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 3nor_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMAVQIGF LLFPEVQQLD LTGPHDVLAS LPDVQVHLIW KEPGPVVASS DATA SEQUENCE GLVLQATTSF ADCPPLDVIC IPGGTGVGAL MEDPQALAFI RQQAARARYV DATA SEQUENCE TSVCSGSLVL GAAGLLQGKR ATTHWAYHEL LAPLGAIPVH ERVVRDGNLL DATA SEQUENCE TGGGITAGID FALTLAAELF DAATAQRVQL QLEYAPAPPF NAGSPDTAPA DATA SEQUENCE SVVQQARQRA ADSLHKRREI TLRAAARLAA G 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.935 3.960 -0.042 0.000 0.244 1 G C 0.000 174.886 174.900 -0.023 0.000 0.946 1 G CA 0.000 45.112 45.100 0.021 0.000 0.502 2 S N 0.749 116.392 115.700 -0.094 0.000 2.743 2 S HA 0.402 4.847 4.470 -0.042 0.000 0.230 2 S C 0.207 174.500 174.600 -0.511 0.000 0.950 2 S CA -0.062 58.003 58.200 -0.226 0.000 0.976 2 S CB -0.557 62.495 63.200 -0.247 0.000 0.779 2 S HN 0.551 nan 8.310 nan 0.000 0.487 3 H N 0.174 119.269 119.070 0.041 0.000 2.894 3 H HA 0.395 4.926 4.556 -0.042 0.000 0.368 3 H C -0.655 174.703 175.328 0.050 0.000 1.181 3 H CA -1.108 54.970 56.048 0.049 0.000 1.146 3 H CB 1.418 31.221 29.762 0.069 0.000 1.839 3 H HN 0.319 nan 8.280 nan 0.000 0.557 4 M N 1.895 121.603 119.600 0.180 0.000 2.268 4 M HA 0.296 4.751 4.480 -0.042 0.000 0.349 4 M C -0.350 176.024 176.300 0.124 0.000 1.485 4 M CA -0.067 55.298 55.300 0.109 0.000 1.094 4 M CB -0.073 32.564 32.600 0.063 0.000 1.843 4 M HN 0.586 nan 8.290 nan 0.000 0.460 5 A N 6.012 128.897 122.820 0.108 0.000 2.302 5 A HA 0.540 4.835 4.320 -0.042 0.000 0.295 5 A C -0.488 177.160 177.584 0.106 0.000 1.235 5 A CA -0.761 51.346 52.037 0.118 0.000 0.876 5 A CB 0.052 19.116 19.000 0.106 0.000 1.133 5 A HN 0.730 nan 8.150 nan 0.000 0.533 6 V N 4.317 124.304 119.914 0.122 0.000 2.555 6 V HA 0.096 4.191 4.120 -0.042 0.000 0.286 6 V C 0.071 176.240 176.094 0.126 0.000 1.044 6 V CA -0.128 62.236 62.300 0.107 0.000 1.026 6 V CB 1.020 32.914 31.823 0.118 0.000 0.981 6 V HN 0.859 nan 8.190 nan 0.000 0.480 7 Q N 5.166 125.043 119.800 0.128 0.000 2.360 7 Q HA 0.537 4.852 4.340 -0.042 0.000 0.254 7 Q C -0.656 175.445 176.000 0.169 0.000 0.975 7 Q CA -0.030 55.887 55.803 0.189 0.000 0.912 7 Q CB 1.918 30.761 28.738 0.175 0.000 1.212 7 Q HN 0.601 nan 8.270 nan 0.000 0.452 8 I N 1.047 121.730 120.570 0.188 0.000 2.433 8 I HA 0.590 4.735 4.170 -0.042 0.000 0.292 8 I C 0.230 176.424 176.117 0.128 0.000 1.001 8 I CA -0.871 60.481 61.300 0.086 0.000 1.119 8 I CB 2.267 40.287 38.000 0.033 0.000 1.289 8 I HN 0.499 nan 8.210 nan 0.000 0.438 9 G N 5.821 114.616 108.800 -0.009 0.000 2.666 9 G HA2 0.681 4.615 3.960 -0.042 0.000 0.303 9 G HA3 0.681 4.615 3.960 -0.042 0.000 0.303 9 G C -1.426 173.427 174.900 -0.080 0.000 1.412 9 G CA -0.286 44.885 45.100 0.117 0.000 0.979 9 G HN 0.311 nan 8.290 nan 0.000 0.507 10 F N 1.957 122.069 119.950 0.269 0.000 2.436 10 F HA 0.394 4.895 4.527 -0.043 0.000 0.340 10 F C 0.379 176.348 175.800 0.282 0.000 1.113 10 F CA -1.147 57.002 58.000 0.248 0.000 1.022 10 F CB 1.978 41.102 39.000 0.205 0.000 1.128 10 F HN 0.058 nan 8.300 nan 0.000 0.466 11 L N 4.803 126.310 121.223 0.473 0.000 2.418 11 L HA 0.201 4.515 4.340 -0.042 0.000 0.274 11 L C -0.655 176.442 176.870 0.378 0.000 1.135 11 L CA -0.200 54.946 54.840 0.509 0.000 0.870 11 L CB 0.559 42.968 42.059 0.584 0.000 1.154 11 L HN 0.514 nan 8.230 nan 0.000 0.462 12 L N 7.896 129.281 121.223 0.270 0.000 2.298 12 L HA 0.576 4.891 4.340 -0.042 0.000 0.284 12 L C -0.825 175.874 176.870 -0.284 0.000 1.013 12 L CA -0.296 54.501 54.840 -0.071 0.000 0.824 12 L CB 1.019 43.052 42.059 -0.044 0.000 1.221 12 L HN 0.371 nan 8.230 nan 0.000 0.418 13 F N 3.382 123.064 119.950 -0.446 0.000 2.599 13 F HA 0.897 5.404 4.527 -0.033 0.000 0.311 13 F C -2.717 172.697 175.800 -0.644 0.000 1.076 13 F CA -3.077 54.361 58.000 -0.935 0.000 0.937 13 F CB 0.326 38.994 39.000 -0.553 0.000 1.282 13 F HN 0.256 nan 8.300 nan 0.000 0.460 14 P HA 0.100 nan 4.420 nan 0.000 0.265 14 P C -0.675 176.603 177.300 -0.037 0.000 1.193 14 P CA 0.672 63.641 63.100 -0.220 0.000 0.765 14 P CB 0.327 31.950 31.700 -0.127 0.000 0.823 15 E N -1.790 118.357 120.200 -0.090 0.000 2.868 15 E HA -0.188 4.137 4.350 -0.042 0.000 0.278 15 E C 0.141 176.713 176.600 -0.046 0.000 1.009 15 E CA -0.032 56.343 56.400 -0.040 0.000 0.856 15 E CB -1.803 27.908 29.700 0.018 0.000 1.428 15 E HN 0.266 nan 8.360 nan 0.000 0.423 16 V N 1.138 120.871 119.914 -0.301 0.000 2.788 16 V HA -0.056 4.039 4.120 -0.042 0.000 0.307 16 V C 0.613 176.566 176.094 -0.235 0.000 1.069 16 V CA 0.741 62.724 62.300 -0.528 0.000 1.173 16 V CB 1.349 32.594 31.823 -0.964 0.000 0.925 16 V HN 0.301 nan 8.190 nan 0.000 0.492 17 Q N 4.092 123.811 119.800 -0.134 0.000 2.381 17 Q HA 0.157 4.472 4.340 -0.042 0.000 0.243 17 Q C 1.056 176.987 176.000 -0.113 0.000 1.154 17 Q CA 0.436 56.192 55.803 -0.080 0.000 0.899 17 Q CB 1.048 29.780 28.738 -0.010 0.000 1.396 17 Q HN 0.923 nan 8.270 nan 0.000 0.485 18 Q N 3.051 122.769 119.800 -0.136 0.000 2.152 18 Q HA -0.234 4.081 4.340 -0.042 0.000 0.206 18 Q C 1.161 177.079 176.000 -0.138 0.000 0.985 18 Q CA 1.825 57.530 55.803 -0.164 0.000 0.863 18 Q CB -0.501 28.141 28.738 -0.160 0.000 0.904 18 Q HN 0.654 nan 8.270 nan 0.000 0.422 19 L N 0.937 122.106 121.223 -0.091 0.000 2.201 19 L HA -0.084 4.231 4.340 -0.042 0.000 0.212 19 L C 0.954 177.783 176.870 -0.069 0.000 1.105 19 L CA 1.868 56.662 54.840 -0.077 0.000 0.775 19 L CB -0.736 41.300 42.059 -0.039 0.000 0.913 19 L HN 0.104 nan 8.230 nan 0.000 0.440 20 D N -0.251 120.126 120.400 -0.038 0.000 2.149 20 D HA -0.278 4.337 4.640 -0.042 0.000 0.194 20 D C 2.160 178.449 176.300 -0.018 0.000 1.001 20 D CA 2.115 56.116 54.000 0.002 0.000 0.849 20 D CB -0.153 40.675 40.800 0.046 0.000 0.939 20 D HN 0.482 nan 8.370 nan 0.000 0.449 21 L N -0.145 121.020 121.223 -0.097 0.000 2.200 21 L HA -0.036 4.279 4.340 -0.042 0.000 0.200 21 L C 2.259 178.888 176.870 -0.401 0.000 1.072 21 L CA 1.344 56.049 54.840 -0.224 0.000 0.787 21 L CB -0.484 41.428 42.059 -0.245 0.000 0.957 21 L HN 0.088 nan 8.230 nan 0.000 0.459 22 T N -2.818 111.560 114.554 -0.293 0.000 2.867 22 T HA -0.037 4.288 4.350 -0.042 0.000 0.268 22 T C 1.858 176.447 174.700 -0.185 0.000 1.057 22 T CA 0.749 62.683 62.100 -0.277 0.000 1.136 22 T CB -1.118 67.612 68.868 -0.229 0.000 0.874 22 T HN 0.433 nan 8.240 nan 0.000 0.466 23 G N 3.170 111.875 108.800 -0.158 0.000 2.639 23 G HA2 -0.155 3.780 3.960 -0.042 0.000 0.216 23 G HA3 -0.155 3.780 3.960 -0.042 0.000 0.216 23 G C -0.201 174.610 174.900 -0.148 0.000 1.267 23 G CA 1.043 46.053 45.100 -0.149 0.000 0.801 23 G HN 0.502 nan 8.290 nan 0.000 0.592 24 P HA -0.158 nan 4.420 nan 0.000 0.220 24 P C 1.407 178.755 177.300 0.081 0.000 1.148 24 P CA 1.447 64.535 63.100 -0.019 0.000 0.803 24 P CB -0.279 31.499 31.700 0.129 0.000 0.782 25 H N 0.627 119.548 119.070 -0.248 0.000 2.319 25 H HA -0.148 4.382 4.556 -0.042 0.000 0.299 25 H C 1.508 176.782 175.328 -0.090 0.000 1.092 25 H CA 1.968 57.856 56.048 -0.267 0.000 1.302 25 H CB -0.497 28.926 29.762 -0.566 0.000 1.373 25 H HN -0.035 nan 8.280 nan 0.000 0.497 26 D N -0.224 120.218 120.400 0.069 0.000 2.178 26 D HA -0.097 4.518 4.640 -0.042 0.000 0.202 26 D C 2.507 178.789 176.300 -0.029 0.000 0.974 26 D CA 0.679 54.703 54.000 0.039 0.000 0.841 26 D CB 0.033 40.828 40.800 -0.008 0.000 0.953 26 D HN 0.193 nan 8.370 nan 0.000 0.478 27 V N 0.528 120.406 119.914 -0.059 0.000 2.270 27 V HA -0.196 3.899 4.120 -0.042 0.000 0.245 27 V C 2.643 178.709 176.094 -0.047 0.000 1.043 27 V CA 1.150 63.405 62.300 -0.074 0.000 1.014 27 V CB -0.427 31.326 31.823 -0.116 0.000 0.645 27 V HN 0.225 nan 8.190 nan 0.000 0.447 28 L N 0.181 121.396 121.223 -0.013 0.000 2.141 28 L HA -0.081 4.234 4.340 -0.042 0.000 0.209 28 L C 2.582 179.427 176.870 -0.041 0.000 1.094 28 L CA 1.316 56.160 54.840 0.007 0.000 0.763 28 L CB -0.722 41.386 42.059 0.082 0.000 0.908 28 L HN 0.362 nan 8.230 nan 0.000 0.437 29 A N -0.924 121.838 122.820 -0.097 0.000 2.172 29 A HA -0.112 4.183 4.320 -0.042 0.000 0.216 29 A C 2.364 179.907 177.584 -0.068 0.000 1.154 29 A CA 1.417 53.387 52.037 -0.113 0.000 0.701 29 A CB -0.351 18.554 19.000 -0.159 0.000 0.789 29 A HN 0.356 nan 8.150 nan 0.000 0.465 30 S N -0.449 115.210 115.700 -0.069 0.000 2.522 30 S HA 0.176 4.621 4.470 -0.042 0.000 0.227 30 S C 0.654 175.176 174.600 -0.130 0.000 0.986 30 S CA 0.024 58.175 58.200 -0.080 0.000 0.929 30 S CB -0.324 62.831 63.200 -0.074 0.000 0.769 30 S HN 0.503 nan 8.310 nan 0.000 0.529 31 L N 1.966 123.096 121.223 -0.154 0.000 2.439 31 L HA 0.297 4.612 4.340 -0.042 0.000 0.261 31 L C -2.438 174.265 176.870 -0.278 0.000 1.153 31 L CA -2.340 52.307 54.840 -0.320 0.000 0.808 31 L CB -0.267 41.593 42.059 -0.331 0.000 1.126 31 L HN -0.149 nan 8.230 nan 0.000 0.460 32 P HA 0.021 nan 4.420 nan 0.000 0.263 32 P C -0.538 176.780 177.300 0.030 0.000 1.195 32 P CA 0.369 63.354 63.100 -0.191 0.000 0.762 32 P CB 0.312 31.876 31.700 -0.226 0.000 0.799 33 D N -0.892 119.537 120.400 0.048 0.000 2.946 33 D HA -0.136 4.479 4.640 -0.042 0.000 0.202 33 D C 0.396 176.767 176.300 0.119 0.000 1.068 33 D CA 0.905 54.972 54.000 0.112 0.000 1.011 33 D CB -1.711 39.194 40.800 0.175 0.000 1.105 33 D HN 0.361 nan 8.370 nan 0.000 0.425 34 V N -1.530 118.447 119.914 0.105 0.000 3.051 34 V HA 0.412 4.507 4.120 -0.042 0.000 0.306 34 V C 0.324 176.445 176.094 0.046 0.000 1.083 34 V CA -0.076 62.287 62.300 0.104 0.000 1.104 34 V CB 1.359 33.244 31.823 0.102 0.000 1.027 34 V HN 0.075 nan 8.190 nan 0.000 0.483 35 Q N 2.004 121.826 119.800 0.036 0.000 2.321 35 Q HA 0.686 5.001 4.340 -0.042 0.000 0.270 35 Q C -1.421 174.493 176.000 -0.143 0.000 1.032 35 Q CA -0.634 55.135 55.803 -0.057 0.000 0.784 35 Q CB 2.438 31.162 28.738 -0.023 0.000 1.264 35 Q HN 0.789 nan 8.270 nan 0.000 0.448 36 V N 3.113 122.899 119.914 -0.212 0.000 2.459 36 V HA 0.397 4.492 4.120 -0.042 0.000 0.295 36 V C -0.453 175.540 176.094 -0.168 0.000 1.029 36 V CA -0.789 61.441 62.300 -0.116 0.000 0.874 36 V CB 1.353 33.093 31.823 -0.138 0.000 0.985 36 V HN 0.737 nan 8.190 nan 0.000 0.438 37 H N 4.863 124.073 119.070 0.233 0.000 2.495 37 H HA 0.559 5.090 4.556 -0.042 0.000 0.348 37 H C -0.927 174.599 175.328 0.330 0.000 1.113 37 H CA -0.609 55.583 56.048 0.241 0.000 1.195 37 H CB 2.416 32.298 29.762 0.201 0.000 1.521 37 H HN 0.425 nan 8.280 nan 0.000 0.509 38 L N 4.696 126.138 121.223 0.365 0.000 2.276 38 L HA 0.406 4.721 4.340 -0.042 0.000 0.286 38 L C -0.123 176.902 176.870 0.259 0.000 1.024 38 L CA -0.335 54.686 54.840 0.303 0.000 0.826 38 L CB 0.804 42.961 42.059 0.162 0.000 1.211 38 L HN 0.357 nan 8.230 nan 0.000 0.422 39 I N 3.218 123.966 120.570 0.297 0.000 2.378 39 I HA 0.428 4.573 4.170 -0.042 0.000 0.291 39 I C -0.540 175.738 176.117 0.268 0.000 0.992 39 I CA -0.287 61.155 61.300 0.237 0.000 1.154 39 I CB 1.677 39.853 38.000 0.294 0.000 1.315 39 I HN 0.657 nan 8.210 nan 0.000 0.448 40 W N 5.912 127.044 121.300 -0.279 0.000 3.018 40 W HA 0.221 4.852 4.660 -0.047 0.000 0.382 40 W C 0.355 176.205 176.519 -1.114 0.000 1.161 40 W CA -0.792 56.264 57.345 -0.483 0.000 1.144 40 W CB 1.708 31.044 29.460 -0.206 0.000 1.499 40 W HN 0.576 nan 8.180 nan 0.000 0.596 41 K N 0.448 119.570 120.400 -2.130 0.000 2.209 41 K HA -0.130 4.165 4.320 -0.042 0.000 0.204 41 K C 0.059 176.133 176.600 -0.878 0.000 1.048 41 K CA 1.670 56.925 56.287 -1.719 0.000 0.940 41 K CB -0.049 31.586 32.500 -1.442 0.000 0.729 41 K HN 0.446 nan 8.250 nan 0.000 0.451 42 E N 0.372 120.211 120.200 -0.601 0.000 2.390 42 E HA 0.384 4.709 4.350 -0.042 0.000 0.277 42 E C -2.990 173.571 176.600 -0.065 0.000 0.939 42 E CA -2.886 53.366 56.400 -0.247 0.000 0.769 42 E CB 1.896 31.502 29.700 -0.157 0.000 1.251 42 E HN -0.170 nan 8.360 nan 0.000 0.450 43 P HA 0.372 nan 4.420 nan 0.000 0.272 43 P C 0.308 177.633 177.300 0.042 0.000 1.230 43 P CA 0.694 63.809 63.100 0.024 0.000 0.788 43 P CB 0.873 32.582 31.700 0.015 0.000 0.949 44 G N 0.565 109.393 108.800 0.047 0.000 2.343 44 G HA2 -0.006 3.929 3.960 -0.042 0.000 0.562 44 G HA3 -0.006 3.929 3.960 -0.042 0.000 0.562 44 G C -3.361 171.555 174.900 0.027 0.000 1.269 44 G CA -1.003 44.117 45.100 0.033 0.000 1.011 44 G HN 0.364 nan 8.290 nan 0.000 0.498 45 P HA 0.467 nan 4.420 nan 0.000 0.268 45 P C -0.369 176.908 177.300 -0.038 0.000 1.204 45 P CA -0.123 62.964 63.100 -0.021 0.000 0.768 45 P CB 1.311 33.000 31.700 -0.018 0.000 0.842 46 V N 4.444 124.300 119.914 -0.097 0.000 2.577 46 V HA 0.211 4.305 4.120 -0.042 0.000 0.303 46 V C -0.082 175.910 176.094 -0.170 0.000 1.042 46 V CA -0.792 61.400 62.300 -0.179 0.000 0.872 46 V CB 2.353 33.988 31.823 -0.314 0.000 0.998 46 V HN 0.182 nan 8.190 nan 0.000 0.423 47 V N 4.178 124.002 119.914 -0.150 0.000 2.432 47 V HA 0.660 4.755 4.120 -0.042 0.000 0.271 47 V C 0.854 176.854 176.094 -0.156 0.000 1.046 47 V CA -0.149 62.075 62.300 -0.127 0.000 0.945 47 V CB 1.131 32.904 31.823 -0.084 0.000 0.992 47 V HN 1.024 nan 8.190 nan 0.000 0.471 48 A N 4.017 126.744 122.820 -0.155 0.000 2.280 48 A HA 0.445 4.740 4.320 -0.042 0.000 0.268 48 A C 1.599 179.116 177.584 -0.112 0.000 1.111 48 A CA 0.290 52.227 52.037 -0.167 0.000 0.814 48 A CB 0.237 19.138 19.000 -0.165 0.000 1.093 48 A HN 1.149 nan 8.150 nan 0.000 0.498 49 S N -0.361 115.280 115.700 -0.098 0.000 2.442 49 S HA -0.151 4.294 4.470 -0.042 0.000 0.236 49 S C 1.566 176.137 174.600 -0.048 0.000 1.007 49 S CA 1.538 59.703 58.200 -0.059 0.000 0.965 49 S CB -0.695 62.480 63.200 -0.043 0.000 0.773 49 S HN 1.371 nan 8.310 nan 0.000 0.504 50 S N 0.147 115.814 115.700 -0.056 0.000 2.558 50 S HA 0.463 4.908 4.470 -0.042 0.000 0.217 50 S C 1.683 176.256 174.600 -0.044 0.000 0.975 50 S CA 0.493 58.667 58.200 -0.043 0.000 0.912 50 S CB -0.435 62.738 63.200 -0.045 0.000 0.776 50 S HN 1.359 nan 8.310 nan 0.000 0.526 51 G N 0.876 109.644 108.800 -0.053 0.000 2.217 51 G HA2 -0.258 3.677 3.960 -0.042 0.000 0.246 51 G HA3 -0.258 3.677 3.960 -0.042 0.000 0.246 51 G C -0.001 174.864 174.900 -0.059 0.000 0.990 51 G CA 0.036 45.106 45.100 -0.050 0.000 0.627 51 G HN 0.661 nan 8.290 nan 0.000 0.522 52 L N 2.053 123.236 121.223 -0.067 0.000 2.559 52 L HA 0.443 4.758 4.340 -0.042 0.000 0.274 52 L C 0.555 177.370 176.870 -0.092 0.000 1.205 52 L CA -0.175 54.618 54.840 -0.077 0.000 0.907 52 L CB 0.717 42.725 42.059 -0.084 0.000 1.153 52 L HN 0.069 nan 8.230 nan 0.000 0.490 53 V N 7.150 127.013 119.914 -0.084 0.000 2.383 53 V HA 0.304 4.399 4.120 -0.042 0.000 0.275 53 V C 0.459 176.492 176.094 -0.102 0.000 1.036 53 V CA -0.362 61.885 62.300 -0.088 0.000 0.889 53 V CB 1.080 32.864 31.823 -0.066 0.000 0.985 53 V HN 0.625 nan 8.190 nan 0.000 0.459 54 L N 3.795 124.944 121.223 -0.124 0.000 2.335 54 L HA 0.669 4.984 4.340 -0.042 0.000 0.268 54 L C -0.184 176.626 176.870 -0.100 0.000 1.016 54 L CA -0.755 54.007 54.840 -0.130 0.000 0.805 54 L CB 1.456 43.412 42.059 -0.172 0.000 1.311 54 L HN 0.615 nan 8.230 nan 0.000 0.456 55 Q N 0.962 120.712 119.800 -0.084 0.000 2.397 55 Q HA 0.542 4.857 4.340 -0.042 0.000 0.260 55 Q C -0.965 175.028 176.000 -0.012 0.000 1.002 55 Q CA -0.466 55.312 55.803 -0.042 0.000 0.716 55 Q CB 1.741 30.460 28.738 -0.032 0.000 1.258 55 Q HN 0.661 nan 8.270 nan 0.000 0.477 56 A N 2.437 125.265 122.820 0.014 0.000 2.540 56 A HA 0.233 4.528 4.320 -0.042 0.000 0.239 56 A C 1.012 178.639 177.584 0.072 0.000 1.061 56 A CA 0.639 52.717 52.037 0.068 0.000 0.758 56 A CB 0.212 19.289 19.000 0.128 0.000 0.991 56 A HN 0.935 nan 8.150 nan 0.000 0.502 57 T N -0.881 113.736 114.554 0.104 0.000 3.037 57 T HA 0.312 4.637 4.350 -0.042 0.000 0.251 57 T C 0.616 175.386 174.700 0.116 0.000 1.079 57 T CA 0.837 63.001 62.100 0.107 0.000 1.067 57 T CB -0.035 68.914 68.868 0.135 0.000 0.948 57 T HN 0.938 nan 8.240 nan 0.000 0.496 58 T N 1.423 116.042 114.554 0.110 0.000 2.889 58 T HA 0.543 4.868 4.350 -0.042 0.000 0.315 58 T C -0.676 174.000 174.700 -0.040 0.000 1.291 58 T CA -0.335 61.802 62.100 0.063 0.000 1.028 58 T CB 1.816 70.749 68.868 0.109 0.000 1.235 58 T HN 0.415 nan 8.240 nan 0.000 0.491 59 S N 2.479 118.119 115.700 -0.100 0.000 2.624 59 S HA 0.422 4.867 4.470 -0.042 0.000 0.263 59 S C 1.163 175.622 174.600 -0.234 0.000 1.287 59 S CA -0.517 57.527 58.200 -0.260 0.000 0.990 59 S CB 0.074 63.155 63.200 -0.198 0.000 0.950 59 S HN 0.527 nan 8.310 nan 0.000 0.561 60 F N 0.956 120.692 119.950 -0.357 0.000 2.091 60 F HA -0.072 4.430 4.527 -0.042 0.000 0.299 60 F C 2.851 178.593 175.800 -0.096 0.000 1.103 60 F CA 1.206 58.894 58.000 -0.519 0.000 1.228 60 F CB -1.650 37.035 39.000 -0.525 0.000 0.984 60 F HN 0.759 nan 8.300 nan 0.000 0.477 61 A N -0.586 122.305 122.820 0.119 0.000 1.969 61 A HA -0.137 4.158 4.320 -0.042 0.000 0.218 61 A C 1.673 179.309 177.584 0.088 0.000 1.169 61 A CA 1.871 53.973 52.037 0.110 0.000 0.635 61 A CB -0.614 18.417 19.000 0.052 0.000 0.810 61 A HN 0.283 nan 8.150 nan 0.000 0.445 62 D N -1.425 119.008 120.400 0.054 0.000 2.339 62 D HA 0.091 4.706 4.640 -0.042 0.000 0.217 62 D C 0.275 176.602 176.300 0.046 0.000 1.050 62 D CA -0.063 53.963 54.000 0.043 0.000 0.856 62 D CB -0.381 40.434 40.800 0.025 0.000 0.922 62 D HN 0.323 nan 8.370 nan 0.000 0.518 63 C N 3.608 122.960 119.300 0.087 0.000 2.629 63 C HA 0.267 4.702 4.460 -0.042 0.000 0.410 63 C C -1.822 173.179 174.990 0.019 0.000 1.339 63 C CA -1.391 57.657 59.018 0.050 0.000 1.810 63 C CB -0.059 27.836 27.740 0.258 0.000 2.549 63 C HN 0.147 nan 8.230 nan 0.000 0.589 64 P HA 0.290 nan 4.420 nan 0.000 0.274 64 P C -2.728 174.553 177.300 -0.032 0.000 1.246 64 P CA -1.407 61.664 63.100 -0.048 0.000 0.795 64 P CB -0.413 31.260 31.700 -0.045 0.000 1.006 65 P HA 0.048 nan 4.420 nan 0.000 0.258 65 P C -0.339 176.949 177.300 -0.020 0.000 1.172 65 P CA 0.821 63.902 63.100 -0.031 0.000 0.762 65 P CB 0.047 31.733 31.700 -0.025 0.000 0.764 66 L N 3.463 124.665 121.223 -0.033 0.000 2.334 66 L HA 0.233 4.548 4.340 -0.042 0.000 0.277 66 L C 1.327 178.197 176.870 -0.001 0.000 1.075 66 L CA -0.268 54.573 54.840 0.001 0.000 0.804 66 L CB 0.819 42.881 42.059 0.004 0.000 1.174 66 L HN 0.323 nan 8.230 nan 0.000 0.438 67 D N 0.865 121.286 120.400 0.033 0.000 2.240 67 D HA 0.059 4.674 4.640 -0.042 0.000 0.206 67 D C 0.065 176.415 176.300 0.082 0.000 0.963 67 D CA 1.075 55.098 54.000 0.039 0.000 0.863 67 D CB 0.773 41.610 40.800 0.061 0.000 0.973 67 D HN 0.135 nan 8.370 nan 0.000 0.501 68 V N 1.833 121.795 119.914 0.080 0.000 2.531 68 V HA 0.366 4.461 4.120 -0.042 0.000 0.301 68 V C -0.333 175.756 176.094 -0.007 0.000 1.034 68 V CA -0.842 61.505 62.300 0.077 0.000 0.865 68 V CB 2.794 34.650 31.823 0.054 0.000 0.995 68 V HN -0.063 nan 8.190 nan 0.000 0.424 69 I N 4.391 124.954 120.570 -0.011 0.000 2.441 69 I HA 0.694 4.839 4.170 -0.042 0.000 0.295 69 I C -0.842 175.254 176.117 -0.036 0.000 0.994 69 I CA -0.255 61.027 61.300 -0.029 0.000 1.144 69 I CB 1.386 39.379 38.000 -0.012 0.000 1.314 69 I HN 0.787 nan 8.210 nan 0.000 0.445 70 C N 8.715 127.972 119.300 -0.070 0.000 2.397 70 C HA 0.563 4.998 4.460 -0.042 0.000 0.325 70 C C -0.676 174.437 174.990 0.203 0.000 1.201 70 C CA -0.717 58.325 59.018 0.040 0.000 1.377 70 C CB 0.510 28.201 27.740 -0.082 0.000 2.038 70 C HN 0.572 nan 8.230 nan 0.000 0.457 71 I N 8.815 129.527 120.570 0.236 0.000 2.307 71 I HA 0.379 4.524 4.170 -0.042 0.000 0.289 71 I C -1.772 174.547 176.117 0.336 0.000 1.021 71 I CA -2.528 58.954 61.300 0.303 0.000 1.224 71 I CB 0.887 39.020 38.000 0.221 0.000 1.376 71 I HN 0.491 nan 8.210 nan 0.000 0.470 72 P HA 0.315 nan 4.420 nan 0.000 0.279 72 P C 0.104 177.629 177.300 0.374 0.000 1.282 72 P CA -0.044 63.237 63.100 0.302 0.000 0.788 72 P CB 1.514 33.307 31.700 0.155 0.000 1.139 73 G N -2.196 106.762 108.800 0.262 0.000 2.890 73 G HA2 0.692 4.627 3.960 -0.042 0.000 0.189 73 G HA3 0.692 4.627 3.960 -0.042 0.000 0.189 73 G C -0.190 174.843 174.900 0.221 0.000 1.342 73 G CA -0.627 44.621 45.100 0.247 0.000 1.026 73 G HN 0.841 nan 8.290 nan 0.000 0.579 74 G N -2.750 106.112 108.800 0.103 0.000 2.440 74 G HA2 0.332 4.267 3.960 -0.042 0.000 0.684 74 G HA3 0.332 4.267 3.960 -0.042 0.000 0.684 74 G C 0.801 175.726 174.900 0.041 0.000 1.309 74 G CA 0.636 45.772 45.100 0.060 0.000 0.931 74 G HN 1.652 nan 8.290 nan 0.000 0.612 75 T N -2.133 112.426 114.554 0.008 0.000 2.977 75 T HA 0.103 4.428 4.350 -0.042 0.000 0.271 75 T C 2.416 177.130 174.700 0.023 0.000 1.105 75 T CA 2.051 64.141 62.100 -0.016 0.000 1.116 75 T CB -0.259 68.601 68.868 -0.013 0.000 0.878 75 T HN 1.931 nan 8.240 nan 0.000 0.509 76 G N 0.455 109.336 108.800 0.134 0.000 2.625 76 G HA2 0.023 3.958 3.960 -0.042 0.000 0.214 76 G HA3 0.023 3.958 3.960 -0.042 0.000 0.214 76 G C 1.442 176.315 174.900 -0.044 0.000 1.132 76 G CA 0.379 45.582 45.100 0.171 0.000 0.782 76 G HN 0.489 nan 8.290 nan 0.000 0.538 77 V N 1.191 121.055 119.914 -0.085 0.000 2.515 77 V HA -0.044 4.050 4.120 -0.042 0.000 0.250 77 V C 3.033 179.006 176.094 -0.202 0.000 1.058 77 V CA 1.872 64.011 62.300 -0.269 0.000 1.064 77 V CB -0.502 31.224 31.823 -0.162 0.000 0.675 77 V HN 0.416 nan 8.190 nan 0.000 0.461 78 G N -0.310 108.409 108.800 -0.134 0.000 2.440 78 G HA2 -0.243 3.692 3.960 -0.042 0.000 0.218 78 G HA3 -0.243 3.692 3.960 -0.042 0.000 0.218 78 G C 1.768 176.624 174.900 -0.073 0.000 1.154 78 G CA 1.070 46.111 45.100 -0.098 0.000 0.767 78 G HN 0.598 nan 8.290 nan 0.000 0.552 79 A N 0.300 123.084 122.820 -0.059 0.000 1.873 79 A HA 0.094 4.389 4.320 -0.042 0.000 0.215 79 A C 2.354 179.916 177.584 -0.036 0.000 1.186 79 A CA 1.518 53.541 52.037 -0.023 0.000 0.616 79 A CB -0.513 18.498 19.000 0.017 0.000 0.823 79 A HN 0.335 nan 8.150 nan 0.000 0.442 80 L N -0.497 120.659 121.223 -0.112 0.000 2.127 80 L HA -0.143 4.172 4.340 -0.042 0.000 0.211 80 L C 2.538 179.354 176.870 -0.090 0.000 1.089 80 L CA 1.824 56.586 54.840 -0.129 0.000 0.757 80 L CB -0.452 41.371 42.059 -0.394 0.000 0.899 80 L HN 0.428 nan 8.230 nan 0.000 0.434 81 M N -1.396 118.144 119.600 -0.100 0.000 2.446 81 M HA -0.153 4.302 4.480 -0.042 0.000 0.263 81 M C 0.719 176.993 176.300 -0.043 0.000 1.066 81 M CA 1.330 56.587 55.300 -0.071 0.000 1.087 81 M CB -0.093 32.462 32.600 -0.075 0.000 1.406 81 M HN 0.241 nan 8.290 nan 0.000 0.459 82 E N -0.568 119.614 120.200 -0.030 0.000 2.734 82 E HA 0.062 4.387 4.350 -0.042 0.000 0.211 82 E C -0.491 176.108 176.600 -0.002 0.000 0.991 82 E CA -0.147 56.243 56.400 -0.015 0.000 1.065 82 E CB 0.459 30.151 29.700 -0.012 0.000 1.047 82 E HN 0.135 nan 8.360 nan 0.000 0.470 83 D N 2.144 122.546 120.400 0.004 0.000 2.428 83 D HA 0.086 4.701 4.640 -0.042 0.000 0.221 83 D C -1.465 174.838 176.300 0.006 0.000 1.123 83 D CA -2.345 51.669 54.000 0.025 0.000 0.869 83 D CB 1.416 42.258 40.800 0.069 0.000 1.032 83 D HN -0.049 nan 8.370 nan 0.000 0.506 84 P HA -0.151 nan 4.420 nan 0.000 0.218 84 P C 1.207 178.491 177.300 -0.027 0.000 1.149 84 P CA 0.871 63.962 63.100 -0.015 0.000 0.817 84 P CB 0.645 32.338 31.700 -0.011 0.000 0.785 85 Q N -0.087 119.701 119.800 -0.019 0.000 2.046 85 Q HA -0.057 4.258 4.340 -0.042 0.000 0.200 85 Q C 2.395 178.303 176.000 -0.155 0.000 0.975 85 Q CA 1.788 57.568 55.803 -0.038 0.000 0.836 85 Q CB -1.071 27.684 28.738 0.030 0.000 0.896 85 Q HN 0.220 nan 8.270 nan 0.000 0.428 86 A N 1.056 123.813 122.820 -0.104 0.000 1.902 86 A HA -0.122 4.172 4.320 -0.042 0.000 0.217 86 A C 2.272 179.781 177.584 -0.126 0.000 1.181 86 A CA 1.043 52.966 52.037 -0.190 0.000 0.623 86 A CB -0.738 18.322 19.000 0.100 0.000 0.818 86 A HN 0.291 nan 8.150 nan 0.000 0.443 87 L N -0.828 120.357 121.223 -0.064 0.000 2.083 87 L HA -0.195 4.120 4.340 -0.042 0.000 0.209 87 L C 3.081 179.906 176.870 -0.074 0.000 1.083 87 L CA 1.056 55.863 54.840 -0.054 0.000 0.752 87 L CB -0.591 41.443 42.059 -0.042 0.000 0.899 87 L HN 0.449 nan 8.230 nan 0.000 0.433 88 A N -0.139 122.633 122.820 -0.080 0.000 1.930 88 A HA -0.254 4.041 4.320 -0.042 0.000 0.217 88 A C 2.167 179.692 177.584 -0.099 0.000 1.175 88 A CA 1.400 53.391 52.037 -0.078 0.000 0.627 88 A CB -0.748 18.218 19.000 -0.057 0.000 0.815 88 A HN 0.420 nan 8.150 nan 0.000 0.443 89 F N 0.673 120.430 119.950 -0.321 0.000 2.146 89 F HA -0.114 4.386 4.527 -0.045 0.000 0.298 89 F C 1.873 177.532 175.800 -0.235 0.000 1.096 89 F CA 1.644 59.425 58.000 -0.367 0.000 1.275 89 F CB -0.200 38.302 39.000 -0.830 0.000 1.008 89 F HN 0.172 nan 8.300 nan 0.000 0.480 90 I N 0.285 120.747 120.570 -0.179 0.000 2.226 90 I HA -0.288 3.857 4.170 -0.042 0.000 0.245 90 I C 2.563 178.548 176.117 -0.220 0.000 1.100 90 I CA 1.317 62.503 61.300 -0.189 0.000 1.374 90 I CB -0.528 37.456 38.000 -0.026 0.000 1.057 90 I HN 0.072 nan 8.210 nan 0.000 0.413 91 R N 0.401 120.801 120.500 -0.166 0.000 2.091 91 R HA -0.209 4.106 4.340 -0.042 0.000 0.238 91 R C 2.350 178.543 176.300 -0.179 0.000 1.136 91 R CA 1.537 57.551 56.100 -0.144 0.000 0.959 91 R CB -0.388 29.851 30.300 -0.102 0.000 0.856 91 R HN 0.479 nan 8.270 nan 0.000 0.437 92 Q N 0.037 119.703 119.800 -0.224 0.000 2.030 92 Q HA -0.202 4.113 4.340 -0.042 0.000 0.204 92 Q C 2.282 178.120 176.000 -0.269 0.000 0.986 92 Q CA 1.438 57.107 55.803 -0.224 0.000 0.843 92 Q CB 0.029 28.626 28.738 -0.236 0.000 0.904 92 Q HN 0.304 nan 8.270 nan 0.000 0.420 93 Q N -0.515 119.032 119.800 -0.422 0.000 2.123 93 Q HA -0.047 4.268 4.340 -0.042 0.000 0.199 93 Q C 2.051 177.912 176.000 -0.232 0.000 0.966 93 Q CA 1.259 56.832 55.803 -0.383 0.000 0.845 93 Q CB -0.190 28.192 28.738 -0.593 0.000 0.907 93 Q HN 0.373 nan 8.270 nan 0.000 0.439 94 A N 1.129 123.826 122.820 -0.206 0.000 2.019 94 A HA -0.043 4.252 4.320 -0.042 0.000 0.219 94 A C 2.323 179.835 177.584 -0.119 0.000 1.164 94 A CA 1.484 53.438 52.037 -0.137 0.000 0.644 94 A CB -0.498 18.433 19.000 -0.114 0.000 0.805 94 A HN 0.345 nan 8.150 nan 0.000 0.449 95 A N -0.248 122.498 122.820 -0.124 0.000 1.917 95 A HA -0.182 4.112 4.320 -0.042 0.000 0.219 95 A C 2.228 179.754 177.584 -0.096 0.000 1.182 95 A CA 1.704 53.680 52.037 -0.101 0.000 0.633 95 A CB -0.287 18.655 19.000 -0.096 0.000 0.819 95 A HN 0.541 nan 8.150 nan 0.000 0.448 96 R N -1.643 118.795 120.500 -0.104 0.000 2.446 96 R HA 0.348 4.663 4.340 -0.042 0.000 0.254 96 R C 0.565 176.804 176.300 -0.102 0.000 0.918 96 R CA 0.406 56.448 56.100 -0.095 0.000 1.069 96 R CB 0.167 30.417 30.300 -0.083 0.000 1.194 96 R HN 0.398 nan 8.270 nan 0.000 0.534 97 A N 1.693 124.449 122.820 -0.106 0.000 2.540 97 A HA -0.025 4.270 4.320 -0.042 0.000 0.239 97 A C 1.236 178.736 177.584 -0.141 0.000 1.061 97 A CA 0.046 52.024 52.037 -0.098 0.000 0.758 97 A CB 0.260 19.213 19.000 -0.079 0.000 0.991 97 A HN 0.308 nan 8.150 nan 0.000 0.502 98 R N 0.867 121.263 120.500 -0.173 0.000 2.091 98 R HA -0.121 4.194 4.340 -0.042 0.000 0.238 98 R C -0.702 175.231 176.300 -0.612 0.000 1.136 98 R CA 1.610 57.478 56.100 -0.386 0.000 0.959 98 R CB -0.143 29.925 30.300 -0.386 0.000 0.856 98 R HN 0.737 nan 8.270 nan 0.000 0.437 99 Y N -1.288 118.976 120.300 -0.061 0.000 2.386 99 Y HA 0.405 4.929 4.550 -0.043 0.000 0.334 99 Y C -0.986 174.864 175.900 -0.083 0.000 1.002 99 Y CA -1.082 56.975 58.100 -0.072 0.000 1.068 99 Y CB 2.357 40.780 38.460 -0.062 0.000 1.203 99 Y HN -0.336 nan 8.280 nan 0.000 0.443 100 V N 3.321 123.263 119.914 0.047 0.000 2.409 100 V HA 0.748 4.843 4.120 -0.042 0.000 0.291 100 V C -0.288 175.780 176.094 -0.043 0.000 1.020 100 V CA -0.543 61.752 62.300 -0.009 0.000 0.848 100 V CB 1.645 33.445 31.823 -0.039 0.000 0.990 100 V HN 0.887 nan 8.190 nan 0.000 0.430 101 T N 1.157 115.684 114.554 -0.044 0.000 2.864 101 T HA 0.895 5.220 4.350 -0.042 0.000 0.299 101 T C -0.539 174.182 174.700 0.035 0.000 1.166 101 T CA -0.349 61.679 62.100 -0.119 0.000 1.007 101 T CB 2.243 70.951 68.868 -0.266 0.000 1.219 101 T HN 1.007 nan 8.240 nan 0.000 0.506 102 S N -0.188 115.564 115.700 0.086 0.000 2.588 102 S HA 0.754 5.199 4.470 -0.042 0.000 0.269 102 S C -1.554 173.249 174.600 0.338 0.000 1.157 102 S CA -0.808 57.522 58.200 0.217 0.000 0.824 102 S CB 1.382 64.663 63.200 0.134 0.000 1.126 102 S HN 0.984 nan 8.310 nan 0.000 0.464 103 V N 1.152 121.256 119.914 0.318 0.000 2.680 103 V HA 0.596 4.691 4.120 -0.042 0.000 0.309 103 V C 0.816 177.048 176.094 0.230 0.000 1.052 103 V CA -0.276 62.202 62.300 0.296 0.000 0.908 103 V CB 0.505 32.473 31.823 0.241 0.000 1.001 103 V HN 1.487 nan 8.190 nan 0.000 0.431 104 C N 2.622 122.061 119.300 0.232 0.000 0.168 104 C HA -0.259 4.176 4.460 -0.042 0.000 0.017 104 C C 2.432 177.533 174.990 0.185 0.000 0.171 104 C CA 0.835 60.001 59.018 0.247 0.000 0.499 104 C CB -1.811 26.076 27.740 0.245 0.000 3.212 104 C HN 1.016 nan 8.230 nan 0.000 1.118 105 S N 1.174 116.947 115.700 0.121 0.000 2.595 105 S HA 0.095 4.540 4.470 -0.042 0.000 0.235 105 S C 1.739 176.357 174.600 0.030 0.000 0.974 105 S CA 1.147 59.355 58.200 0.013 0.000 0.942 105 S CB -0.426 62.664 63.200 -0.183 0.000 0.766 105 S HN 1.045 nan 8.310 nan 0.000 0.536 106 G N 2.253 111.119 108.800 0.110 0.000 2.475 106 G HA2 -0.258 3.677 3.960 -0.042 0.000 0.220 106 G HA3 -0.258 3.677 3.960 -0.042 0.000 0.220 106 G C 1.597 176.541 174.900 0.074 0.000 1.125 106 G CA 1.277 46.453 45.100 0.127 0.000 0.755 106 G HN 0.691 nan 8.290 nan 0.000 0.565 107 S N 0.594 116.334 115.700 0.067 0.000 2.419 107 S HA 0.010 4.455 4.470 -0.042 0.000 0.233 107 S C 2.242 176.839 174.600 -0.005 0.000 1.016 107 S CA 0.996 59.213 58.200 0.029 0.000 0.974 107 S CB -0.333 62.880 63.200 0.023 0.000 0.786 107 S HN 0.336 nan 8.310 nan 0.000 0.492 108 L N 1.045 122.258 121.223 -0.017 0.000 2.201 108 L HA -0.005 4.310 4.340 -0.042 0.000 0.212 108 L C 2.503 179.345 176.870 -0.048 0.000 1.105 108 L CA 0.529 55.344 54.840 -0.042 0.000 0.775 108 L CB -0.728 41.292 42.059 -0.065 0.000 0.913 108 L HN 0.240 nan 8.230 nan 0.000 0.440 109 V N 0.077 119.964 119.914 -0.046 0.000 2.307 109 V HA -0.252 3.843 4.120 -0.042 0.000 0.245 109 V C 2.444 178.520 176.094 -0.029 0.000 1.045 109 V CA 1.425 63.694 62.300 -0.051 0.000 1.024 109 V CB -0.414 31.371 31.823 -0.062 0.000 0.651 109 V HN 0.323 nan 8.190 nan 0.000 0.449 110 L N 0.703 121.918 121.223 -0.012 0.000 2.043 110 L HA -0.178 4.137 4.340 -0.042 0.000 0.212 110 L C 2.671 179.524 176.870 -0.029 0.000 1.075 110 L CA 1.983 56.813 54.840 -0.017 0.000 0.752 110 L CB -1.264 40.788 42.059 -0.010 0.000 0.891 110 L HN 0.499 nan 8.230 nan 0.000 0.432 111 G N -0.600 108.182 108.800 -0.031 0.000 2.421 111 G HA2 -0.249 3.686 3.960 -0.042 0.000 0.216 111 G HA3 -0.249 3.686 3.960 -0.042 0.000 0.216 111 G C 1.742 176.621 174.900 -0.035 0.000 1.171 111 G CA 0.794 45.873 45.100 -0.034 0.000 0.775 111 G HN 0.487 nan 8.290 nan 0.000 0.543 112 A N 0.914 123.712 122.820 -0.037 0.000 2.019 112 A HA 0.344 4.639 4.320 -0.042 0.000 0.219 112 A C 2.600 180.162 177.584 -0.037 0.000 1.164 112 A CA 1.946 53.961 52.037 -0.037 0.000 0.644 112 A CB -0.478 18.496 19.000 -0.043 0.000 0.805 112 A HN 0.811 nan 8.150 nan 0.000 0.449 113 A N -1.779 121.018 122.820 -0.038 0.000 2.235 113 A HA 0.400 4.695 4.320 -0.042 0.000 0.208 113 A C 1.753 179.311 177.584 -0.042 0.000 1.172 113 A CA 1.203 53.215 52.037 -0.042 0.000 0.786 113 A CB -0.914 18.059 19.000 -0.045 0.000 0.804 113 A HN 1.863 nan 8.150 nan 0.000 0.479 114 G N -1.480 107.297 108.800 -0.038 0.000 2.141 114 G HA2 -0.222 3.713 3.960 -0.042 0.000 0.242 114 G HA3 -0.222 3.713 3.960 -0.042 0.000 0.242 114 G C 0.548 175.425 174.900 -0.039 0.000 0.982 114 G CA 0.384 45.462 45.100 -0.037 0.000 0.662 114 G HN 0.490 nan 8.290 nan 0.000 0.527 115 L N -0.383 120.816 121.223 -0.040 0.000 2.607 115 L HA 0.409 4.724 4.340 -0.042 0.000 0.228 115 L C 2.091 178.938 176.870 -0.038 0.000 1.123 115 L CA 0.101 54.916 54.840 -0.042 0.000 0.890 115 L CB 0.130 42.162 42.059 -0.046 0.000 1.103 115 L HN 0.255 nan 8.230 nan 0.000 0.468 116 L N -0.662 120.539 121.223 -0.035 0.000 2.640 116 L HA 0.155 4.470 4.340 -0.042 0.000 0.230 116 L C 0.426 177.277 176.870 -0.031 0.000 1.123 116 L CA -0.066 54.754 54.840 -0.034 0.000 0.900 116 L CB 0.121 42.158 42.059 -0.037 0.000 1.146 116 L HN 0.232 nan 8.230 nan 0.000 0.484 117 Q N 0.838 120.620 119.800 -0.030 0.000 2.244 117 Q HA 0.202 4.517 4.340 -0.042 0.000 0.276 117 Q C 1.213 177.199 176.000 -0.023 0.000 1.122 117 Q CA 0.836 56.624 55.803 -0.025 0.000 0.920 117 Q CB 0.411 29.134 28.738 -0.025 0.000 1.186 117 Q HN 0.400 nan 8.270 nan 0.000 0.393 118 G N 2.267 111.055 108.800 -0.020 0.000 2.162 118 G HA2 -0.236 3.699 3.960 -0.042 0.000 0.260 118 G HA3 -0.236 3.699 3.960 -0.042 0.000 0.260 118 G C -0.161 174.729 174.900 -0.017 0.000 0.976 118 G CA -0.259 44.832 45.100 -0.016 0.000 0.655 118 G HN 0.378 nan 8.290 nan 0.000 0.533 119 K N 0.576 120.964 120.400 -0.021 0.000 2.130 119 K HA 0.459 4.754 4.320 -0.042 0.000 0.268 119 K C 0.769 177.357 176.600 -0.019 0.000 0.983 119 K CA -0.761 55.514 56.287 -0.021 0.000 0.893 119 K CB 1.092 33.575 32.500 -0.027 0.000 1.066 119 K HN 0.378 nan 8.250 nan 0.000 0.450 120 R N 0.886 121.378 120.500 -0.013 0.000 2.442 120 R HA 0.424 4.739 4.340 -0.042 0.000 0.291 120 R C -0.126 176.164 176.300 -0.016 0.000 1.069 120 R CA -0.088 56.008 56.100 -0.008 0.000 1.022 120 R CB 0.594 30.896 30.300 0.004 0.000 0.976 120 R HN 0.693 nan 8.270 nan 0.000 0.443 121 A N 1.689 124.494 122.820 -0.024 0.000 2.612 121 A HA 0.573 4.868 4.320 -0.042 0.000 0.293 121 A C -0.898 176.654 177.584 -0.054 0.000 1.075 121 A CA -0.598 51.419 52.037 -0.034 0.000 0.680 121 A CB 2.281 21.252 19.000 -0.049 0.000 1.279 121 A HN 0.558 nan 8.150 nan 0.000 0.411 122 T N -0.800 113.739 114.554 -0.025 0.000 2.858 122 T HA 0.877 5.202 4.350 -0.042 0.000 0.285 122 T C -0.260 174.423 174.700 -0.028 0.000 1.052 122 T CA 0.408 62.492 62.100 -0.026 0.000 1.009 122 T CB 1.907 70.880 68.868 0.175 0.000 1.241 122 T HN 1.551 nan 8.240 nan 0.000 0.542 123 T N -0.636 113.931 114.554 0.022 0.000 2.665 123 T HA 0.320 4.644 4.350 -0.042 0.000 0.303 123 T C -1.475 173.405 174.700 0.299 0.000 1.334 123 T CA -0.591 61.588 62.100 0.131 0.000 1.011 123 T CB 0.627 69.530 68.868 0.058 0.000 1.573 123 T HN 0.717 nan 8.240 nan 0.000 0.492 124 H N 2.213 121.422 119.070 0.231 0.000 3.034 124 H HA 0.003 4.534 4.556 -0.042 0.000 0.324 124 H C 1.568 177.074 175.328 0.296 0.000 1.015 124 H CA 0.932 57.145 56.048 0.275 0.000 1.429 124 H CB 0.359 30.268 29.762 0.245 0.000 1.429 124 H HN 0.756 nan 8.280 nan 0.000 0.585 125 W N 4.331 125.626 121.300 -0.008 0.000 2.331 125 W HA -0.172 4.470 4.660 -0.031 0.000 0.291 125 W C 1.142 177.784 176.519 0.205 0.000 1.214 125 W CA 0.943 58.365 57.345 0.129 0.000 1.228 125 W CB -1.124 28.315 29.460 -0.035 0.000 1.135 125 W HN 0.609 nan 8.180 nan 0.000 0.537 126 A N -0.117 122.344 122.820 -0.598 0.000 2.119 126 A HA -0.061 4.234 4.320 -0.042 0.000 0.217 126 A C 1.010 178.168 177.584 -0.710 0.000 1.153 126 A CA 0.833 52.267 52.037 -1.006 0.000 0.692 126 A CB -0.955 17.203 19.000 -1.403 0.000 0.799 126 A HN 0.416 nan 8.150 nan 0.000 0.458 127 Y N -2.543 117.769 120.300 0.019 0.000 2.612 127 Y HA 0.187 4.703 4.550 -0.057 0.000 0.250 127 Y C 1.700 177.659 175.900 0.098 0.000 1.175 127 Y CA -0.647 57.474 58.100 0.036 0.000 1.205 127 Y CB -0.338 38.123 38.460 0.001 0.000 1.201 127 Y HN 0.455 nan 8.280 nan 0.000 0.532 128 H N 1.678 120.843 119.070 0.157 0.000 2.457 128 H HA -0.147 4.385 4.556 -0.040 0.000 0.297 128 H C 1.573 176.958 175.328 0.095 0.000 1.092 128 H CA 1.874 58.005 56.048 0.138 0.000 1.309 128 H CB 0.379 30.256 29.762 0.190 0.000 1.382 128 H HN 0.683 nan 8.280 nan 0.000 0.535 129 E N 0.543 120.862 120.200 0.199 0.000 2.472 129 E HA -0.092 4.233 4.350 -0.042 0.000 0.200 129 E C 1.600 178.242 176.600 0.069 0.000 1.046 129 E CA 0.380 56.856 56.400 0.127 0.000 0.871 129 E CB -0.200 29.564 29.700 0.106 0.000 0.806 129 E HN 0.456 nan 8.360 nan 0.000 0.533 130 L N 0.567 121.829 121.223 0.064 0.000 2.592 130 L HA 0.106 4.421 4.340 -0.042 0.000 0.227 130 L C 2.049 178.914 176.870 -0.008 0.000 1.127 130 L CA -0.071 54.791 54.840 0.036 0.000 0.884 130 L CB -0.089 42.009 42.059 0.065 0.000 1.065 130 L HN 0.178 nan 8.230 nan 0.000 0.457 131 L N -0.002 121.193 121.223 -0.046 0.000 2.044 131 L HA -0.101 4.214 4.340 -0.042 0.000 0.205 131 L C 2.896 179.738 176.870 -0.047 0.000 1.075 131 L CA 1.214 56.003 54.840 -0.085 0.000 0.747 131 L CB -0.545 41.398 42.059 -0.194 0.000 0.903 131 L HN 0.254 nan 8.230 nan 0.000 0.435 132 A N 0.404 123.210 122.820 -0.024 0.000 1.902 132 A HA -0.117 4.178 4.320 -0.042 0.000 0.217 132 A C -0.082 177.497 177.584 -0.008 0.000 1.181 132 A CA 1.572 53.604 52.037 -0.008 0.000 0.623 132 A CB -1.795 17.212 19.000 0.012 0.000 0.818 132 A HN 0.276 nan 8.150 nan 0.000 0.443 133 P HA -0.067 nan 4.420 nan 0.000 0.222 133 P C 0.861 178.152 177.300 -0.015 0.000 1.147 133 P CA 0.798 63.893 63.100 -0.008 0.000 0.790 133 P CB -0.052 31.644 31.700 -0.007 0.000 0.780 134 L N -2.648 118.562 121.223 -0.021 0.000 2.628 134 L HA 0.316 4.631 4.340 -0.042 0.000 0.229 134 L C 1.414 178.268 176.870 -0.026 0.000 1.137 134 L CA 0.498 55.323 54.840 -0.025 0.000 0.909 134 L CB -0.672 41.368 42.059 -0.031 0.000 1.137 134 L HN 0.113 nan 8.230 nan 0.000 0.470 135 G N 0.014 108.801 108.800 -0.022 0.000 2.175 135 G HA2 -0.258 3.677 3.960 -0.042 0.000 0.244 135 G HA3 -0.258 3.677 3.960 -0.042 0.000 0.244 135 G C 0.410 175.297 174.900 -0.022 0.000 0.982 135 G CA -0.012 45.076 45.100 -0.020 0.000 0.641 135 G HN 0.475 nan 8.290 nan 0.000 0.527 136 A N -0.132 122.670 122.820 -0.030 0.000 2.351 136 A HA 0.713 5.008 4.320 -0.042 0.000 0.257 136 A C 0.525 178.092 177.584 -0.027 0.000 1.087 136 A CA -0.111 51.905 52.037 -0.035 0.000 0.798 136 A CB 0.337 19.304 19.000 -0.055 0.000 1.033 136 A HN 0.785 nan 8.150 nan 0.000 0.488 137 I N 2.820 123.378 120.570 -0.021 0.000 2.308 137 I HA 0.211 4.356 4.170 -0.042 0.000 0.293 137 I C -2.149 173.960 176.117 -0.015 0.000 1.078 137 I CA -1.633 59.662 61.300 -0.008 0.000 1.292 137 I CB 1.131 39.132 38.000 0.001 0.000 1.423 137 I HN 0.358 nan 8.210 nan 0.000 0.493 138 P HA 0.229 nan 4.420 nan 0.000 0.281 138 P C -0.832 176.491 177.300 0.039 0.000 1.252 138 P CA -0.176 62.902 63.100 -0.038 0.000 0.778 138 P CB 1.177 32.872 31.700 -0.008 0.000 0.895 139 V N 4.195 124.146 119.914 0.060 0.000 2.638 139 V HA 0.217 4.312 4.120 -0.042 0.000 0.306 139 V C -0.046 176.089 176.094 0.068 0.000 1.052 139 V CA -0.569 61.770 62.300 0.065 0.000 0.885 139 V CB 1.723 33.582 31.823 0.061 0.000 0.999 139 V HN 0.565 nan 8.190 nan 0.000 0.424 140 H N 4.157 123.300 119.070 0.122 0.000 2.726 140 H HA 0.507 5.037 4.556 -0.042 0.000 0.244 140 H C -0.317 175.041 175.328 0.051 0.000 1.669 140 H CA 0.020 56.079 56.048 0.018 0.000 1.293 140 H CB 0.519 30.211 29.762 -0.117 0.000 1.640 140 H HN 0.679 nan 8.280 nan 0.000 0.553 141 E N 0.519 120.818 120.200 0.166 0.000 2.393 141 E HA 0.287 4.612 4.350 -0.042 0.000 0.273 141 E C 0.573 177.253 176.600 0.135 0.000 0.918 141 E CA -0.856 55.619 56.400 0.126 0.000 0.773 141 E CB 2.416 32.177 29.700 0.102 0.000 1.275 141 E HN 0.285 nan 8.360 nan 0.000 0.451 142 R N -0.070 120.501 120.500 0.118 0.000 2.081 142 R HA 0.000 4.315 4.340 -0.042 0.000 0.235 142 R C 0.251 176.648 176.300 0.161 0.000 1.131 142 R CA 0.928 57.107 56.100 0.131 0.000 0.960 142 R CB 0.148 30.516 30.300 0.112 0.000 0.856 142 R HN 0.143 nan 8.270 nan 0.000 0.436 143 V N 1.118 121.122 119.914 0.150 0.000 2.569 143 V HA 0.255 4.350 4.120 -0.042 0.000 0.301 143 V C -0.704 175.452 176.094 0.104 0.000 1.044 143 V CA -0.759 61.639 62.300 0.164 0.000 0.874 143 V CB 2.226 34.174 31.823 0.210 0.000 1.002 143 V HN -0.183 nan 8.190 nan 0.000 0.424 144 V N 5.434 125.393 119.914 0.075 0.000 2.398 144 V HA 0.564 4.659 4.120 -0.042 0.000 0.286 144 V C 0.082 176.180 176.094 0.007 0.000 1.026 144 V CA -0.618 61.710 62.300 0.046 0.000 0.868 144 V CB 1.749 33.599 31.823 0.046 0.000 0.982 144 V HN 0.849 nan 8.190 nan 0.000 0.443 145 R N 2.925 123.431 120.500 0.010 0.000 2.445 145 R HA 0.516 4.831 4.340 -0.042 0.000 0.308 145 R C -1.436 174.863 176.300 -0.001 0.000 0.961 145 R CA -0.502 55.595 56.100 -0.006 0.000 0.862 145 R CB 1.311 31.614 30.300 0.006 0.000 1.144 145 R HN 0.723 nan 8.270 nan 0.000 0.447 146 D N 3.411 123.804 120.400 -0.010 0.000 2.358 146 D HA 0.278 4.893 4.640 -0.042 0.000 0.253 146 D C 0.574 176.865 176.300 -0.013 0.000 1.288 146 D CA 0.813 54.808 54.000 -0.009 0.000 0.950 146 D CB 1.315 42.106 40.800 -0.015 0.000 1.197 146 D HN 0.804 nan 8.370 nan 0.000 0.550 147 G N 4.719 113.514 108.800 -0.008 0.000 2.634 147 G HA2 -0.371 3.564 3.960 -0.042 0.000 0.318 147 G HA3 -0.371 3.564 3.960 -0.042 0.000 0.318 147 G C 0.769 175.666 174.900 -0.006 0.000 1.207 147 G CA 0.632 45.723 45.100 -0.015 0.000 0.987 147 G HN 0.634 nan 8.290 nan 0.000 0.547 148 N N 0.775 119.456 118.700 -0.032 0.000 2.235 148 N HA 0.316 5.031 4.740 -0.042 0.000 0.209 148 N C 0.494 176.011 175.510 0.012 0.000 1.122 148 N CA 0.402 53.436 53.050 -0.026 0.000 0.845 148 N CB 0.404 38.789 38.487 -0.169 0.000 1.004 148 N HN 0.731 nan 8.380 nan 0.000 0.499 149 L N 0.957 122.169 121.223 -0.018 0.000 2.264 149 L HA 0.495 4.810 4.340 -0.042 0.000 0.289 149 L C -1.297 175.527 176.870 -0.077 0.000 1.044 149 L CA -0.522 54.292 54.840 -0.044 0.000 0.807 149 L CB 0.744 42.776 42.059 -0.045 0.000 1.192 149 L HN -0.044 nan 8.230 nan 0.000 0.425 150 L N 4.785 125.906 121.223 -0.170 0.000 2.349 150 L HA 0.647 4.961 4.340 -0.042 0.000 0.278 150 L C -0.102 176.566 176.870 -0.336 0.000 0.996 150 L CA -0.161 54.498 54.840 -0.302 0.000 0.825 150 L CB 2.062 43.781 42.059 -0.565 0.000 1.243 150 L HN 0.745 nan 8.230 nan 0.000 0.412 151 T N -0.567 113.895 114.554 -0.153 0.000 2.841 151 T HA 0.865 5.190 4.350 -0.042 0.000 0.283 151 T C -0.054 174.705 174.700 0.099 0.000 1.000 151 T CA -0.779 61.305 62.100 -0.027 0.000 0.977 151 T CB 1.834 70.707 68.868 0.008 0.000 0.979 151 T HN 0.678 nan 8.240 nan 0.000 0.446 152 G N 0.357 109.309 108.800 0.254 0.000 2.530 152 G HA2 0.565 4.500 3.960 -0.042 0.000 0.316 152 G HA3 0.565 4.500 3.960 -0.042 0.000 0.316 152 G C 0.727 175.779 174.900 0.254 0.000 1.298 152 G CA -0.526 44.769 45.100 0.325 0.000 0.948 152 G HN 0.976 nan 8.290 nan 0.000 0.486 153 G N 1.289 110.221 108.800 0.220 0.000 2.394 153 G HA2 0.326 4.261 3.960 -0.042 0.000 0.214 153 G HA3 0.326 4.261 3.960 -0.042 0.000 0.214 153 G C 0.924 175.948 174.900 0.207 0.000 1.176 153 G CA 0.968 46.199 45.100 0.218 0.000 0.786 153 G HN 0.951 nan 8.290 nan 0.000 0.533 154 G N -0.960 107.947 108.800 0.178 0.000 2.552 154 G HA2 0.427 4.362 3.960 -0.042 0.000 0.318 154 G HA3 0.427 4.362 3.960 -0.042 0.000 0.318 154 G C 0.714 175.709 174.900 0.158 0.000 1.240 154 G CA -0.460 44.739 45.100 0.164 0.000 1.002 154 G HN 0.158 nan 8.290 nan 0.000 0.493 155 I N -0.528 120.133 120.570 0.152 0.000 2.286 155 I HA -0.128 4.017 4.170 -0.042 0.000 0.248 155 I C 2.426 178.579 176.117 0.060 0.000 1.115 155 I CA 1.972 63.343 61.300 0.119 0.000 1.392 155 I CB 0.253 38.322 38.000 0.114 0.000 1.065 155 I HN 0.531 nan 8.210 nan 0.000 0.418 156 T N -2.264 112.320 114.554 0.050 0.000 3.145 156 T HA 0.396 4.721 4.350 -0.042 0.000 0.255 156 T C 1.544 176.218 174.700 -0.044 0.000 1.039 156 T CA 0.228 62.326 62.100 -0.003 0.000 0.928 156 T CB 0.319 69.205 68.868 0.029 0.000 1.029 156 T HN 0.267 nan 8.240 nan 0.000 0.554 157 A N 1.635 124.451 122.820 -0.006 0.000 2.024 157 A HA 0.221 4.516 4.320 -0.042 0.000 0.220 157 A C 2.472 179.846 177.584 -0.350 0.000 1.164 157 A CA 1.449 53.480 52.037 -0.010 0.000 0.643 157 A CB -1.360 17.735 19.000 0.158 0.000 0.806 157 A HN 0.612 nan 8.150 nan 0.000 0.451 158 G N -0.140 108.335 108.800 -0.542 0.000 2.443 158 G HA2 -0.105 3.830 3.960 -0.042 0.000 0.219 158 G HA3 -0.105 3.830 3.960 -0.042 0.000 0.219 158 G C 1.455 175.900 174.900 -0.760 0.000 1.131 158 G CA 0.928 45.304 45.100 -1.207 0.000 0.775 158 G HN 0.499 nan 8.290 nan 0.000 0.547 159 I N 1.045 121.362 120.570 -0.423 0.000 2.179 159 I HA -0.136 4.009 4.170 -0.042 0.000 0.242 159 I C 2.237 178.159 176.117 -0.326 0.000 1.088 159 I CA 1.209 62.275 61.300 -0.390 0.000 1.357 159 I CB -0.227 37.490 38.000 -0.471 0.000 1.051 159 I HN 0.057 nan 8.210 nan 0.000 0.409 160 D N 1.346 121.632 120.400 -0.190 0.000 2.084 160 D HA -0.191 4.424 4.640 -0.042 0.000 0.194 160 D C 2.010 178.333 176.300 0.037 0.000 0.990 160 D CA 1.523 55.524 54.000 0.001 0.000 0.826 160 D CB -0.465 40.395 40.800 0.099 0.000 0.971 160 D HN 0.455 nan 8.370 nan 0.000 0.453 161 F N 0.798 120.765 119.950 0.029 0.000 2.407 161 F HA 0.279 4.780 4.527 -0.043 0.000 0.299 161 F C 2.070 177.855 175.800 -0.025 0.000 1.097 161 F CA 0.303 58.308 58.000 0.007 0.000 1.422 161 F CB -0.931 38.078 39.000 0.014 0.000 1.067 161 F HN -0.092 nan 8.300 nan 0.000 0.539 162 A N 1.776 124.599 122.820 0.006 0.000 1.940 162 A HA -0.076 4.219 4.320 -0.042 0.000 0.219 162 A C 2.310 179.913 177.584 0.031 0.000 1.176 162 A CA 1.828 53.884 52.037 0.031 0.000 0.631 162 A CB -1.184 17.773 19.000 -0.071 0.000 0.814 162 A HN 0.543 nan 8.150 nan 0.000 0.446 163 L N -0.991 120.243 121.223 0.018 0.000 2.093 163 L HA -0.138 4.177 4.340 -0.042 0.000 0.208 163 L C 2.766 179.671 176.870 0.058 0.000 1.085 163 L CA 1.658 56.521 54.840 0.039 0.000 0.755 163 L CB -0.886 41.209 42.059 0.060 0.000 0.904 163 L HN 0.331 nan 8.230 nan 0.000 0.435 164 T N 0.350 114.950 114.554 0.075 0.000 2.708 164 T HA -0.145 4.180 4.350 -0.042 0.000 0.266 164 T C 1.994 176.693 174.700 -0.002 0.000 1.037 164 T CA 1.174 63.307 62.100 0.055 0.000 1.146 164 T CB -0.213 68.701 68.868 0.077 0.000 0.865 164 T HN 0.179 nan 8.240 nan 0.000 0.435 165 L N 0.769 121.965 121.223 -0.044 0.000 2.046 165 L HA -0.116 4.199 4.340 -0.042 0.000 0.208 165 L C 3.107 179.957 176.870 -0.032 0.000 1.077 165 L CA 1.268 55.990 54.840 -0.197 0.000 0.747 165 L CB -0.810 41.118 42.059 -0.219 0.000 0.896 165 L HN 0.254 nan 8.230 nan 0.000 0.432 166 A N 0.265 123.121 122.820 0.060 0.000 1.892 166 A HA -0.261 4.034 4.320 -0.042 0.000 0.218 166 A C 2.512 180.215 177.584 0.198 0.000 1.188 166 A CA 2.105 54.240 52.037 0.163 0.000 0.631 166 A CB -0.767 18.278 19.000 0.074 0.000 0.822 166 A HN 0.438 nan 8.150 nan 0.000 0.447 167 A N -0.746 122.140 122.820 0.109 0.000 1.969 167 A HA -0.125 4.170 4.320 -0.042 0.000 0.218 167 A C 1.943 179.588 177.584 0.101 0.000 1.169 167 A CA 1.607 53.706 52.037 0.103 0.000 0.635 167 A CB -0.387 18.655 19.000 0.071 0.000 0.810 167 A HN 0.665 nan 8.150 nan 0.000 0.445 168 E N -0.424 119.823 120.200 0.077 0.000 2.122 168 E HA 0.022 4.347 4.350 -0.042 0.000 0.190 168 E C 1.897 178.533 176.600 0.062 0.000 0.977 168 E CA 0.568 57.017 56.400 0.081 0.000 0.820 168 E CB -0.162 29.607 29.700 0.114 0.000 0.770 168 E HN 0.586 nan 8.360 nan 0.000 0.462 169 L N -0.211 121.034 121.223 0.037 0.000 2.093 169 L HA -0.119 4.196 4.340 -0.042 0.000 0.208 169 L C 1.486 178.089 176.870 -0.445 0.000 1.085 169 L CA 1.146 55.887 54.840 -0.165 0.000 0.755 169 L CB -0.124 41.830 42.059 -0.174 0.000 0.904 169 L HN 0.074 nan 8.230 nan 0.000 0.435 170 F N -1.120 118.848 119.950 0.030 0.000 2.138 170 F HA 0.211 4.713 4.527 -0.042 0.000 0.212 170 F C -0.021 175.789 175.800 0.017 0.000 1.162 170 F CA -0.612 57.398 58.000 0.016 0.000 1.251 170 F CB -0.064 38.938 39.000 0.003 0.000 1.676 170 F HN 0.000 nan 8.300 nan 0.000 0.409 171 D N -1.467 119.079 120.400 0.244 0.000 2.671 171 D HA 0.425 5.040 4.640 -0.042 0.000 0.273 171 D C 0.210 176.570 176.300 0.100 0.000 1.264 171 D CA -0.261 53.816 54.000 0.127 0.000 0.788 171 D CB 0.830 41.688 40.800 0.096 0.000 1.324 171 D HN 0.322 nan 8.370 nan 0.000 0.424 172 A N 0.277 123.138 122.820 0.070 0.000 1.940 172 A HA 0.140 4.435 4.320 -0.042 0.000 0.219 172 A C 2.113 179.723 177.584 0.044 0.000 1.176 172 A CA 2.615 54.685 52.037 0.055 0.000 0.631 172 A CB -1.247 17.780 19.000 0.044 0.000 0.814 172 A HN 0.808 nan 8.150 nan 0.000 0.446 173 A N -1.002 121.842 122.820 0.040 0.000 1.933 173 A HA -0.075 4.220 4.320 -0.042 0.000 0.218 173 A C 2.300 179.893 177.584 0.015 0.000 1.175 173 A CA 2.257 54.309 52.037 0.026 0.000 0.628 173 A CB -1.214 17.800 19.000 0.024 0.000 0.814 173 A HN 0.434 nan 8.150 nan 0.000 0.444 174 T N 0.360 114.926 114.554 0.020 0.000 2.708 174 T HA -0.031 4.294 4.350 -0.042 0.000 0.266 174 T C 2.249 176.933 174.700 -0.026 0.000 1.037 174 T CA 1.637 63.724 62.100 -0.022 0.000 1.146 174 T CB -0.484 68.363 68.868 -0.034 0.000 0.865 174 T HN 0.598 nan 8.240 nan 0.000 0.435 175 A N 1.425 124.255 122.820 0.016 0.000 1.902 175 A HA -0.193 4.102 4.320 -0.042 0.000 0.217 175 A C 2.294 179.891 177.584 0.021 0.000 1.181 175 A CA 1.689 53.738 52.037 0.021 0.000 0.623 175 A CB -0.714 18.315 19.000 0.047 0.000 0.818 175 A HN 0.563 nan 8.150 nan 0.000 0.443 176 Q N -1.062 118.752 119.800 0.024 0.000 2.084 176 Q HA -0.187 4.128 4.340 -0.042 0.000 0.202 176 Q C 2.362 178.370 176.000 0.013 0.000 0.978 176 Q CA 1.598 57.415 55.803 0.024 0.000 0.844 176 Q CB -0.231 28.520 28.738 0.021 0.000 0.898 176 Q HN 0.711 nan 8.270 nan 0.000 0.426 177 R N 0.444 120.943 120.500 -0.002 0.000 2.091 177 R HA -0.161 4.154 4.340 -0.042 0.000 0.238 177 R C 2.045 178.335 176.300 -0.016 0.000 1.136 177 R CA 1.405 57.497 56.100 -0.013 0.000 0.959 177 R CB -0.177 30.106 30.300 -0.029 0.000 0.856 177 R HN 0.112 nan 8.270 nan 0.000 0.437 178 V N 1.094 120.992 119.914 -0.025 0.000 2.343 178 V HA -0.253 3.842 4.120 -0.042 0.000 0.247 178 V C 2.523 178.623 176.094 0.010 0.000 1.051 178 V CA 2.126 64.409 62.300 -0.027 0.000 1.036 178 V CB -0.611 31.182 31.823 -0.049 0.000 0.654 178 V HN 0.494 nan 8.190 nan 0.000 0.451 179 Q N -0.674 119.149 119.800 0.038 0.000 2.084 179 Q HA -0.240 4.075 4.340 -0.042 0.000 0.202 179 Q C 2.240 178.283 176.000 0.072 0.000 0.978 179 Q CA 1.901 57.761 55.803 0.094 0.000 0.844 179 Q CB -0.121 28.686 28.738 0.115 0.000 0.898 179 Q HN 0.555 nan 8.270 nan 0.000 0.426 180 L N 0.692 121.937 121.223 0.037 0.000 2.072 180 L HA -0.162 4.153 4.340 -0.042 0.000 0.205 180 L C 2.157 179.038 176.870 0.018 0.000 1.079 180 L CA 1.762 56.616 54.840 0.022 0.000 0.752 180 L CB -0.355 41.710 42.059 0.010 0.000 0.906 180 L HN 0.217 nan 8.230 nan 0.000 0.436 181 Q N -0.779 119.027 119.800 0.010 0.000 2.124 181 Q HA -0.147 4.168 4.340 -0.042 0.000 0.202 181 Q C 2.173 178.179 176.000 0.010 0.000 0.977 181 Q CA 1.659 57.463 55.803 0.002 0.000 0.850 181 Q CB -0.180 28.551 28.738 -0.012 0.000 0.901 181 Q HN 0.521 nan 8.270 nan 0.000 0.429 182 L N 0.214 121.449 121.223 0.021 0.000 2.395 182 L HA -0.015 4.300 4.340 -0.042 0.000 0.218 182 L C 0.562 177.467 176.870 0.057 0.000 1.130 182 L CA 0.235 55.094 54.840 0.032 0.000 0.826 182 L CB -0.136 41.940 42.059 0.029 0.000 0.941 182 L HN 0.345 nan 8.230 nan 0.000 0.451 183 E N 0.389 120.625 120.200 0.059 0.000 2.246 183 E HA -0.311 4.014 4.350 -0.042 0.000 0.211 183 E C -0.446 176.211 176.600 0.095 0.000 1.278 183 E CA -0.021 56.411 56.400 0.053 0.000 0.694 183 E CB -1.045 28.672 29.700 0.027 0.000 1.166 183 E HN 0.388 nan 8.360 nan 0.000 0.370 184 Y N 0.444 120.737 120.300 -0.013 0.000 2.556 184 Y HA 0.483 5.008 4.550 -0.042 0.000 0.352 184 Y C -0.198 175.696 175.900 -0.009 0.000 1.006 184 Y CA -0.366 57.727 58.100 -0.012 0.000 1.277 184 Y CB 0.663 39.115 38.460 -0.014 0.000 1.136 184 Y HN 0.258 nan 8.280 nan 0.000 0.523 185 A N 8.441 131.063 122.820 -0.331 0.000 3.266 185 A HA 0.420 4.715 4.320 -0.042 0.000 0.310 185 A C -2.677 174.741 177.584 -0.277 0.000 1.066 185 A CA -1.089 50.754 52.037 -0.322 0.000 0.839 185 A CB -0.387 18.529 19.000 -0.141 0.000 1.192 185 A HN 0.603 nan 8.150 nan 0.000 0.496 186 P HA 0.579 nan 4.420 nan 0.000 0.275 186 P C -0.367 176.862 177.300 -0.119 0.000 1.227 186 P CA -0.023 62.963 63.100 -0.189 0.000 0.781 186 P CB 1.589 33.184 31.700 -0.175 0.000 0.906 187 A N 3.127 125.909 122.820 -0.064 0.000 2.969 187 A HA 0.468 4.763 4.320 -0.042 0.000 0.303 187 A C -2.558 175.005 177.584 -0.035 0.000 1.198 187 A CA -0.899 51.106 52.037 -0.053 0.000 0.819 187 A CB -0.357 18.607 19.000 -0.061 0.000 1.385 187 A HN 0.362 nan 8.150 nan 0.000 0.479 188 P HA 0.312 nan 4.420 nan 0.000 0.268 188 P C -1.705 175.570 177.300 -0.043 0.000 1.205 188 P CA -0.773 62.334 63.100 0.010 0.000 0.771 188 P CB 0.692 32.421 31.700 0.048 0.000 0.858 189 P HA 0.117 nan 4.420 nan 0.000 0.249 189 P C -0.471 176.438 177.300 -0.651 0.000 1.229 189 P CA 0.556 63.464 63.100 -0.320 0.000 0.788 189 P CB 0.287 31.785 31.700 -0.336 0.000 1.072 190 F N -0.503 119.444 119.950 -0.005 0.000 2.640 190 F HA 0.443 4.945 4.527 -0.041 0.000 0.324 190 F C 0.927 176.720 175.800 -0.013 0.000 1.077 190 F CA -1.066 56.929 58.000 -0.008 0.000 0.965 190 F CB 0.826 39.824 39.000 -0.004 0.000 1.351 190 F HN -0.382 nan 8.300 nan 0.000 0.487 191 N N 0.478 119.289 118.700 0.184 0.000 2.541 191 N HA 0.395 5.110 4.740 -0.042 0.000 0.297 191 N C -0.548 174.993 175.510 0.052 0.000 1.503 191 N CA 0.091 53.187 53.050 0.077 0.000 0.919 191 N CB 0.562 39.070 38.487 0.035 0.000 1.305 191 N HN 0.623 nan 8.380 nan 0.000 0.501 192 A N -0.974 121.887 122.820 0.067 0.000 2.637 192 A HA 0.452 4.747 4.320 -0.042 0.000 0.293 192 A C 1.508 179.075 177.584 -0.028 0.000 1.216 192 A CA -0.077 51.960 52.037 0.000 0.000 0.956 192 A CB -0.223 18.773 19.000 -0.006 0.000 1.174 192 A HN 0.289 nan 8.150 nan 0.000 0.525 193 G N -0.630 108.162 108.800 -0.013 0.000 2.813 193 G HA2 0.264 4.199 3.960 -0.042 0.000 0.209 193 G HA3 0.264 4.199 3.960 -0.042 0.000 0.209 193 G C 0.586 175.429 174.900 -0.095 0.000 1.150 193 G CA 0.948 46.040 45.100 -0.014 0.000 0.785 193 G HN 0.613 nan 8.290 nan 0.000 0.535 194 S N -0.415 115.182 115.700 -0.172 0.000 2.536 194 S HA 0.569 5.013 4.470 -0.042 0.000 0.287 194 S C -1.944 172.393 174.600 -0.439 0.000 1.101 194 S CA -1.392 56.636 58.200 -0.288 0.000 0.950 194 S CB 2.472 65.567 63.200 -0.175 0.000 1.056 194 S HN -0.104 nan 8.310 nan 0.000 0.481 195 P HA 0.015 nan 4.420 nan 0.000 0.228 195 P C 0.160 177.235 177.300 -0.374 0.000 1.151 195 P CA 0.898 63.572 63.100 -0.711 0.000 0.770 195 P CB 0.047 31.150 31.700 -0.994 0.000 0.786 196 D N -0.971 119.258 120.400 -0.285 0.000 2.348 196 D HA -0.028 4.587 4.640 -0.042 0.000 0.211 196 D C 1.751 177.968 176.300 -0.139 0.000 0.998 196 D CA 1.275 55.164 54.000 -0.186 0.000 0.873 196 D CB -0.128 40.577 40.800 -0.158 0.000 0.925 196 D HN 0.328 nan 8.370 nan 0.000 0.524 197 T N -2.416 112.052 114.554 -0.144 0.000 3.000 197 T HA 0.403 4.728 4.350 -0.042 0.000 0.248 197 T C 1.061 175.711 174.700 -0.083 0.000 1.034 197 T CA -0.118 61.926 62.100 -0.094 0.000 1.060 197 T CB 0.385 69.212 68.868 -0.068 0.000 0.983 197 T HN 0.027 nan 8.240 nan 0.000 0.482 198 A N 2.942 125.691 122.820 -0.119 0.000 2.366 198 A HA 0.605 4.900 4.320 -0.042 0.000 0.249 198 A C -2.340 175.198 177.584 -0.076 0.000 1.084 198 A CA -1.330 50.652 52.037 -0.092 0.000 0.794 198 A CB -0.468 18.456 19.000 -0.128 0.000 1.034 198 A HN 0.295 nan 8.150 nan 0.000 0.491 199 P HA 0.188 nan 4.420 nan 0.000 0.266 199 P C 0.745 178.018 177.300 -0.045 0.000 1.195 199 P CA 0.656 63.734 63.100 -0.037 0.000 0.768 199 P CB 0.726 32.413 31.700 -0.022 0.000 0.838 200 A N 2.908 125.705 122.820 -0.038 0.000 1.908 200 A HA -0.212 4.083 4.320 -0.042 0.000 0.218 200 A C 2.217 179.789 177.584 -0.019 0.000 1.181 200 A CA 2.325 54.341 52.037 -0.035 0.000 0.627 200 A CB -1.685 17.299 19.000 -0.027 0.000 0.818 200 A HN 0.626 nan 8.150 nan 0.000 0.445 201 S N -0.297 115.395 115.700 -0.014 0.000 2.370 201 S HA -0.144 4.301 4.470 -0.042 0.000 0.226 201 S C 1.739 176.339 174.600 -0.000 0.000 1.033 201 S CA 1.573 59.770 58.200 -0.005 0.000 1.011 201 S CB -1.028 62.169 63.200 -0.006 0.000 0.852 201 S HN 0.289 nan 8.310 nan 0.000 0.457 202 V N 1.602 121.510 119.914 -0.011 0.000 2.427 202 V HA -0.094 4.001 4.120 -0.042 0.000 0.248 202 V C 2.668 178.774 176.094 0.019 0.000 1.051 202 V CA 1.488 63.786 62.300 -0.004 0.000 1.048 202 V CB -0.771 31.036 31.823 -0.028 0.000 0.666 202 V HN 0.464 nan 8.190 nan 0.000 0.456 203 V N -0.205 119.703 119.914 -0.009 0.000 2.427 203 V HA -0.287 3.808 4.120 -0.042 0.000 0.248 203 V C 2.430 178.581 176.094 0.096 0.000 1.051 203 V CA 2.219 64.519 62.300 -0.000 0.000 1.048 203 V CB -0.554 31.209 31.823 -0.099 0.000 0.666 203 V HN 0.608 nan 8.190 nan 0.000 0.456 204 Q N -0.637 119.197 119.800 0.057 0.000 2.046 204 Q HA -0.218 4.097 4.340 -0.042 0.000 0.200 204 Q C 2.394 178.436 176.000 0.070 0.000 0.975 204 Q CA 1.417 57.258 55.803 0.064 0.000 0.836 204 Q CB -0.082 28.677 28.738 0.034 0.000 0.896 204 Q HN 0.593 nan 8.270 nan 0.000 0.428 205 Q N 0.143 119.977 119.800 0.056 0.000 2.047 205 Q HA -0.241 4.073 4.340 -0.042 0.000 0.211 205 Q C 2.017 178.066 176.000 0.082 0.000 1.005 205 Q CA 2.032 57.868 55.803 0.055 0.000 0.866 205 Q CB -0.633 28.130 28.738 0.041 0.000 0.938 205 Q HN 0.502 nan 8.270 nan 0.000 0.414 206 A N 0.919 123.822 122.820 0.137 0.000 1.933 206 A HA -0.181 4.114 4.320 -0.042 0.000 0.218 206 A C 2.151 179.821 177.584 0.145 0.000 1.175 206 A CA 1.304 53.455 52.037 0.191 0.000 0.628 206 A CB -0.428 18.798 19.000 0.377 0.000 0.814 206 A HN 0.246 nan 8.150 nan 0.000 0.444 207 R N -0.850 119.761 120.500 0.185 0.000 2.081 207 R HA -0.143 4.172 4.340 -0.042 0.000 0.235 207 R C 2.452 178.766 176.300 0.024 0.000 1.131 207 R CA 1.704 57.860 56.100 0.094 0.000 0.960 207 R CB -0.304 30.082 30.300 0.143 0.000 0.856 207 R HN 0.691 nan 8.270 nan 0.000 0.436 208 Q N 0.035 119.859 119.800 0.040 0.000 2.084 208 Q HA -0.126 4.189 4.340 -0.042 0.000 0.202 208 Q C 2.052 178.057 176.000 0.008 0.000 0.978 208 Q CA 1.424 57.239 55.803 0.021 0.000 0.844 208 Q CB 0.053 28.805 28.738 0.024 0.000 0.898 208 Q HN 0.280 nan 8.270 nan 0.000 0.426 209 R N -0.367 120.141 120.500 0.014 0.000 2.189 209 R HA -0.009 4.306 4.340 -0.042 0.000 0.223 209 R C 1.688 177.981 176.300 -0.012 0.000 1.092 209 R CA 0.979 57.083 56.100 0.007 0.000 0.989 209 R CB -0.010 30.302 30.300 0.020 0.000 0.876 209 R HN 0.102 nan 8.270 nan 0.000 0.457 210 A N 0.615 123.406 122.820 -0.048 0.000 2.308 210 A HA 0.323 4.618 4.320 -0.042 0.000 0.217 210 A C 2.047 179.586 177.584 -0.075 0.000 1.216 210 A CA 0.511 52.489 52.037 -0.098 0.000 0.864 210 A CB 0.017 18.852 19.000 -0.275 0.000 0.902 210 A HN 0.287 nan 8.150 nan 0.000 0.499 211 A N 0.618 123.415 122.820 -0.039 0.000 1.877 211 A HA -0.188 4.107 4.320 -0.042 0.000 0.216 211 A C 1.755 179.360 177.584 0.035 0.000 1.186 211 A CA 1.951 53.982 52.037 -0.010 0.000 0.620 211 A CB -0.415 18.585 19.000 -0.001 0.000 0.822 211 A HN 0.400 nan 8.150 nan 0.000 0.443 212 D N -0.871 119.545 120.400 0.026 0.000 2.123 212 D HA -0.084 4.531 4.640 -0.042 0.000 0.200 212 D C 2.315 178.673 176.300 0.097 0.000 0.976 212 D CA 1.495 55.517 54.000 0.037 0.000 0.831 212 D CB -0.364 40.438 40.800 0.003 0.000 0.974 212 D HN 0.390 nan 8.370 nan 0.000 0.469 213 S N 0.104 115.858 115.700 0.090 0.000 2.370 213 S HA -0.160 4.285 4.470 -0.042 0.000 0.226 213 S C 1.910 176.644 174.600 0.224 0.000 1.033 213 S CA 0.818 59.102 58.200 0.140 0.000 1.011 213 S CB -0.271 63.025 63.200 0.160 0.000 0.852 213 S HN 0.190 nan 8.310 nan 0.000 0.457 214 L N 1.781 123.118 121.223 0.189 0.000 2.056 214 L HA -0.035 4.280 4.340 -0.042 0.000 0.207 214 L C 2.330 179.290 176.870 0.149 0.000 1.078 214 L CA 2.371 57.319 54.840 0.180 0.000 0.749 214 L CB -1.144 40.890 42.059 -0.041 0.000 0.901 214 L HN 0.517 nan 8.230 nan 0.000 0.433 215 H N 0.001 119.099 119.070 0.046 0.000 2.319 215 H HA -0.245 4.316 4.556 0.008 0.000 0.299 215 H C 2.191 177.541 175.328 0.036 0.000 1.092 215 H CA 2.308 58.376 56.048 0.033 0.000 1.302 215 H CB 0.285 30.059 29.762 0.020 0.000 1.373 215 H HN 0.363 nan 8.280 nan 0.000 0.497 216 K N 0.600 121.115 120.400 0.191 0.000 2.025 216 K HA -0.080 4.214 4.320 -0.042 0.000 0.207 216 K C 2.614 179.237 176.600 0.038 0.000 1.049 216 K CA 1.021 57.378 56.287 0.116 0.000 0.933 216 K CB -0.073 32.490 32.500 0.105 0.000 0.714 216 K HN 0.085 nan 8.250 nan 0.000 0.438 217 R N 0.098 120.630 120.500 0.053 0.000 2.120 217 R HA -0.070 4.245 4.340 -0.042 0.000 0.234 217 R C 2.432 178.736 176.300 0.007 0.000 1.123 217 R CA 1.420 57.530 56.100 0.017 0.000 0.975 217 R CB -0.098 30.207 30.300 0.009 0.000 0.866 217 R HN 0.171 nan 8.270 nan 0.000 0.446 218 R N 0.806 121.308 120.500 0.004 0.000 2.066 218 R HA -0.149 4.166 4.340 -0.042 0.000 0.232 218 R C 1.682 177.944 176.300 -0.063 0.000 1.131 218 R CA 1.770 57.850 56.100 -0.033 0.000 0.955 218 R CB -0.049 30.211 30.300 -0.067 0.000 0.851 218 R HN 0.294 nan 8.270 nan 0.000 0.432 219 E N 0.302 120.443 120.200 -0.098 0.000 2.097 219 E HA -0.233 4.092 4.350 -0.042 0.000 0.196 219 E C 2.080 178.656 176.600 -0.040 0.000 1.000 219 E CA 1.711 58.065 56.400 -0.076 0.000 0.804 219 E CB -0.180 29.477 29.700 -0.071 0.000 0.740 219 E HN 0.425 nan 8.360 nan 0.000 0.454 220 I N 0.844 121.396 120.570 -0.030 0.000 2.179 220 I HA -0.259 3.886 4.170 -0.042 0.000 0.242 220 I C 2.466 178.565 176.117 -0.029 0.000 1.088 220 I CA 1.191 62.475 61.300 -0.027 0.000 1.357 220 I CB -0.395 37.586 38.000 -0.030 0.000 1.051 220 I HN 0.101 nan 8.210 nan 0.000 0.409 221 T N 1.126 115.663 114.554 -0.030 0.000 2.720 221 T HA -0.151 4.174 4.350 -0.042 0.000 0.268 221 T C 1.820 176.505 174.700 -0.024 0.000 1.037 221 T CA 1.257 63.341 62.100 -0.027 0.000 1.144 221 T CB -0.209 68.648 68.868 -0.018 0.000 0.864 221 T HN 0.070 nan 8.240 nan 0.000 0.444 222 L N 0.839 122.046 121.223 -0.026 0.000 2.093 222 L HA 0.076 4.391 4.340 -0.042 0.000 0.208 222 L C 2.539 179.396 176.870 -0.021 0.000 1.085 222 L CA 1.482 56.307 54.840 -0.023 0.000 0.755 222 L CB -0.676 41.366 42.059 -0.028 0.000 0.904 222 L HN 0.151 nan 8.230 nan 0.000 0.435 223 R N -0.915 119.572 120.500 -0.021 0.000 2.081 223 R HA -0.120 4.195 4.340 -0.042 0.000 0.235 223 R C 2.236 178.524 176.300 -0.019 0.000 1.131 223 R CA 1.312 57.401 56.100 -0.018 0.000 0.960 223 R CB -0.572 29.718 30.300 -0.016 0.000 0.856 223 R HN 0.369 nan 8.270 nan 0.000 0.436 224 A N 1.323 124.130 122.820 -0.022 0.000 1.902 224 A HA -0.102 4.193 4.320 -0.042 0.000 0.217 224 A C 2.383 179.954 177.584 -0.023 0.000 1.181 224 A CA 1.661 53.683 52.037 -0.024 0.000 0.623 224 A CB -0.576 18.407 19.000 -0.029 0.000 0.818 224 A HN 0.395 nan 8.150 nan 0.000 0.443 225 A N -0.167 122.641 122.820 -0.021 0.000 1.902 225 A HA 0.170 4.465 4.320 -0.042 0.000 0.217 225 A C 2.477 180.051 177.584 -0.017 0.000 1.181 225 A CA 2.022 54.047 52.037 -0.019 0.000 0.623 225 A CB -0.944 18.046 19.000 -0.017 0.000 0.818 225 A HN 1.052 nan 8.150 nan 0.000 0.443 226 A N -0.307 122.503 122.820 -0.016 0.000 1.969 226 A HA -0.124 4.171 4.320 -0.042 0.000 0.218 226 A C 2.216 179.791 177.584 -0.014 0.000 1.169 226 A CA 1.411 53.440 52.037 -0.014 0.000 0.635 226 A CB -0.416 18.577 19.000 -0.012 0.000 0.810 226 A HN 0.555 nan 8.150 nan 0.000 0.445 227 R N -0.472 120.019 120.500 -0.016 0.000 2.073 227 R HA -0.054 4.261 4.340 -0.042 0.000 0.234 227 R C 2.028 178.317 176.300 -0.018 0.000 1.134 227 R CA 1.537 57.627 56.100 -0.016 0.000 0.952 227 R CB -0.546 29.743 30.300 -0.017 0.000 0.850 227 R HN 0.505 nan 8.270 nan 0.000 0.433 228 L N 0.141 121.353 121.223 -0.019 0.000 2.046 228 L HA -0.172 4.143 4.340 -0.042 0.000 0.208 228 L C 2.674 179.533 176.870 -0.018 0.000 1.077 228 L CA 1.267 56.095 54.840 -0.020 0.000 0.747 228 L CB -0.638 41.407 42.059 -0.022 0.000 0.896 228 L HN 0.271 nan 8.230 nan 0.000 0.432 229 A N -0.059 122.751 122.820 -0.016 0.000 1.972 229 A HA -0.127 4.168 4.320 -0.042 0.000 0.219 229 A C 2.383 179.960 177.584 -0.013 0.000 1.169 229 A CA 1.752 53.781 52.037 -0.014 0.000 0.635 229 A CB -0.522 18.471 19.000 -0.012 0.000 0.810 229 A HN 0.424 nan 8.150 nan 0.000 0.446 230 A N -1.583 121.229 122.820 -0.013 0.000 2.178 230 A HA 0.470 4.765 4.320 -0.042 0.000 0.211 230 A C 1.536 179.112 177.584 -0.013 0.000 1.157 230 A CA 1.246 53.275 52.037 -0.012 0.000 0.780 230 A CB -0.985 18.009 19.000 -0.011 0.000 0.828 230 A HN 2.092 nan 8.150 nan 0.000 0.476 231 G N 0.000 108.791 108.800 -0.015 0.000 5.446 231 G HA2 0.000 3.935 3.960 -0.042 0.000 0.244 231 G HA3 0.000 3.935 3.960 -0.042 0.000 0.244 231 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925