313 4.340 -0.000 0.000 0.206 62 L C -0.497 176.545 176.870 0.286 0.000 1.074 62 L CA 1.088 56.049 54.840 0.202 0.000 0.745 62 L CB -1.344 40.557 42.059 -0.263 0.000 0.898 62 L HN 0.054 nan 8.230 nan 0.000 0.433 63 P HA -0.217 nan 4.420 nan 0.000 0.216 63 P C 1.242 178.480 177.300 -0.104 0.000 1.153 63 P CA 1.441 64.343 63.100 -0.331 0.000 0.858 63 P CB -0.199 31.100 31.700 -0.667 0.000 0.789 64 R N -1.032 119.472 120.500 0.006 0.000 2.193 64 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 64 R C 1.559 177.881 176.300 0.037 0.000 1.110 64 R CA 1.383 57.517 56.100 0.058 0.000 0.988 64 R CB -1.425 28.855 30.300 -0.034 0.000 0.871 64 R HN 0.161 nan 8.270 nan 0.000 0.458 65 F N 0.254 120.414 119.950 0.351 0.000 2.558 65 F HA 0.217 4.743 4.527 -0.000 0.000 0.298 65 F C 0.527 176.410 175.800 0.139 0.000 1.119 65 F CA 0.217 58.363 58.000 0.245 0.000 1.451 65 F CB -0.011 39.089 39.000 0.166 0.000 1.091 65 F HN -0.160 nan 8.300 nan 0.000 0.563 66 F N 0.245 120.445 119.950 0.416 0.000 2.458 66 F HA 0.435 4.962 4.527 -0.000 0.000 0.330 66 F C -2.073 173.966 175.800 0.398 0.000 1.082 66 F CA -3.048 55.182 58.000 0.385 0.000 0.995 66 F CB 0.577 39.829 39.000 0.420 0.000 1.170 66 F HN -0.398 nan 8.300 nan 0.000 0.478 67 P HA 0.003 nan 4.420 nan 0.000 0.265 67 P C -0.877 176.532 177.300 0.182 0.000 1.193 67 P CA -0.017 63.215 63.100 0.220 0.000 0.765 67 P CB 0.344 32.108 31.700 0.107 0.000 0.823 68 E N 1.586 121.784 120.200 -0.004 0.000 2.568 68 E HA 0.162 4.512 4.350 -0.000 0.000 0.262 68 E C 1.256 177.680 176.600 -0.293 0.000 0.961 68 E CA 1.292 57.490 56.400 -0.336 0.000 0.945 68 E CB -0.320 29.250 29.700 -0.217 0.000 0.924 68 E HN 0.791 nan 8.360 nan 0.000 0.467 69 G N 2.708 111.242 108.800 -0.444 0.000 2.141 69 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.231 69 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.231 69 G C 0.299 175.084 174.900 -0.191 0.000 0.984 69 G CA 0.086 45.039 45.100 -0.244 0.000 0.660 69 G HN 0.519 nan 8.290 nan 0.000 0.525 70 T N 0.820 115.256 114.554 -0.196 0.000 2.901 70 T HA 0.449 4.799 4.350 -0.000 0.000 0.301 70 T C 0.531 174.969 174.700 -0.436 0.000 1.012 70 T CA 0.047 61.989 62.100 -0.264 0.000 1.135 70 T CB 2.187 70.897 68.868 -0.264 0.000 0.936 70 T HN 0.412 nan 8.240 nan 0.000 0.539 71 V N 4.778 124.419 119.914 -0.455 0.000 2.370 71 V HA 0.374 4.494 4.120 -0.000 0.000 0.279 71 V C -0.502 175.259 176.094 -0.555 0.000 1.029 71 V CA -0.716 61.357 62.300 -0.380 0.000 0.870 71 V CB 0.467 32.181 31.823 -0.183 0.000 0.984 71 V HN 0.720 nan 8.190 nan 0.000 0.451 72 F N 3.506 123.279 119.950 -0.295 0.000 2.391 72 F HA 0.630 5.157 4.527 -0.000 0.000 0.359 72 F C 0.676 176.400 175.800 -0.127 0.000 1.122 72 F CA -0.521 57.262 58.000 -0.362 0.000 1.120 72 F CB 1.229 39.705 39.000 -0.872 0.000 1.142 72 F HN 0.506 nan 8.300 nan 0.000 0.483 73 A N 2.823 125.736 122.820 0.155 0.000 2.341 73 A HA 0.605 4.925 4.320 -0.000 0.000 0.326 73 A C -0.073 177.733 177.584 0.371 0.000 1.402 73 A CA -0.466 51.702 52.037 0.218 0.000 0.957 73 A CB -0.232 18.822 19.000 0.090 0.000 1.151 73 A HN 0.693 nan 8.150 nan 0.000 0.533 74 T N -0.605 114.137 114.554 0.313 0.000 2.809 74 T HA 0.710 5.060 4.350 -0.000 0.000 0.284 74 T C -0.556 174.289 174.700 0.243 0.000 0.992 74 T CA -0.543 61.726 62.100 0.283 0.000 0.957 74 T CB 1.562 70.597 68.868 0.279 0.000 0.942 74 T HN 0.685 nan 8.240 nan 0.000 0.439 75 T N 1.814 116.507 114.554 0.232 0.000 3.172 75 T HA 0.587 4.937 4.350 -0.000 0.000 0.320 75 T C -1.293 173.520 174.700 0.189 0.000 1.085 75 T CA -0.375 61.859 62.100 0.224 0.000 1.052 75 T CB 1.767 70.846 68.868 0.351 0.000 1.107 75 T HN 1.021 nan 8.240 nan 0.000 0.458 76 T N 3.784 118.424 114.554 0.144 0.000 2.886 76 T HA 0.580 4.930 4.350 -0.000 0.000 0.292 76 T C -1.442 173.380 174.700 0.203 0.000 1.012 76 T CA -0.400 61.798 62.100 0.164 0.000 0.982 76 T CB 1.218 70.137 68.868 0.085 0.000 1.018 76 T HN 0.651 nan 8.240 nan 0.000 0.451 77 Y N 6.276 126.709 120.300 0.221 0.000 2.602 77 Y HA 0.297 4.847 4.550 -0.000 0.000 0.373 77 Y C -1.441 174.605 175.900 0.243 0.000 0.960 77 Y CA -2.142 56.100 58.100 0.237 0.000 1.281 77 Y CB 1.019 39.640 38.460 0.268 0.000 1.308 77 Y HN 0.611 nan 8.280 nan 0.000 0.595 78 P HA -0.289 nan 4.420 nan 0.000 0.219 78 P C 0.746 178.154 177.300 0.181 0.000 1.158 78 P CA 1.794 65.097 63.100 0.338 0.000 0.895 78 P CB 0.242 32.063 31.700 0.203 0.000 0.792 79 A N -0.506 122.438 122.820 0.207 0.000 2.929 79 A HA 0.189 4.509 4.320 -0.000 0.000 0.279 79 A C 0.695 178.343 177.584 0.107 0.000 1.418 79 A CA -0.113 52.001 52.037 0.129 0.000 1.035 79 A CB -1.382 17.682 19.000 0.106 0.000 1.047 79 A HN 0.160 nan 8.150 nan 0.000 0.609 80 T N -0.269 114.305 114.554 0.034 0.000 2.908 80 T HA 0.365 4.715 4.350 -0.000 0.000 0.301 80 T C 1.499 175.767 174.700 -0.720 0.000 1.019 80 T CA 1.696 63.490 62.100 -0.510 0.000 1.152 80 T CB 0.017 68.702 68.868 -0.304 0.000 0.966 80 T HN 1.781 nan 8.240 nan 0.000 0.540 81 G N 3.260 111.151 108.800 -1.516 0.000 2.176 81 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 81 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 81 G C 0.460 175.222 174.900 -0.229 0.000 0.979 81 G CA 0.939 45.615 45.100 -0.706 0.000 0.641 81 G HN 1.287 nan 8.290 nan 0.000 0.530 82 T N -2.823 111.643 114.554 -0.147 0.000 2.924 82 T HA 0.547 4.897 4.350 -0.000 0.000 0.301 82 T C 2.001 176.778 174.700 0.128 0.000 1.120 82 T CA 1.467 63.579 62.100 0.021 0.000 0.940 82 T CB 0.404 69.293 68.868 0.035 0.000 1.591 82 T HN 0.910 nan 8.240 nan 0.000 0.578 83 T N -2.377 112.247 114.554 0.116 0.000 3.055 83 T HA 0.091 4.440 4.350 -0.000 0.000 0.265 83 T C 1.113 175.914 174.700 0.168 0.000 1.111 83 T CA 0.694 62.871 62.100 0.128 0.000 1.118 83 T CB -0.768 68.152 68.868 0.086 0.000 0.909 83 T HN 0.650 nan 8.240 nan 0.000 0.501 84 T N 2.886 117.558 114.554 0.197 0.000 2.817 84 T HA 0.285 4.635 4.350 -0.000 0.000 0.295 84 T C 0.087 174.982 174.700 0.325 0.000 0.958 84 T CA -0.516 61.715 62.100 0.219 0.000 1.157 84 T CB 0.073 69.056 68.868 0.192 0.000 0.898 84 T HN 0.211 nan 8.240 nan 0.000 0.536 85 R N 3.005 123.641 120.500 0.226 0.000 2.810 85 R HA 0.551 4.891 4.340 -0.000 0.000 0.245 85 R C 0.054 176.470 176.300 0.194 0.000 1.168 85 R CA -0.799 55.434 56.100 0.221 0.000 1.096 85 R CB 1.128 31.503 30.300 0.126 0.000 1.259 85 R HN 0.518 nan 8.270 nan 0.000 0.518 86 S N 0.104 115.911 115.700 0.178 0.000 2.585 86 S HA 0.278 4.748 4.470 -0.000 0.000 0.277 86 S C -0.597 174.057 174.600 0.090 0.000 1.241 86 S CA -0.631 57.652 58.200 0.139 0.000 1.041 86 S CB 1.492 64.792 63.200 0.166 0.000 0.987 86 S HN 0.319 nan 8.310 nan 0.000 0.512 87 V N 2.785 122.738 119.914 0.065 0.000 2.417 87 V HA 0.791 4.911 4.120 -0.000 0.000 0.291 87 V C -0.302 175.840 176.094 0.079 0.000 1.024 87 V CA -0.650 61.680 62.300 0.049 0.000 0.861 87 V CB 0.937 32.750 31.823 -0.017 0.000 0.985 87 V HN 0.959 nan 8.190 nan 0.000 0.436 88 A N 6.802 129.692 122.820 0.115 0.000 2.271 88 A HA 0.805 5.125 4.320 -0.000 0.000 0.317 88 A C -0.486 177.186 177.584 0.147 0.000 1.245 88 A CA -0.143 51.987 52.037 0.155 0.000 0.857 88 A CB 1.271 20.385 19.000 0.189 0.000 1.175 88 A HN 1.874 nan 8.150 nan 0.000 0.512 89 V N 0.663 120.663 119.914 0.143 0.000 2.735 89 V HA 0.742 4.862 4.120 -0.000 0.000 0.310 89 V C -0.320 175.904 176.094 0.215 0.000 1.061 89 V CA -1.060 61.303 62.300 0.106 0.000 0.913 89 V CB 1.714 33.498 31.823 -0.066 0.000 1.005 89 V HN 0.927 nan 8.190 nan 0.000 0.428 90 R N 4.145 124.781 120.500 0.226 0.000 2.207 90 R HA 0.628 4.968 4.340 -0.000 0.000 0.334 90 R C 0.005 176.477 176.300 0.287 0.000 1.013 90 R CA -0.643 55.609 56.100 0.254 0.000 0.858 90 R CB 1.032 31.459 30.300 0.212 0.000 1.094 90 R HN 0.962 nan 8.270 nan 0.000 0.457 91 I N 0.930 121.695 120.570 0.325 0.000 2.823 91 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 91 I C 0.908 177.188 176.117 0.272 0.000 1.091 91 I CA -0.559 60.928 61.300 0.312 0.000 1.365 91 I CB 1.145 39.329 38.000 0.305 0.000 1.427 91 I HN 0.612 nan 8.210 nan 0.000 0.583 92 K N 1.300 121.841 120.400 0.235 0.000 2.065 92 K HA 0.114 4.434 4.320 -0.000 0.000 0.211 92 K C 0.612 177.350 176.600 0.230 0.000 1.025 92 K CA 0.401 56.798 56.287 0.183 0.000 0.948 92 K CB 0.151 32.716 32.500 0.108 0.000 0.798 92 K HN 0.639 nan 8.250 nan 0.000 0.450 93 Q N 1.062 121.004 119.800 0.236 0.000 2.368 93 Q HA 0.289 4.629 4.340 -0.000 0.000 0.256 93 Q C -1.444 174.773 176.000 0.362 0.000 0.980 93 Q CA -0.281 55.680 55.803 0.263 0.000 0.887 93 Q CB 1.686 30.523 28.738 0.164 0.000 1.221 93 Q HN 0.458 nan 8.270 nan 0.000 0.458 94 A N 3.106 126.183 122.820 0.429 0.000 2.500 94 A HA 0.363 4.683 4.320 -0.000 0.000 0.285 94 A C 0.445 178.212 177.584 0.305 0.000 1.183 94 A CA 0.219 52.505 52.037 0.415 0.000 0.851 94 A CB -0.315 18.992 19.000 0.511 0.000 1.091 94 A HN 0.710 nan 8.150 nan 0.000 0.521 95 A N 3.843 126.818 122.820 0.258 0.000 2.445 95 A HA 0.368 4.687 4.320 -0.000 0.000 0.242 95 A C 0.623 178.029 177.584 -0.297 0.000 1.075 95 A CA -0.141 51.837 52.037 -0.098 0.000 0.777 95 A CB 0.142 18.977 19.000 -0.275 0.000 1.013 95 A HN 0.794 nan 8.150 nan 0.000 0.493 96 K N 0.716 120.787 120.400 -0.548 0.000 2.350 96 K HA 0.401 4.721 4.320 -0.000 0.000 0.279 96 K C 0.580 176.988 176.600 -0.320 0.000 1.027 96 K CA 0.614 56.529 56.287 -0.621 0.000 0.969 96 K CB 0.893 32.963 32.500 -0.716 0.000 0.954 96 K HN 0.825 nan 8.250 nan 0.000 0.474 97 G N 0.136 108.797 108.800 -0.232 0.000 3.105 97 G HA2 0.751 4.711 3.960 -0.000 0.000 0.277 97 G HA3 0.751 4.711 3.960 -0.000 0.000 0.277 97 G C -0.445 174.416 174.900 -0.065 0.000 1.375 97 G CA -0.399 44.638 45.100 -0.105 0.000 0.962 97 G HN 0.814 nan 8.290 nan 0.000 0.541 98 G N -2.385 106.410 108.800 -0.009 0.000 2.603 98 G HA2 0.399 4.358 3.960 -0.000 0.000 0.686 98 G HA3 0.399 4.358 3.960 -0.000 0.000 0.686 98 G C 0.979 175.845 174.900 -0.057 0.000 1.286 98 G CA 0.487 45.584 45.100 -0.005 0.000 0.871 98 G HN 1.872 nan 8.290 nan 0.000 0.568 99 A N -0.564 122.226 122.820 -0.052 0.000 1.978 99 A HA -0.006 4.314 4.320 -0.000 0.000 0.220 99 A C 2.427 179.949 177.584 -0.103 0.000 1.170 99 A CA 2.474 54.459 52.037 -0.088 0.000 0.636 99 A CB -0.245 18.750 19.000 -0.007 0.000 0.810 99 A HN 0.603 nan 8.150 nan 0.000 0.448 100 R N -2.256 118.208 120.500 -0.061 0.000 2.102 100 R HA 0.253 4.593 4.340 -0.000 0.000 0.208 100 R C 0.809 177.057 176.300 -0.086 0.000 1.131 100 R CA 1.089 57.154 56.100 -0.059 0.000 1.054 100 R CB -0.364 29.923 30.300 -0.022 0.000 0.954 100 R HN 0.878 nan 8.270 nan 0.000 0.465 101 G N 2.789 111.531 108.800 -0.097 0.000 2.857 101 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.166 101 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.166 101 G C -0.413 174.372 174.900 -0.191 0.000 1.060 101 G CA -0.076 44.939 45.100 -0.141 0.000 0.976 101 G HN 0.304 nan 8.290 nan 0.000 0.549 102 Q N -0.899 118.780 119.800 -0.202 0.000 2.873 102 Q HA 0.805 5.145 4.340 -0.000 0.000 0.297 102 Q C -0.367 175.442 176.000 -0.319 0.000 1.064 102 Q CA -1.478 54.195 55.803 -0.216 0.000 0.816 102 Q CB 1.621 30.319 28.738 -0.068 0.000 1.481 102 Q HN 0.287 nan 8.270 nan 0.000 0.488 103 W N 0.031 121.289 121.300 -0.070 0.000 2.253 103 W HA 0.629 5.289 4.660 -0.000 0.000 0.348 103 W C 0.041 176.462 176.519 -0.164 0.000 1.229 103 W CA -0.482 56.802 57.345 -0.102 0.000 1.335 103 W CB 1.009 30.434 29.460 -0.058 0.000 1.165 103 W HN 0.731 nan 8.180 nan 0.000 0.631 104 A N 1.246 124.100 122.820 0.056 0.000 2.293 104 A HA 0.874 5.194 4.320 -0.000 0.000 0.302 104 A C 0.274 177.716 177.584 -0.237 0.000 1.119 104 A CA 0.338 52.333 52.037 -0.070 0.000 0.823 104 A CB 0.336 19.218 19.000 -0.197 0.000 1.097 104 A HN 1.371 nan 8.150 nan 0.000 0.491 105 G N -0.376 108.240 108.800 -0.308 0.000 2.423 105 G HA2 0.422 4.381 3.960 -0.000 0.000 0.684 105 G HA3 0.422 4.381 3.960 -0.000 0.000 0.684 105 G C -0.161 174.406 174.900 -0.555 0.000 1.309 105 G CA -0.233 44.376 45.100 -0.818 0.000 0.950 105 G HN 1.956 nan 8.290 nan 0.000 0.587 106 S N -0.045 115.379 115.700 -0.459 0.000 2.589 106 S HA 0.726 5.195 4.470 -0.000 0.000 0.265 106 S C 1.637 176.139 174.600 -0.163 0.000 1.342 106 S CA 0.997 59.103 58.200 -0.157 0.000 1.005 106 S CB 1.069 64.290 63.200 0.035 0.000 0.909 106 S HN 2.866 nan 8.310 nan 0.000 0.555 107 G N 1.302 110.071 108.800 -0.052 0.000 2.550 107 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.277 107 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.277 107 G C 0.896 175.772 174.900 -0.040 0.000 1.190 107 G CA 0.522 45.609 45.100 -0.022 0.000 0.971 107 G HN 1.832 nan 8.290 nan 0.000 0.559 108 A N 0.090 122.901 122.820 -0.015 0.000 2.168 108 A HA 0.575 4.895 4.320 -0.000 0.000 0.215 108 A C 2.162 179.748 177.584 0.004 0.000 1.152 108 A CA 2.155 54.198 52.037 0.010 0.000 0.716 108 A CB -0.792 18.232 19.000 0.039 0.000 0.794 108 A HN 2.919 nan 8.150 nan 0.000 0.465 109 G N -2.163 106.565 108.800 -0.120 0.000 2.462 109 G HA2 0.142 4.102 3.960 -0.000 0.000 0.685 109 G HA3 0.142 4.102 3.960 -0.000 0.000 0.685 109 G C -0.784 173.989 174.900 -0.211 0.000 1.295 109 G CA -0.656 44.295 45.100 -0.248 0.000 0.941 109 G HN 0.395 nan 8.290 nan 0.000 0.554 110 F N 1.783 121.740 119.950 0.013 0.000 2.313 110 F HA 0.462 4.989 4.527 -0.000 0.000 0.369 110 F C 0.957 176.508 175.800 -0.415 0.000 1.109 110 F CA -1.121 56.805 58.000 -0.123 0.000 1.132 110 F CB 1.118 40.102 39.000 -0.028 0.000 1.291 110 F HN 0.671 nan 8.300 nan 0.000 0.496 111 E N 3.518 123.334 120.200 -0.641 0.000 2.338 111 E HA 0.407 4.757 4.350 -0.000 0.000 0.272 111 E C -0.436 175.656 176.600 -0.848 0.000 1.029 111 E CA -0.817 54.623 56.400 -1.600 0.000 0.872 111 E CB 0.928 29.794 29.700 -1.390 0.000 1.015 111 E HN 0.279 nan 8.360 nan 0.000 0.417 112 R N 2.048 122.001 120.500 -0.911 0.000 2.460 112 R HA 0.479 4.819 4.340 -0.000 0.000 0.303 112 R C -0.325 175.960 176.300 -0.026 0.000 0.968 112 R CA -0.871 55.133 56.100 -0.160 0.000 0.889 112 R CB 1.623 32.084 30.300 0.269 0.000 1.123 112 R HN 0.723 nan 8.270 nan 0.000 0.455 113 A N 2.328 125.155 122.820 0.012 0.000 2.386 113 A HA 0.148 4.468 4.320 -0.000 0.000 0.248 113 A C 0.180 177.838 177.584 0.123 0.000 1.082 113 A CA -0.271 51.792 52.037 0.043 0.000 0.789 113 A CB 0.177 19.176 19.000 -0.002 0.000 1.025 113 A HN 0.681 nan 8.150 nan 0.000 0.490 114 E N 0.093 120.369 120.200 0.128 0.000 2.418 114 E HA 0.327 4.677 4.350 -0.000 0.000 0.261 114 E C 1.046 177.720 176.600 0.124 0.000 1.070 114 E CA 0.926 57.419 56.400 0.155 0.000 0.931 114 E CB 0.270 30.044 29.700 0.122 0.000 0.954 114 E HN 1.276 nan 8.360 nan 0.000 0.439 115 G N 1.994 110.890 108.800 0.161 0.000 2.356 115 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.296 115 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.296 115 G C 0.422 175.363 174.900 0.068 0.000 1.022 115 G CA 0.651 45.831 45.100 0.135 0.000 0.961 115 G HN 0.388 nan 8.290 nan 0.000 0.510 116 S N -1.267 114.449 115.700 0.027 0.000 2.578 116 S HA 0.428 4.898 4.470 -0.000 0.000 0.231 116 S C -0.053 174.200 174.600 -0.579 0.000 0.994 116 S CA 0.008 58.033 58.200 -0.292 0.000 0.956 116 S CB 0.434 63.372 63.200 -0.437 0.000 0.870 116 S HN 0.542 nan 8.310 nan 0.000 0.494 117 Y N 0.150 120.537 120.300 0.146 0.000 2.524 117 Y HA 0.625 5.175 4.550 -0.000 0.000 0.347 117 Y C -0.476 175.535 175.900 0.184 0.000 1.005 117 Y CA -1.116 57.076 58.100 0.154 0.000 1.025 117 Y CB 1.171 39.816 38.460 0.308 0.000 1.275 117 Y HN -0.064 nan 8.280 nan 0.000 0.460 118 I N 2.472 123.201 120.570 0.264 0.000 2.509 118 I HA 0.385 4.555 4.170 -0.000 0.000 0.293 118 I C -1.374 174.882 176.117 0.233 0.000 1.020 118 I CA -0.835 60.611 61.300 0.244 0.000 1.088 118 I CB 1.779 39.862 38.000 0.139 0.000 1.267 118 I HN 0.527 nan 8.210 nan 0.000 0.430 119 Y N 6.011 126.438 120.300 0.211 0.000 2.364 119 Y HA 0.599 5.149 4.550 -0.000 0.000 0.340 119 Y C -0.288 175.689 175.900 0.128 0.000 0.975 119 Y CA -0.650 57.566 58.100 0.193 0.000 1.089 119 Y CB 2.134 40.672 38.460 0.129 0.000 1.192 119 Y HN 0.372 nan 8.280 nan 0.000 0.454 120 I N 3.361 124.087 120.570 0.259 0.000 2.418 120 I HA 0.868 5.037 4.170 -0.000 0.000 0.287 120 I C -1.285 174.946 176.117 0.190 0.000 1.008 120 I CA -0.297 61.114 61.300 0.186 0.000 1.104 120 I CB 0.640 38.719 38.000 0.133 0.000 1.264 120 I HN 0.701 nan 8.210 nan 0.000 0.438 121 A N 8.237 131.146 122.820 0.148 0.000 2.587 121 A HA 0.848 5.168 4.320 -0.000 0.000 0.293 121 A C -2.983 174.623 177.584 0.037 0.000 1.087 121 A CA -1.368 50.738 52.037 0.115 0.000 0.692 121 A CB 1.681 20.747 19.000 0.110 0.000 1.291 121 A HN 0.453 nan 8.150 nan 0.000 0.407 122 P HA 0.056 nan 4.420 nan 0.000 0.269 122 P C -0.579 176.647 177.300 -0.124 0.000 1.215 122 P CA -0.066 62.875 63.100 -0.264 0.000 0.780 122 P CB 0.485 31.714 31.700 -0.785 0.000 0.898 123 N N 2.385 121.038 118.700 -0.079 0.000 3.303 123 N HA -0.010 4.730 4.740 -0.000 0.000 0.304 123 N C 0.255 175.747 175.510 -0.030 0.000 1.302 123 N CA -0.137 52.890 53.050 -0.037 0.000 1.213 123 N CB -1.170 37.313 38.487 -0.007 0.000 1.481 123 N HN 0.297 nan 8.380 nan 0.000 0.546 124 N N -0.322 118.358 118.700 -0.033 0.000 2.143 124 N HA 0.187 4.927 4.740 -0.000 0.000 0.222 124 N C 0.899 176.445 175.510 0.061 0.000 1.264 124 N CA 0.295 53.349 53.050 0.005 0.000 0.897 124 N CB 0.279 38.757 38.487 -0.016 0.000 1.092 124 N HN 0.171 nan 8.380 nan 0.000 0.516 125 G N 0.482 109.311 108.800 0.047 0.000 2.184 125 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.206 125 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.206 125 G C 0.599 175.596 174.900 0.163 0.000 0.995 125 G CA 0.207 45.357 45.100 0.083 0.000 0.651 125 G HN 0.271 nan 8.290 nan 0.000 0.511 126 L N 0.712 122.011 121.223 0.126 0.000 2.129 126 L HA 0.171 4.511 4.340 -0.000 0.000 0.212 126 L C 2.301 179.218 176.870 0.079 0.000 1.087 126 L CA 2.246 57.168 54.840 0.136 0.000 0.757 126 L CB -0.290 41.817 42.059 0.080 0.000 0.896 126 L HN 0.452 nan 8.230 nan 0.000 0.434 127 L N -1.771 119.438 121.223 -0.023 0.000 2.611 127 L HA 0.012 4.352 4.340 -0.000 0.000 0.229 127 L C 1.930 178.690 176.870 -0.184 0.000 1.137 127 L CA 0.127 54.889 54.840 -0.130 0.000 0.901 127 L CB -0.735 41.221 42.059 -0.171 0.000 1.098 127 L HN 0.160 nan 8.230 nan 0.000 0.456 128 T N 0.017 114.429 114.554 -0.236 0.000 2.624 128 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 128 T C 1.956 176.479 174.700 -0.295 0.000 1.041 128 T CA 2.491 64.341 62.100 -0.416 0.000 1.159 128 T CB -0.244 67.980 68.868 -1.074 0.000 0.863 128 T HN 0.561 nan 8.240 nan 0.000 0.434 129 T N -0.335 114.098 114.554 -0.202 0.000 3.067 129 T HA 0.118 4.468 4.350 -0.000 0.000 0.261 129 T C 1.996 176.649 174.700 -0.078 0.000 1.110 129 T CA 0.301 62.337 62.100 -0.107 0.000 1.113 129 T CB -0.487 68.376 68.868 -0.008 0.000 0.917 129 T HN 0.179 nan 8.240 nan 0.000 0.499 130 V N 1.763 121.612 119.914 -0.108 0.000 2.270 130 V HA -0.057 4.062 4.120 -0.000 0.000 0.245 130 V C 2.712 178.793 176.094 -0.022 0.000 1.043 130 V CA 1.570 63.811 62.300 -0.100 0.000 1.014 130 V CB -0.640 30.866 31.823 -0.528 0.000 0.645 130 V HN 0.467 nan 8.190 nan 0.000 0.447 131 L N -0.480 120.688 121.223 -0.092 0.000 2.056 131 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 131 L C 2.537 179.417 176.870 0.016 0.000 1.078 131 L CA 1.838 56.679 54.840 0.002 0.000 0.749 131 L CB -0.641 41.392 42.059 -0.042 0.000 0.901 131 L HN 0.389 nan 8.230 nan 0.000 0.433 132 E N 0.416 120.583 120.200 -0.056 0.000 2.058 132 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 132 E C 1.975 178.513 176.600 -0.103 0.000 0.997 132 E CA 1.652 58.005 56.400 -0.077 0.000 0.801 132 E CB 0.146 29.781 29.700 -0.109 0.000 0.746 132 E HN 0.431 nan 8.360 nan 0.000 0.450 133 E N -1.734 118.373 120.200 -0.155 0.000 2.340 133 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 133 E C 1.458 177.811 176.600 -0.411 0.000 0.996 133 E CA 0.316 56.529 56.400 -0.310 0.000 0.869 133 E CB 0.358 29.809 29.700 -0.416 0.000 0.835 133 E HN 0.352 nan 8.360 nan 0.000 0.493 134 H N -1.186 117.867 119.070 -0.028 0.000 2.855 134 H HA 0.247 4.803 4.556 -0.000 0.000 0.259 134 H C 1.081 176.439 175.328 0.050 0.000 0.972 134 H CA 0.661 56.720 56.048 0.018 0.000 1.213 134 H CB 1.010 30.793 29.762 0.035 0.000 1.451 134 H HN 0.178 nan 8.280 nan 0.000 0.484 135 G N 1.389 110.279 108.800 0.149 0.000 2.796 135 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.226 135 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.226 135 G C -0.800 174.253 174.900 0.254 0.000 1.381 135 G CA -0.024 45.156 45.100 0.134 0.000 0.867 135 G HN 0.563 nan 8.290 nan 0.000 0.552 136 Y N -3.139 117.182 120.300 0.036 0.000 2.581 136 Y HA 0.725 5.275 4.550 -0.000 0.000 0.337 136 Y C 0.578 176.495 175.900 0.029 0.000 1.108 136 Y CA -1.206 56.920 58.100 0.044 0.000 1.033 136 Y CB 0.804 39.275 38.460 0.018 0.000 1.318 136 Y HN 0.460 nan 8.280 nan 0.000 0.459 137 L N 1.213 122.487 121.223 0.085 0.000 2.298 137 L HA 0.253 4.593 4.340 -0.000 0.000 0.209 137 L C 0.157 177.042 176.870 0.026 0.000 1.084 137 L CA 0.689 55.526 54.840 -0.004 0.000 0.816 137 L CB 0.187 42.280 42.059 0.056 0.000 0.967 137 L HN 0.838 nan 8.230 nan 0.000 0.460 138 E N -0.292 120.009 120.200 0.168 0.000 2.392 138 E HA 0.713 5.062 4.350 -0.000 0.000 0.279 138 E C -1.510 175.079 176.600 -0.018 0.000 0.964 138 E CA -0.998 55.425 56.400 0.038 0.000 0.777 138 E CB 2.474 32.174 29.700 -0.000 0.000 1.249 138 E HN -0.089 nan 8.360 nan 0.000 0.449 139 A N 1.867 124.460 122.820 -0.379 0.000 2.455 139 A HA 0.707 5.027 4.320 -0.000 0.000 0.300 139 A C -2.012 175.180 177.584 -0.654 0.000 1.040 139 A CA -0.642 51.163 52.037 -0.386 0.000 0.697 139 A CB 1.012 19.834 19.000 -0.296 0.000 1.265 139 A HN 0.539 nan 8.150 nan 0.000 0.407 140 Y N -0.115 120.205 120.300 0.032 0.000 2.534 140 Y HA 0.516 5.066 4.550 -0.000 0.000 0.345 140 Y C 0.123 176.037 175.900 0.024 0.000 1.031 140 Y CA -0.716 57.404 58.100 0.033 0.000 1.022 140 Y CB 1.807 40.297 38.460 0.050 0.000 1.292 140 Y HN 0.815 nan 8.280 nan 0.000 0.459 141 E N 1.148 121.458 120.200 0.183 0.000 2.354 141 E HA 0.417 4.767 4.350 -0.000 0.000 0.269 141 E C -1.219 175.450 176.600 0.116 0.000 1.036 141 E CA -0.403 56.066 56.400 0.114 0.000 0.876 141 E CB 0.878 30.628 29.700 0.083 0.000 1.009 141 E HN 0.471 nan 8.360 nan 0.000 0.416 142 V N 5.204 125.170 119.914 0.087 0.000 2.304 142 V HA 0.099 4.219 4.120 -0.000 0.000 0.262 142 V C 0.959 177.066 176.094 0.020 0.000 1.061 142 V CA 0.316 62.650 62.300 0.058 0.000 0.872 142 V CB 0.331 32.187 31.823 0.054 0.000 1.077 142 V HN 0.931 nan 8.190 nan 0.000 0.480 143 T N -0.704 113.857 114.554 0.011 0.000 2.958 143 T HA 0.101 4.451 4.350 -0.000 0.000 0.256 143 T C 1.013 175.690 174.700 -0.037 0.000 0.983 143 T CA 0.411 62.507 62.100 -0.007 0.000 0.924 143 T CB 0.390 69.267 68.868 0.015 0.000 1.136 143 T HN 0.484 nan 8.240 nan 0.000 0.506 144 S N 3.082 118.753 115.700 -0.047 0.000 2.525 144 S HA 0.223 4.693 4.470 -0.000 0.000 0.285 144 S C -1.475 173.043 174.600 -0.137 0.000 1.283 144 S CA -1.087 57.071 58.200 -0.071 0.000 1.072 144 S CB 0.767 63.940 63.200 -0.045 0.000 0.867 144 S HN 0.040 nan 8.310 nan 0.000 0.492 145 P HA -0.158 nan 4.420 nan 0.000 0.219 145 P C 0.693 177.879 177.300 -0.189 0.000 1.145 145 P CA 1.441 64.470 63.100 -0.118 0.000 0.813 145 P CB 0.076 31.732 31.700 -0.072 0.000 0.771 146 K N -0.981 119.257 120.400 -0.271 0.000 2.366 146 K HA 0.006 4.326 4.320 -0.000 0.000 0.198 146 K C 1.574 177.650 176.600 -0.873 0.000 1.044 146 K CA 1.332 57.337 56.287 -0.470 0.000 0.973 146 K CB -0.024 32.195 32.500 -0.467 0.000 0.767 146 K HN 0.222 nan 8.250 nan 0.000 0.475 147 V N -1.881 117.601 119.914 -0.720 0.000 3.485 147 V HA 0.282 4.401 4.120 -0.000 0.000 0.280 147 V C 0.418 176.341 176.094 -0.285 0.000 1.495 147 V CA -0.517 61.331 62.300 -0.753 0.000 1.018 147 V CB -0.202 31.216 31.823 -0.675 0.000 0.818 147 V HN 0.140 nan 8.190 nan 0.000 0.436 148 I N -2.293 118.142 120.570 -0.225 0.000 3.002 148 I HA 0.822 4.992 4.170 -0.000 0.000 0.310 148 I C -2.975 173.062 176.117 -0.133 0.000 1.087 148 I CA -2.771 58.436 61.300 -0.154 0.000 1.017 148 I CB 1.743 39.649 38.000 -0.156 0.000 1.226 148 I HN -0.173 nan 8.210 nan 0.000 0.443 149 P HA 0.210 nan 4.420 nan 0.000 0.271 149 P C -0.151 177.102 177.300 -0.078 0.000 1.218 149 P CA -0.106 62.941 63.100 -0.088 0.000 0.780 149 P CB 0.769 32.421 31.700 -0.080 0.000 0.901 150 E N 0.696 120.862 120.200 -0.056 0.000 2.150 150 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 150 E C 0.243 176.828 176.600 -0.025 0.000 0.985 150 E CA 1.034 57.410 56.400 -0.040 0.000 0.814 150 E CB 0.122 29.803 29.700 -0.031 0.000 0.752 150 E HN 0.522 nan 8.360 nan 0.000 0.466 151 Q N 1.030 120.818 119.800 -0.020 0.000 2.700 151 Q HA 0.262 4.602 4.340 -0.000 0.000 0.249 151 Q C -2.490 173.512 176.000 0.003 0.000 1.033 151 Q CA -1.633 54.170 55.803 -0.001 0.000 0.804 151 Q CB 1.495 30.238 28.738 0.007 0.000 1.164 151 Q HN 0.045 nan 8.270 nan 0.000 0.500 152 P HA 0.091 nan 4.420 nan 0.000 0.282 152 P C -0.294 177.070 177.300 0.106 0.000 1.262 152 P CA -0.493 62.602 63.100 -0.008 0.000 0.773 152 P CB 0.719 32.340 31.700 -0.133 0.000 0.879 153 E N 5.468 125.732 120.200 0.106 0.000 2.694 153 E HA -0.086 4.264 4.350 -0.000 0.000 0.250 153 E C -1.497 175.250 176.600 0.245 0.000 0.963 153 E CA -0.644 55.849 56.400 0.156 0.000 0.949 153 E CB 0.105 29.904 29.700 0.165 0.000 0.911 153 E HN 0.329 nan 8.360 nan 0.000 0.500 154 P HA -0.110 nan 4.420 nan 0.000 0.221 154 P C 0.724 177.999 177.300 -0.043 0.000 1.150 154 P CA 1.391 64.523 63.100 0.053 0.000 0.800 154 P CB 0.194 31.901 31.700 0.012 0.000 0.787 155 T N -6.197 108.391 114.554 0.056 0.000 3.086 155 T HA 0.130 4.479 4.350 -0.000 0.000 0.250 155 T C 0.288 175.072 174.700 0.141 0.000 1.074 155 T CA 0.015 62.138 62.100 0.038 0.000 0.988 155 T CB -0.528 68.348 68.868 0.014 0.000 0.988 155 T HN -0.146 nan 8.240 nan 0.000 0.530 156 F N 1.602 121.592 119.950 0.067 0.000 2.566 156 F HA 0.469 4.996 4.527 -0.000 0.000 0.347 156 F C -0.195 175.684 175.800 0.133 0.000 1.515 156 F CA -2.849 55.206 58.000 0.092 0.000 1.103 156 F CB 0.017 39.063 39.000 0.076 0.000 1.385 156 F HN -0.029 nan 8.300 nan 0.000 0.560 157 Y N -0.012 120.278 120.300 -0.017 0.000 2.421 157 Y HA -0.138 4.412 4.550 -0.000 0.000 0.292 157 Y C 2.452 178.236 175.900 -0.193 0.000 1.136 157 Y CA 1.200 59.048 58.100 -0.420 0.000 1.255 157 Y CB -0.698 36.953 38.460 -1.349 0.000 0.991 157 Y HN 0.171 nan 8.280 nan 0.000 0.552 158 S N -0.456 115.425 115.700 0.302 0.000 2.382 158 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 158 S C 2.161 176.827 174.600 0.110 0.000 1.027 158 S CA 1.362 59.787 58.200 0.376 0.000 0.991 158 S CB -0.155 63.345 63.200 0.500 0.000 0.823 158 S HN 0.441 nan 8.310 nan 0.000 0.469 159 R N 1.049 121.418 120.500 -0.219 0.000 2.057 159 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 159 R C 2.016 178.154 176.300 -0.270 0.000 1.136 159 R CA 1.219 57.044 56.100 -0.457 0.000 0.952 159 R CB -0.079 29.533 30.300 -1.146 0.000 0.848 159 R HN 0.276 nan 8.270 nan 0.000 0.430 160 E N 0.031 120.085 120.200 -0.243 0.000 2.072 160 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 160 E C 1.707 178.180 176.600 -0.213 0.000 0.982 160 E CA 1.053 57.317 56.400 -0.228 0.000 0.803 160 E CB 0.095 29.637 29.700 -0.263 0.000 0.755 160 E HN 0.369 nan 8.360 nan 0.000 0.453 161 M N -0.200 119.284 119.600 -0.193 0.000 2.333 161 M HA 0.134 4.614 4.480 -0.000 0.000 0.257 161 M C 1.516 177.855 176.300 0.066 0.000 1.078 161 M CA 0.114 55.348 55.300 -0.110 0.000 1.005 161 M CB 0.983 33.486 32.600 -0.162 0.000 1.444 161 M HN -0.100 nan 8.290 nan 0.000 0.496 162 V N -0.993 118.968 119.914 0.078 0.000 3.278 162 V HA 0.277 4.397 4.120 -0.000 0.000 0.215 162 V C 2.221 178.318 176.094 0.005 0.000 1.287 162 V CA 1.044 63.413 62.300 0.116 0.000 1.302 162 V CB -0.534 31.440 31.823 0.251 0.000 1.228 162 V HN 0.276 nan 8.190 nan 0.000 0.523 163 A N 0.670 123.454 122.820 -0.060 0.000 1.851 163 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 163 A C 2.091 179.555 177.584 -0.201 0.000 1.195 163 A CA 2.344 54.242 52.037 -0.231 0.000 0.622 163 A CB -0.708 18.113 19.000 -0.299 0.000 0.831 163 A HN 0.465 nan 8.150 nan 0.000 0.444 164 I N 0.262 120.738 120.570 -0.156 0.000 2.118 164 I HA -0.211 3.959 4.170 -0.000 0.000 0.241 164 I C -0.587 175.510 176.117 -0.033 0.000 1.070 164 I CA 1.918 63.148 61.300 -0.117 0.000 1.327 164 I CB -1.105 36.841 38.000 -0.091 0.000 1.034 164 I HN 0.278 nan 8.210 nan 0.000 0.405 165 P HA -0.076 nan 4.420 nan 0.000 0.225 165 P C 1.653 178.967 177.300 0.023 0.000 1.156 165 P CA 1.389 64.511 63.100 0.036 0.000 0.787 165 P CB -0.164 31.530 31.700 -0.009 0.000 0.802 166 S N -0.082 115.598 115.700 -0.034 0.000 2.383 166 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 166 S C 2.125 176.666 174.600 -0.097 0.000 1.026 166 S CA 1.081 59.247 58.200 -0.056 0.000 0.981 166 S CB -1.411 61.731 63.200 -0.097 0.000 0.818 166 S HN 0.113 nan 8.310 nan 0.000 0.472 167 A N 2.296 125.022 122.820 -0.157 0.000 1.877 167 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 167 A C 2.201 179.676 177.584 -0.182 0.000 1.186 167 A CA 1.474 53.380 52.037 -0.218 0.000 0.620 167 A CB -1.202 17.616 19.000 -0.303 0.000 0.822 167 A HN 0.676 nan 8.150 nan 0.000 0.443 168 H N -0.222 118.783 119.070 -0.107 0.000 2.319 168 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 168 H C 2.162 177.504 175.328 0.024 0.000 1.092 168 H CA 1.859 57.861 56.048 -0.075 0.000 1.302 168 H CB -0.437 29.203 29.762 -0.203 0.000 1.373 168 H HN 0.407 nan 8.280 nan 0.000 0.497 169 L N 0.239 121.550 121.223 0.148 0.000 2.013 169 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 169 L C 2.981 179.878 176.870 0.045 0.000 1.073 169 L CA 1.133 56.044 54.840 0.118 0.000 0.753 169 L CB -0.580 41.528 42.059 0.082 0.000 0.890 169 L HN 0.228 nan 8.230 nan 0.000 0.432 170 A N -0.097 122.712 122.820 -0.018 0.000 1.917 170 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 170 A C 2.377 179.940 177.584 -0.036 0.000 1.182 170 A CA 2.050 54.052 52.037 -0.059 0.000 0.633 170 A CB -0.787 18.145 19.000 -0.113 0.000 0.819 170 A HN 0.461 nan 8.150 nan 0.000 0.448 171 A N -2.243 120.567 122.820 -0.016 0.000 2.206 171 A HA 0.388 4.708 4.320 -0.000 0.000 0.211 171 A C 1.810 179.417 177.584 0.039 0.000 1.158 171 A CA 1.341 53.380 52.037 0.003 0.000 0.761 171 A CB -0.833 18.166 19.000 -0.001 0.000 0.801 171 A HN 2.020 nan 8.150 nan 0.000 0.473 172 G N -1.998 106.837 108.800 0.058 0.000 2.134 172 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.209 172 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.209 172 G C 0.002 174.949 174.900 0.078 0.000 0.993 172 G CA -0.086 45.043 45.100 0.047 0.000 0.669 172 G HN 0.713 nan 8.290 nan 0.000 0.519 173 F N 3.535 123.492 119.950 0.012 0.000 2.571 173 F HA 0.466 4.993 4.527 -0.000 0.000 0.384 173 F C -1.061 174.725 175.800 -0.024 0.000 1.058 173 F CA -1.745 56.256 58.000 0.002 0.000 1.200 173 F CB 0.552 39.567 39.000 0.024 0.000 1.077 173 F HN 0.043 nan 8.300 nan 0.000 0.558 174 P HA -0.113 nan 4.420 nan 0.000 0.263 174 P C 0.784 177.920 177.300 -0.274 0.000 1.195 174 P CA -0.043 62.842 63.100 -0.359 0.000 0.762 174 P CB 0.822 32.273 31.700 -0.416 0.000 0.799 175 L N 4.764 125.923 121.223 -0.106 0.000 1.997 175 L HA -0.265 4.075 4.340 -0.000 0.000 0.216 175 L C 2.219 178.888 176.870 -0.336 0.000 1.074 175 L CA 2.842 57.653 54.840 -0.048 0.000 0.763 175 L CB -1.690 40.424 42.059 0.091 0.000 0.890 175 L HN 0.485 nan 8.230 nan 0.000 0.434 176 S N -2.040 113.348 115.700 -0.521 0.000 2.547 176 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 176 S C 1.512 175.775 174.600 -0.561 0.000 0.980 176 S CA 0.850 58.475 58.200 -0.958 0.000 0.941 176 S CB -0.590 62.314 63.200 -0.493 0.000 0.763 176 S HN 0.669 nan 8.310 nan 0.000 0.532 177 E N 0.851 120.836 120.200 -0.358 0.000 2.479 177 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 177 E C 1.791 178.439 176.600 0.080 0.000 1.049 177 E CA 0.531 56.811 56.400 -0.200 0.000 0.870 177 E CB 0.366 29.797 29.700 -0.448 0.000 0.944 177 E HN 0.649 nan 8.360 nan 0.000 0.492 178 V N -2.271 117.692 119.914 0.083 0.000 2.970 178 V HA 0.217 4.337 4.120 -0.000 0.000 0.260 178 V C 0.870 176.995 176.094 0.051 0.000 1.100 178 V CA 0.938 63.321 62.300 0.138 0.000 1.122 178 V CB -0.208 31.684 31.823 0.115 0.000 0.721 178 V HN 0.172 nan 8.190 nan 0.000 0.483 179 G N 0.614 109.425 108.800 0.017 0.000 2.343 179 G HA2 0.284 4.243 3.960 -0.000 0.000 0.289 179 G HA3 0.284 4.243 3.960 -0.000 0.000 0.289 179 G C -0.586 174.360 174.900 0.078 0.000 1.295 179 G CA -0.696 44.431 45.100 0.046 0.000 0.869 179 G HN 0.768 nan 8.290 nan 0.000 0.522 180 R N 0.175 120.738 120.500 0.105 0.000 2.694 180 R HA 0.477 4.817 4.340 -0.000 0.000 0.268 180 R C -2.359 174.099 176.300 0.264 0.000 1.061 180 R CA -0.835 55.350 56.100 0.142 0.000 1.133 180 R CB 0.403 30.758 30.300 0.091 0.000 1.020 180 R HN 0.338 nan 8.270 nan 0.000 0.475 181 P HA 0.096 nan 4.420 nan 0.000 0.275 181 P C -0.785 176.543 177.300 0.047 0.000 1.227 181 P CA -0.158 63.067 63.100 0.207 0.000 0.781 181 P CB 0.765 32.564 31.700 0.165 0.000 0.906 182 L N 2.573 123.770 121.223 -0.042 0.000 2.295 182 L HA 0.315 4.655 4.340 -0.000 0.000 0.285 182 L C 1.093 177.918 176.870 -0.075 0.000 1.035 182 L CA -0.674 54.127 54.840 -0.065 0.000 0.806 182 L CB 0.782 42.790 42.059 -0.085 0.000 1.214 182 L HN 0.313 nan 8.230 nan 0.000 0.426 183 E N 1.186 121.330 120.200 -0.094 0.000 2.415 183 E HA -0.121 4.229 4.350 -0.000 0.000 0.262 183 E C 0.232 176.776 176.600 -0.093 0.000 1.038 183 E CA -0.069 56.289 56.400 -0.071 0.000 0.921 183 E CB 0.862 30.527 29.700 -0.059 0.000 0.950 183 E HN 0.524 nan 8.360 nan 0.000 0.438 184 D N 1.615 122.036 120.400 0.035 0.000 2.203 184 D HA -0.246 4.394 4.640 -0.000 0.000 0.199 184 D C 1.695 178.013 176.300 0.031 0.000 0.997 184 D CA 1.497 55.548 54.000 0.086 0.000 0.863 184 D CB 0.060 40.949 40.800 0.147 0.000 0.928 184 D HN 0.639 nan 8.370 nan 0.000 0.458 185 H N -0.585 118.498 119.070 0.022 0.000 2.547 185 H HA 0.105 4.661 4.556 -0.000 0.000 0.272 185 H C 1.123 176.452 175.328 0.002 0.000 0.989 185 H CA 0.834 56.887 56.048 0.008 0.000 1.214 185 H CB -0.035 29.733 29.762 0.009 0.000 1.389 185 H HN 0.276 nan 8.280 nan 0.000 0.577 186 E N 0.964 120.894 120.200 -0.450 0.000 2.442 186 E HA 0.167 4.517 4.350 -0.000 0.000 0.195 186 E C 0.165 176.687 176.600 -0.129 0.000 1.030 186 E CA -0.114 56.107 56.400 -0.297 0.000 0.869 186 E CB 0.486 29.988 29.700 -0.330 0.000 0.857 186 E HN 0.476 nan 8.360 nan 0.000 0.505 187 I N 2.153 122.652 120.570 -0.119 0.000 2.337 187 I HA 0.045 4.215 4.170 -0.000 0.000 0.291 187 I C -0.035 176.038 176.117 -0.074 0.000 1.046 187 I CA -0.547 60.688 61.300 -0.109 0.000 1.324 187 I CB 1.067 38.964 38.000 -0.171 0.000 1.409 187 I HN -0.216 nan 8.210 nan 0.000 0.494 188 V N 7.224 127.105 119.914 -0.055 0.000 2.637 188 V HA 0.183 4.303 4.120 -0.000 0.000 0.296 188 V C 0.349 176.405 176.094 -0.063 0.000 1.046 188 V CA -0.015 62.266 62.300 -0.031 0.000 1.066 188 V CB 0.909 32.730 31.823 -0.002 0.000 0.968 188 V HN 0.640 nan 8.190 nan 0.000 0.483 189 R N 3.083 123.544 120.500 -0.065 0.000 2.686 189 R HA 0.607 4.947 4.340 -0.000 0.000 0.286 189 R C -0.639 175.619 176.300 -0.069 0.000 0.969 189 R CA -0.524 55.483 56.100 -0.156 0.000 0.898 189 R CB 1.637 31.826 30.300 -0.184 0.000 1.183 189 R HN 0.626 nan 8.270 nan 0.000 0.456 190 F N -0.053 119.887 119.950 -0.016 0.000 2.370 190 F HA 0.547 5.074 4.527 -0.000 0.000 0.324 190 F C -0.091 175.703 175.800 -0.011 0.000 1.116 190 F CA -0.781 57.212 58.000 -0.011 0.000 1.123 190 F CB 0.731 39.724 39.000 -0.012 0.000 1.238 190 F HN 0.202 nan 8.300 nan 0.000 0.536 191 N N 1.087 119.966 118.700 0.299 0.000 2.466 191 N HA 0.606 5.346 4.740 -0.000 0.000 0.294 191 N C -1.355 174.308 175.510 0.254 0.000 1.129 191 N CA -0.896 52.264 53.050 0.183 0.000 0.931 191 N CB 1.907 40.451 38.487 0.095 0.000 1.193 191 N HN 0.532 nan 8.380 nan 0.000 0.500 192 R N 0.442 121.040 120.500 0.163 0.000 2.533 192 R HA 0.408 4.748 4.340 -0.000 0.000 0.288 192 R C -2.819 173.524 176.300 0.073 0.000 1.039 192 R CA -1.285 54.897 56.100 0.137 0.000 0.909 192 R CB -0.133 30.277 30.300 0.183 0.000 1.195 192 R HN 0.362 nan 8.270 nan 0.000 0.438 193 P HA 0.177 nan 4.420 nan 0.000 0.264 193 P C -0.537 176.785 177.300 0.036 0.000 1.193 193 P CA -0.182 62.940 63.100 0.037 0.000 0.763 193 P CB 0.673 32.391 31.700 0.029 0.000 0.810 194 A N 3.057 125.894 122.820 0.029 0.000 2.313 194 A HA 0.261 4.580 4.320 -0.000 0.000 0.261 194 A C 0.072 177.674 177.584 0.030 0.000 1.090 194 A CA -0.611 51.443 52.037 0.028 0.000 0.807 194 A CB 0.253 19.264 19.000 0.018 0.000 1.055 194 A HN 0.419 nan 8.150 nan 0.000 0.492 195 V N 2.646 122.582 119.914 0.036 0.000 2.493 195 V HA 0.051 4.171 4.120 -0.000 0.000 0.292 195 V C 0.210 176.317 176.094 0.023 0.000 1.016 195 V CA 0.170 62.491 62.300 0.035 0.000 1.097 195 V CB -0.091 31.759 31.823 0.046 0.000 0.947 195 V HN 0.843 nan 8.190 nan 0.000 0.479 196 E N 5.111 125.323 120.200 0.020 0.000 2.266 196 E HA 0.358 4.708 4.350 -0.000 0.000 0.277 196 E C -0.396 176.210 176.600 0.010 0.000 1.018 196 E CA -0.466 55.942 56.400 0.013 0.000 0.840 196 E CB 1.286 30.994 29.700 0.013 0.000 1.082 196 E HN 0.601 nan 8.360 nan 0.000 0.395 197 Q N 0.990 120.794 119.800 0.006 0.000 2.222 197 Q HA 0.232 4.572 4.340 -0.000 0.000 0.252 197 Q C -0.609 175.393 176.000 0.003 0.000 0.926 197 Q CA -0.260 55.545 55.803 0.003 0.000 0.899 197 Q CB 1.210 29.948 28.738 -0.001 0.000 1.250 197 Q HN 0.375 nan 8.270 nan 0.000 0.441 198 D N 1.134 121.535 120.400 0.002 0.000 2.735 198 D HA 0.248 4.888 4.640 -0.000 0.000 0.291 198 D C 0.482 176.782 176.300 0.000 0.000 1.205 198 D CA 0.543 54.544 54.000 0.002 0.000 0.777 198 D CB 0.184 40.987 40.800 0.004 0.000 1.234 198 D HN 0.833 nan 8.370 nan 0.000 0.520 199 G N 2.644 111.443 108.800 -0.002 0.000 2.557 199 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.292 199 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.292 199 G C 0.819 175.717 174.900 -0.004 0.000 1.162 199 G CA 0.281 45.380 45.100 -0.003 0.000 0.964 199 G HN 0.413 nan 8.290 nan 0.000 0.541 200 E N 1.836 122.033 120.200 -0.004 0.000 2.478 200 E HA 0.400 4.750 4.350 -0.000 0.000 0.194 200 E C 1.271 177.868 176.600 -0.005 0.000 1.045 200 E CA 0.755 57.152 56.400 -0.006 0.000 0.868 200 E CB 0.335 30.032 29.700 -0.006 0.000 0.885 200 E HN 0.852 nan 8.360 nan 0.000 0.505 201 A N 1.297 124.115 122.820 -0.002 0.000 2.306 201 A HA 0.588 4.908 4.320 -0.000 0.000 0.314 201 A C -0.249 177.335 177.584 0.001 0.000 1.164 201 A CA -0.519 51.519 52.037 0.001 0.000 0.822 201 A CB 0.545 19.547 19.000 0.004 0.000 1.130 201 A HN 0.092 nan 8.150 nan 0.000 0.496 202 L N 2.244 123.469 121.223 0.003 0.000 2.307 202 L HA 0.572 4.911 4.340 -0.000 0.000 0.284 202 L C -0.841 176.038 176.870 0.014 0.000 1.023 202 L CA -0.825 54.019 54.840 0.006 0.000 0.810 202 L CB 1.687 43.748 42.059 0.003 0.000 1.231 202 L HN 0.376 nan 8.230 nan 0.000 0.423 203 V N 2.450 122.375 119.914 0.017 0.000 2.407 203 V HA 0.794 4.914 4.120 -0.000 0.000 0.291 203 V C 0.387 176.496 176.094 0.026 0.000 1.018 203 V CA -0.192 62.120 62.300 0.021 0.000 0.842 203 V CB 1.152 32.985 31.823 0.017 0.000 0.996 203 V HN 0.976 nan 8.190 nan 0.000 0.426 204 G N 2.868 111.687 108.800 0.031 0.000 3.085 204 G HA2 0.749 4.709 3.960 -0.000 0.000 0.264 204 G HA3 0.749 4.709 3.960 -0.000 0.000 0.264 204 G C -1.355 173.564 174.900 0.032 0.000 1.206 204 G CA -0.378 44.743 45.100 0.034 0.000 0.809 204 G HN 0.732 nan 8.290 nan 0.000 0.592 205 V N -0.762 119.170 119.914 0.030 0.000 3.078 205 V HA 0.627 4.747 4.120 -0.000 0.000 0.311 205 V C -0.676 175.435 176.094 0.029 0.000 1.138 205 V CA -0.774 61.542 62.300 0.027 0.000 1.007 205 V CB 2.088 33.921 31.823 0.017 0.000 1.045 205 V HN 0.622 nan 8.190 nan 0.000 0.432 206 V N 5.639 125.574 119.914 0.035 0.000 2.403 206 V HA 0.146 4.266 4.120 -0.000 0.000 0.265 206 V C 1.522 177.630 176.094 0.023 0.000 1.034 206 V CA 1.056 63.380 62.300 0.039 0.000 1.036 206 V CB 0.451 32.300 31.823 0.043 0.000 1.032 206 V HN 1.121 nan 8.190 nan 0.000 0.478 207 S N 3.528 119.241 115.700 0.021 0.000 2.470 207 S HA 0.441 4.911 4.470 -0.000 0.000 0.225 207 S C 0.660 175.266 174.600 0.011 0.000 1.006 207 S CA 0.364 58.560 58.200 -0.006 0.000 0.934 207 S CB 0.305 63.468 63.200 -0.063 0.000 0.778 207 S HN 1.226 nan 8.310 nan 0.000 0.517 208 A N 0.610 123.455 122.820 0.042 0.000 2.594 208 A HA 0.606 4.926 4.320 -0.000 0.000 0.296 208 A C -1.306 176.186 177.584 -0.154 0.000 1.056 208 A CA -0.798 51.222 52.037 -0.028 0.000 0.693 208 A CB 0.686 19.693 19.000 0.012 0.000 1.278 208 A HN 0.186 nan 8.150 nan 0.000 0.408 209 I N 2.026 122.439 120.570 -0.262 0.000 2.331 209 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 209 I C -0.223 175.421 176.117 -0.789 0.000 0.998 209 I CA -0.149 60.885 61.300 -0.443 0.000 1.267 209 I CB 1.258 39.058 38.000 -0.333 0.000 1.386 209 I HN 0.755 nan 8.210 nan 0.000 0.476 210 D N 6.890 126.785 120.400 -0.841 0.000 2.422 210 D HA 0.119 4.759 4.640 -0.000 0.000 0.227 210 D C 0.064 176.084 176.300 -0.467 0.000 1.190 210 D CA -0.070 53.407 54.000 -0.872 0.000 0.905 210 D CB 0.280 40.415 40.800 -1.107 0.000 1.034 210 D HN 0.281 nan 8.370 nan 0.000 0.507 211 H N 3.729 122.689 119.070 -0.183 0.000 2.551 211 H HA 0.215 4.771 4.556 -0.000 0.000 0.358 211 H C -1.448 173.667 175.328 -0.354 0.000 1.151 211 H CA -1.601 54.368 56.048 -0.131 0.000 1.374 211 H CB 0.855 30.558 29.762 -0.099 0.000 1.473 211 H HN 0.438 nan 8.280 nan 0.000 0.574 212 P HA 0.057 nan 4.420 nan 0.000 0.257 212 P C 0.535 177.763 177.300 -0.121 0.000 1.325 212 P CA 0.284 63.251 63.100 -0.222 0.000 0.850 212 P CB -0.035 31.455 31.700 -0.351 0.000 1.324 213 F N 0.424 120.413 119.950 0.064 0.000 2.335 213 F HA 0.306 4.833 4.527 -0.000 0.000 0.296 213 F C 1.943 177.546 175.800 -0.327 0.000 1.091 213 F CA 0.877 58.823 58.000 -0.089 0.000 1.399 213 F CB -1.239 37.671 39.000 -0.150 0.000 1.067 213 F HN 0.085 nan 8.300 nan 0.000 0.520 214 G N 0.998 109.595 108.800 -0.340 0.000 2.171 214 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.238 214 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.238 214 G C -0.188 174.498 174.900 -0.358 0.000 1.039 214 G CA -0.265 44.355 45.100 -0.801 0.000 0.759 214 G HN 0.282 nan 8.290 nan 0.000 0.501 215 N N -0.644 117.959 118.700 -0.161 0.000 2.503 215 N HA 0.430 5.170 4.740 -0.000 0.000 0.267 215 N C 0.144 175.597 175.510 -0.095 0.000 1.214 215 N CA -0.104 52.951 53.050 0.008 0.000 0.959 215 N CB 1.755 40.413 38.487 0.285 0.000 1.142 215 N HN 0.101 nan 8.380 nan 0.000 0.455 216 V N 2.144 122.090 119.914 0.052 0.000 2.334 216 V HA 0.215 4.335 4.120 -0.000 0.000 0.281 216 V C -0.634 175.597 176.094 0.228 0.000 1.016 216 V CA -0.810 61.513 62.300 0.038 0.000 0.832 216 V CB 0.245 32.075 31.823 0.012 0.000 0.999 216 V HN 0.509 nan 8.190 nan 0.000 0.439 217 W N 3.609 124.881 121.300 -0.047 0.000 2.351 217 W HA 0.592 5.252 4.660 -0.000 0.000 0.311 217 W C 0.867 177.343 176.519 -0.072 0.000 1.168 217 W CA -0.860 56.448 57.345 -0.062 0.000 1.200 217 W CB 1.267 30.701 29.460 -0.044 0.000 1.221 217 W HN 0.664 nan 8.180 nan 0.000 0.519 218 T N -0.728 113.899 114.554 0.122 0.000 2.893 218 T HA 0.261 4.610 4.350 -0.000 0.000 0.279 218 T C 0.763 175.460 174.700 -0.005 0.000 0.991 218 T CA -0.645 61.489 62.100 0.057 0.000 0.950 218 T CB 1.252 70.151 68.868 0.050 0.000 1.223 218 T HN 0.404 nan 8.240 nan 0.000 0.585 219 N N -0.462 118.247 118.700 0.015 0.000 2.203 219 N HA 0.097 4.837 4.740 -0.000 0.000 0.207 219 N C -0.079 175.585 175.510 0.257 0.000 1.130 219 N CA -0.317 52.733 53.050 0.001 0.000 0.861 219 N CB -0.327 38.145 38.487 -0.025 0.000 1.005 219 N HN 0.682 nan 8.380 nan 0.000 0.507 220 I N 1.990 122.693 120.570 0.221 0.000 2.421 220 I HA 0.045 4.215 4.170 -0.000 0.000 0.291 220 I C 0.290 176.529 176.117 0.202 0.000 1.089 220 I CA -0.337 61.065 61.300 0.171 0.000 1.354 220 I CB -0.045 37.994 38.000 0.064 0.000 1.413 220 I HN 0.121 nan 8.210 nan 0.000 0.513 221 H N 5.800 124.867 119.070 -0.004 0.000 2.488 221 H HA 0.267 4.822 4.556 -0.000 0.000 0.347 221 H C 1.294 176.467 175.328 -0.259 0.000 1.174 221 H CA -0.657 55.190 56.048 -0.335 0.000 1.307 221 H CB 1.020 30.499 29.762 -0.472 0.000 1.517 221 H HN 0.550 nan 8.280 nan 0.000 0.554 222 R N 0.480 120.397 120.500 -0.970 0.000 2.119 222 R HA -0.197 4.143 4.340 -0.000 0.000 0.246 222 R C 1.492 177.603 176.300 -0.315 0.000 1.146 222 R CA 2.213 57.945 56.100 -0.613 0.000 0.962 222 R CB -1.255 28.649 30.300 -0.661 0.000 0.863 222 R HN 0.696 nan 8.270 nan 0.000 0.442 223 T N -1.823 112.657 114.554 -0.123 0.000 2.962 223 T HA -0.081 4.269 4.350 -0.000 0.000 0.270 223 T C 1.242 175.933 174.700 -0.016 0.000 1.088 223 T CA 1.247 63.350 62.100 0.005 0.000 1.127 223 T CB -0.175 68.749 68.868 0.095 0.000 0.883 223 T HN 0.269 nan 8.240 nan 0.000 0.493 224 D N 1.216 121.611 120.400 -0.008 0.000 2.137 224 D HA 0.118 4.757 4.640 -0.000 0.000 0.202 224 D C 2.192 178.463 176.300 -0.048 0.000 0.970 224 D CA 0.602 54.593 54.000 -0.014 0.000 0.837 224 D CB -0.141 40.670 40.800 0.018 0.000 0.981 224 D HN 0.368 nan 8.370 nan 0.000 0.475 225 L N 1.283 122.451 121.223 -0.091 0.000 1.994 225 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 225 L C 2.363 179.173 176.870 -0.099 0.000 1.071 225 L CA 1.283 56.060 54.840 -0.105 0.000 0.745 225 L CB -0.523 41.440 42.059 -0.161 0.000 0.892 225 L HN 0.094 nan 8.230 nan 0.000 0.431 226 E N 0.342 120.471 120.200 -0.118 0.000 2.516 226 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 226 E C 1.804 178.363 176.600 -0.068 0.000 1.069 226 E CA 0.494 56.834 56.400 -0.101 0.000 0.876 226 E CB -0.066 29.562 29.700 -0.121 0.000 0.843 226 E HN 0.423 nan 8.360 nan 0.000 0.530 227 K N 0.764 121.130 120.400 -0.057 0.000 2.116 227 K HA 0.047 4.367 4.320 -0.000 0.000 0.203 227 K C 1.593 178.172 176.600 -0.035 0.000 1.052 227 K CA 0.928 57.191 56.287 -0.040 0.000 0.952 227 K CB 0.063 32.544 32.500 -0.031 0.000 0.729 227 K HN 0.177 nan 8.250 nan 0.000 0.446 228 A N 0.175 122.972 122.820 -0.039 0.000 2.411 228 A HA 0.284 4.604 4.320 -0.000 0.000 0.251 228 A C 0.846 178.408 177.584 -0.037 0.000 1.317 228 A CA 0.411 52.428 52.037 -0.033 0.000 0.904 228 A CB -0.340 18.643 19.000 -0.029 0.000 0.993 228 A HN 0.441 nan 8.150 nan 0.000 0.504 229 G N -0.216 108.557 108.800 -0.044 0.000 2.225 229 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.267 229 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.267 229 G C 0.023 174.891 174.900 -0.054 0.000 1.024 229 G CA 0.540 45.612 45.100 -0.046 0.000 0.784 229 G HN 0.545 nan 8.290 nan 0.000 0.507 230 I N 0.891 121.419 120.570 -0.070 0.000 2.315 230 I HA 0.612 4.781 4.170 -0.000 0.000 0.291 230 I C 1.006 177.047 176.117 -0.127 0.000 1.006 230 I CA 0.215 61.467 61.300 -0.081 0.000 1.265 230 I CB 1.373 39.327 38.000 -0.077 0.000 1.387 230 I HN 0.218 nan 8.210 nan 0.000 0.475 231 G N 4.272 112.999 108.800 -0.120 0.000 2.788 231 G HA2 0.449 4.409 3.960 -0.000 0.000 0.293 231 G HA3 0.449 4.409 3.960 -0.000 0.000 0.293 231 G C -1.399 173.430 174.900 -0.118 0.000 1.392 231 G CA -0.622 44.362 45.100 -0.192 0.000 0.810 231 G HN 0.235 nan 8.290 nan 0.000 0.508 232 Y N 0.416 120.684 120.300 -0.052 0.000 2.895 232 Y HA 0.267 4.817 4.550 -0.000 0.000 0.334 232 Y C 1.756 177.636 175.900 -0.032 0.000 1.261 232 Y CA 1.825 59.899 58.100 -0.043 0.000 1.560 232 Y CB 0.565 38.998 38.460 -0.045 0.000 1.253 232 Y HN 1.352 nan 8.280 nan 0.000 0.582 233 G N 0.908 109.805 108.800 0.163 0.000 2.234 233 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.235 233 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.235 233 G C 0.323 175.252 174.900 0.047 0.000 0.997 233 G CA -0.264 44.883 45.100 0.078 0.000 0.623 233 G HN 1.112 nan 8.290 nan 0.000 0.514 234 A N 0.577 123.420 122.820 0.037 0.000 2.492 234 A HA 0.605 4.924 4.320 -0.000 0.000 0.254 234 A C 0.756 178.352 177.584 0.020 0.000 1.091 234 A CA 0.768 52.814 52.037 0.015 0.000 0.768 234 A CB 0.080 19.075 19.000 -0.007 0.000 1.028 234 A HN 0.828 nan 8.150 nan 0.000 0.498 235 R N 2.887 123.398 120.500 0.018 0.000 2.351 235 R HA 0.402 4.742 4.340 -0.000 0.000 0.318 235 R C -1.013 175.299 176.300 0.020 0.000 1.055 235 R CA 0.159 56.272 56.100 0.021 0.000 0.968 235 R CB -0.130 30.181 30.300 0.018 0.000 0.974 235 R HN 0.697 nan 8.270 nan 0.000 0.439 236 L N 4.430 125.670 121.223 0.028 0.000 2.346 236 L HA 0.554 4.894 4.340 -0.000 0.000 0.274 236 L C -0.011 176.885 176.870 0.044 0.000 1.007 236 L CA -1.052 53.805 54.840 0.029 0.000 0.818 236 L CB 2.038 44.111 42.059 0.024 0.000 1.284 236 L HN 0.565 nan 8.230 nan 0.000 0.424 237 R N 2.704 123.228 120.500 0.040 0.000 2.343 237 R HA 0.583 4.923 4.340 -0.000 0.000 0.320 237 R C -1.565 174.773 176.300 0.063 0.000 0.956 237 R CA -0.707 55.425 56.100 0.053 0.000 0.836 237 R CB 1.386 31.705 30.300 0.031 0.000 1.151 237 R HN 0.444 nan 8.270 nan 0.000 0.450 238 L N 3.996 125.284 121.223 0.108 0.000 2.342 238 L HA 0.438 4.777 4.340 -0.000 0.000 0.276 238 L C -1.242 175.730 176.870 0.169 0.000 0.997 238 L CA 0.021 54.933 54.840 0.120 0.000 0.838 238 L CB 2.030 44.156 42.059 0.112 0.000 1.224 238 L HN 0.555 nan 8.230 nan 0.000 0.416 239 T N 6.415 121.031 114.554 0.103 0.000 2.733 239 T HA 0.526 4.876 4.350 -0.000 0.000 0.294 239 T C 0.127 174.889 174.700 0.103 0.000 0.956 239 T CA -0.216 61.931 62.100 0.078 0.000 0.987 239 T CB 0.384 69.269 68.868 0.029 0.000 0.920 239 T HN 0.453 nan 8.240 nan 0.000 0.470 240 L N 2.718 124.027 121.223 0.143 0.000 2.343 240 L HA 0.382 4.722 4.340 -0.000 0.000 0.275 240 L C 0.855 177.774 176.870 0.082 0.000 1.056 240 L CA -0.601 54.323 54.840 0.140 0.000 0.804 240 L CB 0.852 43.051 42.059 0.234 0.000 1.203 240 L HN 0.613 nan 8.230 nan 0.000 0.440 241 D N 1.821 122.264 120.400 0.072 0.000 2.983 241 D HA -0.212 4.428 4.640 -0.000 0.000 0.225 241 D C 1.187 177.505 176.300 0.031 0.000 1.174 241 D CA 1.424 55.455 54.000 0.052 0.000 0.831 241 D CB -0.640 40.196 40.800 0.061 0.000 1.104 241 D HN 1.038 nan 8.370 nan 0.000 0.421 242 G N -1.744 107.072 108.800 0.027 0.000 2.302 242 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.263 242 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.263 242 G C 1.114 176.013 174.900 -0.003 0.000 0.995 242 G CA 1.509 46.617 45.100 0.013 0.000 0.622 242 G HN 1.381 nan 8.290 nan 0.000 0.538 243 V N -2.258 117.649 119.914 -0.013 0.000 3.604 243 V HA 0.623 4.743 4.120 -0.000 0.000 0.277 243 V C 0.890 176.934 176.094 -0.083 0.000 1.399 243 V CA 0.566 62.843 62.300 -0.037 0.000 1.034 243 V CB 0.306 32.113 31.823 -0.028 0.000 0.824 243 V HN 0.325 nan 8.190 nan 0.000 0.439 244 L N 3.101 124.263 121.223 -0.101 0.000 2.321 244 L HA 0.550 4.890 4.340 -0.000 0.000 0.272 244 L C -2.412 174.270 176.870 -0.313 0.000 1.050 244 L CA -1.682 53.007 54.840 -0.251 0.000 0.893 244 L CB 0.749 42.659 42.059 -0.249 0.000 1.272 244 L HN 0.105 nan 8.230 nan 0.000 0.435 245 P HA 0.218 nan 4.420 nan 0.000 0.274 245 P C -0.962 176.096 177.300 -0.403 0.000 1.264 245 P CA -0.010 62.969 63.100 -0.202 0.000 0.795 245 P CB 0.482 32.103 31.700 -0.132 0.000 1.064 246 F N -1.142 118.804 119.950 -0.006 0.000 2.683 246 F HA 0.240 4.767 4.527 -0.000 0.000 0.333 246 F C -0.415 175.388 175.800 0.006 0.000 1.160 246 F CA -0.346 57.653 58.000 -0.002 0.000 1.099 246 F CB 1.482 40.484 39.000 0.005 0.000 1.344 246 F HN 0.195 nan 8.300 nan 0.000 0.534 247 E N 2.462 122.782 120.200 0.201 0.000 2.199 247 E HA 0.899 5.249 4.350 -0.000 0.000 0.265 247 E C -1.093 175.571 176.600 0.107 0.000 0.882 247 E CA -0.978 55.492 56.400 0.117 0.000 0.759 247 E CB 2.464 32.204 29.700 0.068 0.000 1.148 247 E HN 0.671 nan 8.360 nan 0.000 0.412 248 A N 3.543 126.413 122.820 0.083 0.000 2.586 248 A HA 0.643 4.963 4.320 -0.000 0.000 0.291 248 A C -2.896 174.722 177.584 0.056 0.000 1.062 248 A CA -1.249 50.830 52.037 0.069 0.000 0.666 248 A CB 1.476 20.520 19.000 0.074 0.000 1.281 248 A HN 0.376 nan 8.150 nan 0.000 0.421 249 P HA 0.478 nan 4.420 nan 0.000 0.282 249 P C -0.674 176.665 177.300 0.065 0.000 1.259 249 P CA -0.518 62.611 63.100 0.049 0.000 0.826 249 P CB 0.838 32.563 31.700 0.041 0.000 1.064 250 L N 2.448 123.715 121.223 0.073 0.000 2.456 250 L HA 0.246 4.586 4.340 -0.000 0.000 0.277 250 L C 0.185 177.183 176.870 0.213 0.000 1.124 250 L CA 0.935 55.844 54.840 0.115 0.000 0.880 250 L CB -0.927 41.167 42.059 0.058 0.000 1.192 250 L HN 0.514 nan 8.230 nan 0.000 0.463 251 T N 2.468 117.134 114.554 0.187 0.000 2.942 251 T HA 0.615 4.965 4.350 -0.000 0.000 0.289 251 T C -2.178 172.570 174.700 0.079 0.000 1.044 251 T CA -1.724 60.421 62.100 0.076 0.000 1.023 251 T CB 1.567 70.427 68.868 -0.012 0.000 1.123 251 T HN 0.357 nan 8.240 nan 0.000 0.512 252 P HA 0.202 nan 4.420 nan 0.000 0.227 252 P C 0.461 177.622 177.300 -0.231 0.000 1.161 252 P CA 0.549 63.488 63.100 -0.269 0.000 0.788 252 P CB 0.300 31.674 31.700 -0.545 0.000 0.822 253 T N -3.078 111.296 114.554 -0.300 0.000 2.812 253 T HA 0.400 4.750 4.350 -0.000 0.000 0.294 253 T C 0.087 174.488 174.700 -0.499 0.000 1.159 253 T CA -0.557 61.246 62.100 -0.496 0.000 1.008 253 T CB 0.212 68.898 68.868 -0.304 0.000 1.289 253 T HN -0.361 nan 8.240 nan 0.000 0.514 254 F N 1.196 120.956 119.950 -0.316 0.000 2.102 254 F HA 0.133 4.660 4.527 -0.000 0.000 0.298 254 F C 2.730 178.441 175.800 -0.148 0.000 1.105 254 F CA 1.303 59.144 58.000 -0.264 0.000 1.239 254 F CB -0.895 37.939 39.000 -0.277 0.000 0.991 254 F HN 0.634 nan 8.300 nan 0.000 0.474 255 A N -0.311 122.543 122.820 0.057 0.000 2.121 255 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 255 A C 1.623 179.201 177.584 -0.010 0.000 1.154 255 A CA 1.462 53.510 52.037 0.018 0.000 0.679 255 A CB -0.753 18.250 19.000 0.005 0.000 0.795 255 A HN 0.286 nan 8.150 nan 0.000 0.458 256 D N 0.203 120.580 120.400 -0.038 0.000 2.378 256 D HA 0.042 4.682 4.640 -0.000 0.000 0.222 256 D C 1.659 177.950 176.300 -0.014 0.000 0.980 256 D CA 1.021 54.996 54.000 -0.041 0.000 0.907 256 D CB -0.040 40.717 40.800 -0.072 0.000 0.899 256 D HN 0.501 nan 8.370 nan 0.000 0.527 257 A N -0.018 122.804 122.820 0.003 0.000 2.218 257 A HA 0.464 4.784 4.320 -0.000 0.000 0.209 257 A C 1.557 179.153 177.584 0.019 0.000 1.168 257 A CA 1.021 53.070 52.037 0.020 0.000 0.804 257 A CB 0.068 19.091 19.000 0.038 0.000 0.834 257 A HN 0.294 nan 8.150 nan 0.000 0.482 258 G N -0.089 108.718 108.800 0.012 0.000 2.669 258 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.250 258 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.250 258 G C -0.405 174.503 174.900 0.013 0.000 1.247 258 G CA -0.178 44.929 45.100 0.011 0.000 0.958 258 G HN 0.438 nan 8.290 nan 0.000 0.559 259 E N 1.203 121.412 120.200 0.016 0.000 2.534 259 E HA 0.161 4.511 4.350 -0.000 0.000 0.264 259 E C 1.098 177.709 176.600 0.019 0.000 0.981 259 E CA 0.164 56.574 56.400 0.017 0.000 0.948 259 E CB 0.399 30.111 29.700 0.021 0.000 0.934 259 E HN 0.521 nan 8.360 nan 0.000 0.459 260 I N 1.250 121.828 120.570 0.013 0.000 2.919 260 I HA -0.184 3.986 4.170 -0.000 0.000 0.303 260 I C 1.684 177.813 176.117 0.021 0.000 1.221 260 I CA 1.686 62.993 61.300 0.010 0.000 1.444 260 I CB -0.139 37.865 38.000 0.006 0.000 1.331 260 I HN 0.869 nan 8.210 nan 0.000 0.572 261 G N 4.001 112.814 108.800 0.021 0.000 2.253 261 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.251 261 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.251 261 G C 0.302 175.233 174.900 0.052 0.000 0.998 261 G CA -0.169 44.955 45.100 0.039 0.000 0.621 261 G HN 0.595 nan 8.290 nan 0.000 0.524 262 N N 0.853 119.581 118.700 0.046 0.000 2.453 262 N HA 0.417 5.157 4.740 -0.000 0.000 0.253 262 N C 0.643 176.187 175.510 0.057 0.000 1.252 262 N CA -0.303 52.779 53.050 0.053 0.000 0.917 262 N CB 0.401 38.915 38.487 0.044 0.000 1.117 262 N HN 0.170 nan 8.380 nan 0.000 0.442 263 I N 1.187 121.794 120.570 0.062 0.000 2.496 263 I HA 0.235 4.404 4.170 -0.000 0.000 0.285 263 I C 0.422 176.577 176.117 0.064 0.000 1.080 263 I CA -0.466 60.864 61.300 0.050 0.000 1.404 263 I CB -0.238 37.796 38.000 0.057 0.000 1.403 263 I HN 0.416 nan 8.210 nan 0.000 0.539 264 A N 8.017 130.892 122.820 0.090 0.000 2.355 264 A HA 0.801 5.121 4.320 -0.000 0.000 0.317 264 A C -0.580 177.122 177.584 0.197 0.000 1.094 264 A CA -0.555 51.555 52.037 0.122 0.000 0.764 264 A CB 1.102 20.157 19.000 0.093 0.000 1.230 264 A HN 0.595 nan 8.150 nan 0.000 0.448 265 I N 3.076 123.742 120.570 0.160 0.000 2.339 265 I HA 0.552 4.722 4.170 -0.000 0.000 0.290 265 I C -0.375 175.853 176.117 0.186 0.000 0.994 265 I CA -0.455 60.924 61.300 0.131 0.000 1.191 265 I CB 0.956 38.986 38.000 0.049 0.000 1.343 265 I HN 0.837 nan 8.210 nan 0.000 0.458 266 Y N 4.529 124.804 120.300 -0.041 0.000 2.829 266 Y HA 0.745 5.295 4.550 -0.000 0.000 0.322 266 Y C -1.738 174.118 175.900 -0.075 0.000 1.357 266 Y CA -1.498 56.571 58.100 -0.053 0.000 1.081 266 Y CB 1.134 39.496 38.460 -0.163 0.000 1.339 266 Y HN 0.165 nan 8.280 nan 0.000 0.469 267 L N 3.416 124.648 121.223 0.015 0.000 2.287 267 L HA 0.397 4.737 4.340 -0.000 0.000 0.287 267 L C -0.649 176.199 176.870 -0.037 0.000 1.022 267 L CA -0.852 53.902 54.840 -0.145 0.000 0.814 267 L CB 1.235 43.206 42.059 -0.147 0.000 1.217 267 L HN 0.816 nan 8.230 nan 0.000 0.420 268 N N 0.662 119.223 118.700 -0.231 0.000 2.322 268 N HA 0.025 4.765 4.740 -0.000 0.000 0.270 268 N C 0.891 176.331 175.510 -0.116 0.000 1.286 268 N CA -0.209 52.761 53.050 -0.133 0.000 0.948 268 N CB 0.344 38.477 38.487 -0.590 0.000 1.164 268 N HN 0.504 nan 8.380 nan 0.000 0.551 269 S N -1.837 113.820 115.700 -0.072 0.000 2.561 269 S HA -0.025 4.445 4.470 -0.000 0.000 0.225 269 S C 0.962 175.557 174.600 -0.009 0.000 0.977 269 S CA -0.085 58.118 58.200 0.005 0.000 0.926 269 S CB -0.453 62.807 63.200 0.100 0.000 0.769 269 S HN 0.644 nan 8.310 nan 0.000 0.533 270 R N 0.561 120.994 120.500 -0.112 0.000 2.362 270 R HA 0.382 4.722 4.340 -0.000 0.000 0.227 270 R C 1.393 177.691 176.300 -0.004 0.000 0.905 270 R CA 0.542 56.645 56.100 0.006 0.000 1.067 270 R CB -0.596 29.740 30.300 0.061 0.000 1.078 270 R HN 0.548 nan 8.270 nan 0.000 0.516 271 G N 0.811 109.531 108.800 -0.132 0.000 2.159 271 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.227 271 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.227 271 G C -0.363 174.228 174.900 -0.514 0.000 0.986 271 G CA -0.258 44.663 45.100 -0.298 0.000 0.651 271 G HN 0.318 nan 8.290 nan 0.000 0.523 272 Y N -0.728 119.405 120.300 -0.280 0.000 2.354 272 Y HA 0.627 5.177 4.550 -0.000 0.000 0.322 272 Y C 0.821 176.516 175.900 -0.341 0.000 1.253 272 Y CA -0.995 56.948 58.100 -0.262 0.000 1.272 272 Y CB 1.072 39.413 38.460 -0.200 0.000 1.255 272 Y HN 0.175 nan 8.280 nan 0.000 0.500 273 L N 2.308 123.463 121.223 -0.114 0.000 2.534 273 L HA 0.180 4.519 4.340 -0.000 0.000 0.271 273 L C -0.401 176.342 176.870 -0.211 0.000 1.178 273 L CA 0.879 55.608 54.840 -0.185 0.000 0.907 273 L CB -0.349 41.645 42.059 -0.108 0.000 1.164 273 L HN 0.578 nan 8.230 nan 0.000 0.482 274 S N 5.354 120.790 115.700 -0.441 0.000 2.632 274 S HA 0.688 5.158 4.470 -0.000 0.000 0.289 274 S C -0.863 173.519 174.600 -0.363 0.000 1.115 274 S CA -0.614 57.340 58.200 -0.409 0.000 0.889 274 S CB 1.880 64.733 63.200 -0.579 0.000 1.116 274 S HN 0.659 nan 8.310 nan 0.000 0.486 275 I N 0.924 121.450 120.570 -0.073 0.000 2.689 275 I HA 0.854 5.024 4.170 -0.000 0.000 0.299 275 I C -0.857 175.361 176.117 0.169 0.000 1.059 275 I CA -0.430 60.885 61.300 0.024 0.000 1.055 275 I CB 1.571 39.484 38.000 -0.145 0.000 1.243 275 I HN 0.871 nan 8.210 nan 0.000 0.425 276 A N 6.223 129.176 122.820 0.221 0.000 2.536 276 A HA 0.750 5.070 4.320 -0.000 0.000 0.293 276 A C -1.452 176.202 177.584 0.117 0.000 1.119 276 A CA -0.802 51.368 52.037 0.222 0.000 0.654 276 A CB 1.502 20.811 19.000 0.515 0.000 1.291 276 A HN 0.702 nan 8.150 nan 0.000 0.439 277 R N 0.053 120.590 120.500 0.060 0.000 2.720 277 R HA 0.455 4.795 4.340 -0.000 0.000 0.272 277 R C -0.641 175.665 176.300 0.011 0.000 0.991 277 R CA -0.906 55.218 56.100 0.041 0.000 1.010 277 R CB 1.025 31.343 30.300 0.030 0.000 1.141 277 R HN 0.685 nan 8.270 nan 0.000 0.494 278 N N 1.123 119.838 118.700 0.024 0.000 2.399 278 N HA 0.125 4.865 4.740 -0.000 0.000 0.259 278 N C -0.323 175.146 175.510 -0.068 0.000 1.160 278 N CA 0.816 53.861 53.050 -0.007 0.000 0.946 278 N CB 0.568 39.073 38.487 0.031 0.000 1.156 278 N HN 0.751 nan 8.380 nan 0.000 0.489 279 A N 1.725 124.442 122.820 -0.171 0.000 2.872 279 A HA 0.065 4.385 4.320 -0.000 0.000 0.273 279 A C 0.175 177.715 177.584 -0.073 0.000 1.442 279 A CA 1.131 53.084 52.037 -0.140 0.000 0.801 279 A CB -1.959 16.992 19.000 -0.081 0.000 1.031 279 A HN 1.193 nan 8.150 nan 0.000 0.582 280 A N -1.064 121.711 122.820 -0.075 0.000 2.610 280 A HA 0.821 5.141 4.320 -0.000 0.000 0.291 280 A C -0.046 177.517 177.584 -0.035 0.000 1.086 280 A CA 0.314 52.338 52.037 -0.023 0.000 0.677 280 A CB 0.538 19.542 19.000 0.007 0.000 1.278 280 A HN 1.348 nan 8.150 nan 0.000 0.414 281 S N 0.569 116.257 115.700 -0.019 0.000 2.513 281 S HA 0.353 4.823 4.470 -0.000 0.000 0.276 281 S C 0.859 175.430 174.600 -0.047 0.000 1.254 281 S CA -0.433 57.709 58.200 -0.096 0.000 1.053 281 S CB 1.281 64.405 63.200 -0.126 0.000 0.958 281 S HN 0.863 nan 8.310 nan 0.000 0.491 282 L N 3.750 124.924 121.223 -0.080 0.000 2.145 282 L HA 0.298 4.638 4.340 -0.000 0.000 0.201 282 L C 2.125 179.036 176.870 0.067 0.000 1.075 282 L CA 1.702 56.562 54.840 0.035 0.000 0.773 282 L CB -1.168 40.872 42.059 -0.030 0.000 0.936 282 L HN 0.749 nan 8.230 nan 0.000 0.451 283 A N -1.530 121.194 122.820 -0.161 0.000 1.903 283 A HA -0.093 4.226 4.320 -0.000 0.000 0.213 283 A C 2.034 179.592 177.584 -0.044 0.000 1.185 283 A CA 1.077 53.049 52.037 -0.108 0.000 0.628 283 A CB -0.781 18.088 19.000 -0.218 0.000 0.830 283 A HN 0.479 nan 8.150 nan 0.000 0.446 284 Y N 0.374 120.629 120.300 -0.074 0.000 2.163 284 Y HA -0.043 4.506 4.550 -0.000 0.000 0.288 284 Y C -0.114 175.618 175.900 -0.279 0.000 1.136 284 Y CA 1.114 59.099 58.100 -0.192 0.000 1.147 284 Y CB -2.192 36.181 38.460 -0.144 0.000 0.987 284 Y HN 0.291 nan 8.280 nan 0.000 0.509 285 P HA -0.149 nan 4.420 nan 0.000 0.217 285 P C 0.690 177.700 177.300 -0.483 0.000 1.150 285 P CA 1.732 64.566 63.100 -0.444 0.000 0.832 285 P CB -0.230 30.983 31.700 -0.812 0.000 0.787 286 Y N -3.582 116.816 120.300 0.163 0.000 2.457 286 Y HA 0.216 4.766 4.550 -0.000 0.000 0.263 286 Y C 0.356 176.409 175.900 0.255 0.000 1.164 286 Y CA -0.306 57.908 58.100 0.191 0.000 1.274 286 Y CB -1.374 37.178 38.460 0.152 0.000 1.097 286 Y HN 0.015 nan 8.280 nan 0.000 0.523 287 H N -0.753 118.396 119.070 0.133 0.000 2.770 287 H HA -0.153 4.403 4.556 -0.000 0.000 0.309 287 H C -0.437 174.974 175.328 0.139 0.000 1.206 287 H CA -0.021 56.104 56.048 0.127 0.000 1.147 287 H CB -1.936 27.879 29.762 0.089 0.000 1.422 287 H HN 0.265 nan 8.280 nan 0.000 0.420 288 L N 0.129 121.468 121.223 0.193 0.000 2.426 288 L HA 0.279 4.619 4.340 -0.000 0.000 0.271 288 L C 0.759 177.696 176.870 0.110 0.000 1.169 288 L CA 0.245 55.179 54.840 0.156 0.000 0.836 288 L CB 0.606 42.754 42.059 0.148 0.000 1.112 288 L HN 0.048 nan 8.230 nan 0.000 0.465 289 K N 1.789 122.247 120.400 0.096 0.000 2.469 289 K HA 0.219 4.539 4.320 -0.000 0.000 0.254 289 K C -0.845 175.785 176.600 0.051 0.000 0.939 289 K CA -0.876 55.457 56.287 0.077 0.000 0.812 289 K CB 2.081 34.634 32.500 0.088 0.000 1.301 289 K HN 0.609 nan 8.250 nan 0.000 0.433 290 E N 0.259 120.480 120.200 0.036 0.000 2.652 290 E HA 0.043 4.393 4.350 -0.000 0.000 0.255 290 E C 0.624 177.239 176.600 0.026 0.000 0.952 290 E CA 1.516 57.928 56.400 0.021 0.000 0.947 290 E CB -0.056 29.651 29.700 0.012 0.000 0.912 290 E HN 0.742 nan 8.360 nan 0.000 0.489 291 G N 3.750 112.562 108.800 0.021 0.000 2.307 291 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.210 291 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.210 291 G C 0.333 175.251 174.900 0.030 0.000 1.005 291 G CA 0.040 45.153 45.100 0.021 0.000 0.634 291 G HN 0.548 nan 8.290 nan 0.000 0.496 292 M N 2.567 122.191 119.600 0.041 0.000 2.248 292 M HA 0.403 4.882 4.480 -0.000 0.000 0.337 292 M C 1.421 177.748 176.300 0.045 0.000 1.121 292 M CA 0.505 55.834 55.300 0.048 0.000 1.155 292 M CB 0.799 33.438 32.600 0.065 0.000 1.514 292 M HN 0.592 nan 8.290 nan 0.000 0.452 293 S N 1.563 117.289 115.700 0.043 0.000 2.579 293 S HA 0.578 5.048 4.470 -0.000 0.000 0.275 293 S C -0.321 174.309 174.600 0.050 0.000 1.345 293 S CA -0.829 57.395 58.200 0.040 0.000 1.031 293 S CB 0.868 64.088 63.200 0.033 0.000 0.892 293 S HN 0.783 nan 8.310 nan 0.000 0.529 294 A N 2.375 125.223 122.820 0.046 0.000 2.446 294 A HA 0.630 4.950 4.320 -0.000 0.000 0.282 294 A C -0.236 177.374 177.584 0.043 0.000 1.102 294 A CA -0.813 51.256 52.037 0.053 0.000 0.737 294 A CB 0.976 20.008 19.000 0.052 0.000 1.212 294 A HN 0.889 nan 8.150 nan 0.000 0.434 295 R N 2.274 122.801 120.500 0.044 0.000 2.514 295 R HA 0.728 5.068 4.340 -0.000 0.000 0.301 295 R C -1.811 174.510 176.300 0.035 0.000 0.962 295 R CA -0.343 55.777 56.100 0.033 0.000 0.882 295 R CB 1.812 32.129 30.300 0.027 0.000 1.143 295 R HN 0.598 nan 8.270 nan 0.000 0.452 296 V N 4.496 124.424 119.914 0.023 0.000 2.656 296 V HA 0.498 4.618 4.120 -0.000 0.000 0.307 296 V C -1.311 174.788 176.094 0.009 0.000 1.051 296 V CA -0.305 62.005 62.300 0.018 0.000 0.893 296 V CB 1.901 33.728 31.823 0.006 0.000 0.999 296 V HN 1.016 nan 8.190 nan 0.000 0.426 297 E N 5.383 125.589 120.200 0.011 0.000 2.390 297 E HA 0.817 5.166 4.350 -0.000 0.000 0.277 297 E C -0.776 175.827 176.600 0.005 0.000 0.939 297 E CA -0.955 55.448 56.400 0.005 0.000 0.769 297 E CB 2.229 31.933 29.700 0.007 0.000 1.251 297 E HN 0.817 nan 8.360 nan 0.000 0.450 298 A N 0.000 122.820 122.820 -0.000 0.000 2.254 298 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 298 A CA 0.000 52.037 52.037 0.000 0.000 0.836 298 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486