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 3hrv_1_A DATA FIRST_RESID 26 DATA SEQUENCE SHMDSQNMTK AAQNLNSVQI AMTQTYRSLG NYPATANANA ATQLANGLVS DATA SEQUENCE LGKVSADEAK NPFTGTAMGI FSFPRNSAAN KAFAITVGGL TQAQcKTLVT DATA SEQUENCE SVGDMFPFIN VKEGAFAAVA DLGDFETSVA DAATGAGVIK SIAPGSANLN DATA SEQUENCE LTNITHVEKL cTGTAPFTVA FGNS 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.684 174.600 0.140 0.000 1.055 26 S CA 0.000 58.249 58.200 0.082 0.000 1.107 26 S CB 0.000 63.243 63.200 0.071 0.000 0.593 27 H N 1.021 120.112 119.070 0.036 0.000 2.387 27 H HA -0.070 4.487 4.556 0.001 0.000 0.299 27 H C 2.110 177.476 175.328 0.062 0.000 1.090 27 H CA 1.858 57.936 56.048 0.050 0.000 1.332 27 H CB -0.095 29.695 29.762 0.046 0.000 1.386 27 H HN 0.693 nan 8.280 nan 0.000 0.516 28 M N -0.405 119.262 119.600 0.111 0.000 2.358 28 M HA -0.094 4.386 4.480 0.001 0.000 0.264 28 M C 0.226 176.558 176.300 0.054 0.000 1.064 28 M CA 1.705 57.022 55.300 0.030 0.000 1.093 28 M CB 0.212 32.826 32.600 0.023 0.000 1.401 28 M HN 0.028 nan 8.290 nan 0.000 0.440 29 D N 1.576 122.024 120.400 0.079 0.000 2.363 29 D HA 0.136 4.777 4.640 0.001 0.000 0.214 29 D C 0.565 176.910 176.300 0.074 0.000 1.093 29 D CA 0.299 54.336 54.000 0.062 0.000 0.837 29 D CB 0.268 41.098 40.800 0.050 0.000 0.948 29 D HN 0.544 nan 8.370 nan 0.000 0.507 30 S N -0.277 115.495 115.700 0.120 0.000 2.580 30 S HA -0.023 4.447 4.470 0.001 0.000 0.266 30 S C 1.360 176.003 174.600 0.071 0.000 1.354 30 S CA -0.314 57.962 58.200 0.125 0.000 1.008 30 S CB 2.005 65.349 63.200 0.240 0.000 0.898 30 S HN 0.091 nan 8.310 nan 0.000 0.555 31 Q N 1.040 120.866 119.800 0.043 0.000 2.061 31 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 31 Q C 1.562 177.538 176.000 -0.040 0.000 0.984 31 Q CA 1.969 57.773 55.803 0.002 0.000 0.846 31 Q CB -0.252 28.483 28.738 -0.006 0.000 0.902 31 Q HN 0.807 nan 8.270 nan 0.000 0.421 32 N N -0.356 118.307 118.700 -0.062 0.000 2.142 32 N HA -0.120 4.620 4.740 0.001 0.000 0.186 32 N C 1.628 177.014 175.510 -0.206 0.000 1.023 32 N CA 1.132 54.030 53.050 -0.254 0.000 0.852 32 N CB -0.181 38.066 38.487 -0.400 0.000 0.998 32 N HN 0.298 nan 8.380 nan 0.000 0.424 33 M N 0.710 120.333 119.600 0.038 0.000 2.175 33 M HA -0.059 4.421 4.480 0.001 0.000 0.264 33 M C 2.171 178.493 176.300 0.038 0.000 1.063 33 M CA 1.320 56.688 55.300 0.114 0.000 1.119 33 M CB -1.540 31.114 32.600 0.090 0.000 1.377 33 M HN 0.297 nan 8.290 nan 0.000 0.415 34 T N -1.410 113.153 114.554 0.014 0.000 2.777 34 T HA -0.188 4.162 4.350 0.001 0.000 0.266 34 T C 1.858 176.549 174.700 -0.014 0.000 1.040 34 T CA 1.601 63.704 62.100 0.004 0.000 1.141 34 T CB -0.339 68.532 68.868 0.005 0.000 0.868 34 T HN 0.394 nan 8.240 nan 0.000 0.444 35 K N 1.585 121.958 120.400 -0.044 0.000 2.097 35 K HA 0.171 4.491 4.320 0.001 0.000 0.205 35 K C 2.541 179.111 176.600 -0.049 0.000 1.050 35 K CA 1.049 57.302 56.287 -0.057 0.000 0.938 35 K CB -0.645 31.797 32.500 -0.096 0.000 0.718 35 K HN 0.391 nan 8.250 nan 0.000 0.442 36 A N 0.897 123.682 122.820 -0.058 0.000 1.969 36 A HA -0.004 4.316 4.320 0.001 0.000 0.218 36 A C 2.311 179.905 177.584 0.016 0.000 1.169 36 A CA 1.553 53.594 52.037 0.007 0.000 0.635 36 A CB -0.709 18.379 19.000 0.147 0.000 0.810 36 A HN 0.486 nan 8.150 nan 0.000 0.445 37 A N -0.514 122.311 122.820 0.010 0.000 1.898 37 A HA -0.176 4.144 4.320 0.001 0.000 0.216 37 A C 2.121 179.711 177.584 0.009 0.000 1.181 37 A CA 1.572 53.610 52.037 0.002 0.000 0.620 37 A CB -0.525 18.477 19.000 0.003 0.000 0.819 37 A HN 0.631 nan 8.150 nan 0.000 0.442 38 Q N -0.341 119.462 119.800 0.005 0.000 2.079 38 Q HA -0.159 4.181 4.340 0.001 0.000 0.200 38 Q C 1.885 177.897 176.000 0.020 0.000 0.974 38 Q CA 1.470 57.278 55.803 0.007 0.000 0.840 38 Q CB -0.234 28.504 28.738 -0.000 0.000 0.898 38 Q HN 0.614 nan 8.270 nan 0.000 0.430 39 N N 0.754 119.467 118.700 0.021 0.000 2.084 39 N HA -0.113 4.628 4.740 0.001 0.000 0.190 39 N C 1.782 177.337 175.510 0.075 0.000 1.030 39 N CA 0.985 54.058 53.050 0.038 0.000 0.849 39 N CB -0.300 38.205 38.487 0.029 0.000 1.012 39 N HN 0.163 nan 8.380 nan 0.000 0.423 40 L N 0.630 121.905 121.223 0.087 0.000 2.079 40 L HA -0.173 4.167 4.340 0.001 0.000 0.210 40 L C 2.075 179.073 176.870 0.213 0.000 1.081 40 L CA 0.966 55.912 54.840 0.176 0.000 0.752 40 L CB -0.420 41.716 42.059 0.128 0.000 0.896 40 L HN 0.176 nan 8.230 nan 0.000 0.433 41 N N -0.386 118.373 118.700 0.098 0.000 2.106 41 N HA -0.149 4.591 4.740 0.001 0.000 0.188 41 N C 1.982 177.525 175.510 0.055 0.000 1.029 41 N CA 1.679 54.751 53.050 0.036 0.000 0.848 41 N CB -0.082 38.404 38.487 -0.002 0.000 1.007 41 N HN 0.102 nan 8.380 nan 0.000 0.423 42 S N -0.504 115.227 115.700 0.053 0.000 2.370 42 S HA -0.082 4.389 4.470 0.001 0.000 0.226 42 S C 2.107 176.745 174.600 0.063 0.000 1.033 42 S CA 1.104 59.330 58.200 0.044 0.000 1.011 42 S CB -0.327 62.893 63.200 0.032 0.000 0.852 42 S HN 0.161 nan 8.310 nan 0.000 0.457 43 V N 2.584 122.556 119.914 0.098 0.000 2.307 43 V HA -0.220 3.900 4.120 0.001 0.000 0.245 43 V C 2.633 178.814 176.094 0.145 0.000 1.045 43 V CA 2.043 64.410 62.300 0.112 0.000 1.024 43 V CB -0.938 30.971 31.823 0.144 0.000 0.651 43 V HN 0.615 nan 8.190 nan 0.000 0.449 44 Q N 0.452 120.409 119.800 0.261 0.000 2.119 44 Q HA -0.127 4.214 4.340 0.001 0.000 0.201 44 Q C 1.870 177.999 176.000 0.214 0.000 0.972 44 Q CA 2.107 58.145 55.803 0.393 0.000 0.847 44 Q CB -0.687 28.335 28.738 0.473 0.000 0.903 44 Q HN 0.556 nan 8.270 nan 0.000 0.433 45 I N 0.991 121.629 120.570 0.113 0.000 2.252 45 I HA -0.228 3.942 4.170 0.001 0.000 0.245 45 I C 2.452 178.590 176.117 0.036 0.000 1.102 45 I CA 0.997 62.336 61.300 0.065 0.000 1.385 45 I CB -0.542 37.477 38.000 0.032 0.000 1.064 45 I HN 0.424 nan 8.210 nan 0.000 0.414 46 A N 0.633 123.463 122.820 0.018 0.000 1.902 46 A HA -0.210 4.110 4.320 0.001 0.000 0.217 46 A C 2.347 179.906 177.584 -0.042 0.000 1.181 46 A CA 1.453 53.480 52.037 -0.017 0.000 0.623 46 A CB -0.405 18.589 19.000 -0.010 0.000 0.818 46 A HN 0.263 nan 8.150 nan 0.000 0.443 47 M N 0.223 119.777 119.600 -0.076 0.000 2.086 47 M HA -0.119 4.361 4.480 0.001 0.000 0.261 47 M C 2.470 178.808 176.300 0.062 0.000 1.067 47 M CA 2.289 57.498 55.300 -0.151 0.000 1.116 47 M CB -1.908 30.138 32.600 -0.924 0.000 1.348 47 M HN 0.714 nan 8.290 nan 0.000 0.407 48 T N -1.697 112.921 114.554 0.107 0.000 2.821 48 T HA -0.157 4.194 4.350 0.001 0.000 0.267 48 T C 1.799 176.550 174.700 0.084 0.000 1.046 48 T CA 1.145 63.389 62.100 0.240 0.000 1.139 48 T CB -0.452 68.573 68.868 0.262 0.000 0.871 48 T HN 0.436 nan 8.240 nan 0.000 0.454 49 Q N 0.537 120.343 119.800 0.011 0.000 2.170 49 Q HA -0.053 4.288 4.340 0.001 0.000 0.203 49 Q C 2.429 178.349 176.000 -0.133 0.000 0.976 49 Q CA 1.734 57.510 55.803 -0.046 0.000 0.858 49 Q CB -0.287 28.423 28.738 -0.047 0.000 0.907 49 Q HN 0.580 nan 8.270 nan 0.000 0.433 50 T N -0.842 113.583 114.554 -0.215 0.000 2.894 50 T HA -0.046 4.304 4.350 0.001 0.000 0.258 50 T C 0.872 175.170 174.700 -0.671 0.000 1.043 50 T CA 0.946 62.749 62.100 -0.495 0.000 1.141 50 T CB -0.029 68.392 68.868 -0.745 0.000 0.873 50 T HN 0.327 nan 8.240 nan 0.000 0.449 51 Y N -0.101 120.098 120.300 -0.168 0.000 2.430 51 Y HA 0.407 4.958 4.550 0.001 0.000 0.248 51 Y C 2.325 177.979 175.900 -0.411 0.000 1.108 51 Y CA -0.558 57.326 58.100 -0.359 0.000 1.264 51 Y CB 0.223 38.285 38.460 -0.664 0.000 1.172 51 Y HN -0.092 nan 8.280 nan 0.000 0.520 52 R N 0.363 120.795 120.500 -0.114 0.000 2.237 52 R HA -0.113 4.227 4.340 0.001 0.000 0.219 52 R C 2.115 178.374 176.300 -0.069 0.000 1.080 52 R CA 1.337 57.399 56.100 -0.063 0.000 0.995 52 R CB -0.036 30.287 30.300 0.037 0.000 0.875 52 R HN 0.342 nan 8.270 nan 0.000 0.462 53 S N -0.712 114.936 115.700 -0.087 0.000 2.478 53 S HA 0.040 4.511 4.470 0.001 0.000 0.222 53 S C 1.740 176.297 174.600 -0.071 0.000 1.008 53 S CA 0.218 58.374 58.200 -0.073 0.000 0.928 53 S CB 0.104 63.254 63.200 -0.083 0.000 0.781 53 S HN 0.238 nan 8.310 nan 0.000 0.518 54 L N 0.350 121.523 121.223 -0.083 0.000 2.416 54 L HA 0.387 4.728 4.340 0.001 0.000 0.216 54 L C 2.229 179.056 176.870 -0.072 0.000 1.098 54 L CA 0.558 55.363 54.840 -0.058 0.000 0.840 54 L CB -0.559 41.496 42.059 -0.007 0.000 0.981 54 L HN 0.576 nan 8.230 nan 0.000 0.462 55 G N 0.054 108.786 108.800 -0.114 0.000 2.268 55 G HA2 -0.247 3.714 3.960 0.001 0.000 0.240 55 G HA3 -0.247 3.714 3.960 0.001 0.000 0.240 55 G C 0.218 175.029 174.900 -0.148 0.000 1.010 55 G CA -0.132 44.904 45.100 -0.107 0.000 0.618 55 G HN 0.370 nan 8.290 nan 0.000 0.516 56 N N -0.636 117.950 118.700 -0.190 0.000 2.229 56 N HA 0.584 5.324 4.740 0.001 0.000 0.298 56 N C -1.330 173.962 175.510 -0.364 0.000 1.114 56 N CA -0.461 52.474 53.050 -0.191 0.000 0.776 56 N CB 1.648 40.083 38.487 -0.087 0.000 1.501 56 N HN 0.113 nan 8.380 nan 0.000 0.474 57 Y N 0.609 120.807 120.300 -0.169 0.000 2.376 57 Y HA 0.360 4.911 4.550 0.001 0.000 0.325 57 Y C -1.772 173.888 175.900 -0.401 0.000 1.199 57 Y CA -1.749 56.097 58.100 -0.424 0.000 1.206 57 Y CB 0.622 38.944 38.460 -0.231 0.000 1.229 57 Y HN 0.332 nan 8.280 nan 0.000 0.480 58 P HA 0.087 nan 4.420 nan 0.000 0.267 58 P C -0.999 176.250 177.300 -0.084 0.000 1.205 58 P CA -0.126 62.831 63.100 -0.239 0.000 0.765 58 P CB 0.473 32.021 31.700 -0.253 0.000 0.828 59 A N 3.362 126.158 122.820 -0.040 0.000 2.511 59 A HA 0.430 4.751 4.320 0.001 0.000 0.242 59 A C 0.425 178.008 177.584 -0.000 0.000 1.069 59 A CA 0.411 52.450 52.037 0.004 0.000 0.763 59 A CB -0.503 18.503 19.000 0.011 0.000 1.001 59 A HN 0.589 nan 8.150 nan 0.000 0.498 60 T N -0.106 114.467 114.554 0.031 0.000 3.008 60 T HA 0.577 4.927 4.350 0.001 0.000 0.328 60 T C 0.532 175.282 174.700 0.083 0.000 1.020 60 T CA 0.028 62.126 62.100 -0.004 0.000 1.043 60 T CB 1.105 69.907 68.868 -0.110 0.000 1.010 60 T HN 1.080 nan 8.240 nan 0.000 0.466 61 A N 3.871 126.730 122.820 0.065 0.000 1.968 61 A HA 0.205 4.526 4.320 0.001 0.000 0.217 61 A C 0.994 178.674 177.584 0.160 0.000 1.169 61 A CA 1.108 53.208 52.037 0.105 0.000 0.638 61 A CB -0.564 18.475 19.000 0.064 0.000 0.812 61 A HN 0.940 nan 8.150 nan 0.000 0.446 62 N N -4.091 114.686 118.700 0.127 0.000 3.157 62 N HA 0.578 5.318 4.740 0.001 0.000 0.291 62 N C 0.462 176.037 175.510 0.109 0.000 1.515 62 N CA -0.046 53.117 53.050 0.187 0.000 0.807 62 N CB 0.574 39.126 38.487 0.109 0.000 1.672 62 N HN 0.007 nan 8.380 nan 0.000 0.592 63 A N -0.109 122.836 122.820 0.208 0.000 1.940 63 A HA -0.201 4.119 4.320 0.001 0.000 0.219 63 A C 1.634 179.191 177.584 -0.046 0.000 1.176 63 A CA 1.751 53.871 52.037 0.139 0.000 0.631 63 A CB -1.103 18.028 19.000 0.219 0.000 0.814 63 A HN 0.667 nan 8.150 nan 0.000 0.446 64 N N 0.327 119.021 118.700 -0.011 0.000 2.084 64 N HA -0.086 4.654 4.740 0.001 0.000 0.190 64 N C 1.873 177.339 175.510 -0.075 0.000 1.030 64 N CA 1.692 54.725 53.050 -0.028 0.000 0.849 64 N CB -0.584 37.902 38.487 -0.002 0.000 1.012 64 N HN 0.439 nan 8.380 nan 0.000 0.423 65 A N 0.509 123.272 122.820 -0.094 0.000 1.933 65 A HA 0.002 4.323 4.320 0.001 0.000 0.218 65 A C 2.277 179.740 177.584 -0.202 0.000 1.175 65 A CA 1.931 53.900 52.037 -0.114 0.000 0.628 65 A CB -0.833 18.114 19.000 -0.088 0.000 0.814 65 A HN 0.331 nan 8.150 nan 0.000 0.444 66 A N -0.303 122.276 122.820 -0.402 0.000 1.898 66 A HA -0.074 4.246 4.320 0.001 0.000 0.216 66 A C 2.423 179.851 177.584 -0.259 0.000 1.181 66 A CA 2.381 54.087 52.037 -0.552 0.000 0.620 66 A CB -1.259 16.959 19.000 -1.303 0.000 0.819 66 A HN 0.756 nan 8.150 nan 0.000 0.442 67 T N -2.780 111.676 114.554 -0.163 0.000 2.985 67 T HA -0.089 4.261 4.350 0.001 0.000 0.266 67 T C 1.824 176.495 174.700 -0.048 0.000 1.076 67 T CA 1.356 63.416 62.100 -0.066 0.000 1.135 67 T CB -0.267 68.586 68.868 -0.026 0.000 0.890 67 T HN 0.525 nan 8.240 nan 0.000 0.480 68 Q N 0.194 119.958 119.800 -0.061 0.000 2.119 68 Q HA 0.105 4.446 4.340 0.001 0.000 0.201 68 Q C 2.176 178.156 176.000 -0.033 0.000 0.972 68 Q CA 1.082 56.862 55.803 -0.038 0.000 0.847 68 Q CB -0.326 28.390 28.738 -0.037 0.000 0.903 68 Q HN 0.400 nan 8.270 nan 0.000 0.433 69 L N 0.449 121.639 121.223 -0.054 0.000 2.046 69 L HA -0.105 4.236 4.340 0.001 0.000 0.208 69 L C 2.062 178.925 176.870 -0.010 0.000 1.077 69 L CA 2.114 56.934 54.840 -0.033 0.000 0.747 69 L CB -0.926 41.097 42.059 -0.061 0.000 0.896 69 L HN 0.139 nan 8.230 nan 0.000 0.432 70 A N -0.292 122.518 122.820 -0.017 0.000 1.883 70 A HA -0.229 4.091 4.320 0.001 0.000 0.217 70 A C 2.081 179.671 177.584 0.010 0.000 1.186 70 A CA 1.923 53.965 52.037 0.007 0.000 0.624 70 A CB -0.839 18.169 19.000 0.014 0.000 0.822 70 A HN 0.618 nan 8.150 nan 0.000 0.444 71 N N 0.074 118.776 118.700 0.003 0.000 2.309 71 N HA -0.099 4.641 4.740 0.001 0.000 0.182 71 N C 1.756 177.270 175.510 0.006 0.000 1.018 71 N CA 1.258 54.311 53.050 0.005 0.000 0.876 71 N CB -0.606 37.882 38.487 0.002 0.000 0.972 71 N HN 0.513 nan 8.380 nan 0.000 0.434 72 G N 1.173 109.977 108.800 0.007 0.000 2.408 72 G HA2 -0.126 3.834 3.960 0.001 0.000 0.217 72 G HA3 -0.126 3.834 3.960 0.001 0.000 0.217 72 G C 1.668 176.577 174.900 0.014 0.000 1.150 72 G CA 0.165 45.272 45.100 0.011 0.000 0.776 72 G HN 0.220 nan 8.290 nan 0.000 0.542 73 L N 0.301 121.535 121.223 0.018 0.000 2.083 73 L HA -0.089 4.251 4.340 0.001 0.000 0.209 73 L C 2.934 179.808 176.870 0.007 0.000 1.083 73 L CA 0.439 55.288 54.840 0.015 0.000 0.752 73 L CB -0.420 41.651 42.059 0.020 0.000 0.899 73 L HN 0.101 nan 8.230 nan 0.000 0.433 74 V N -1.073 118.846 119.914 0.008 0.000 2.323 74 V HA -0.223 3.897 4.120 0.001 0.000 0.244 74 V C 2.529 178.624 176.094 0.002 0.000 1.041 74 V CA 1.923 64.226 62.300 0.006 0.000 1.025 74 V CB -0.313 31.514 31.823 0.007 0.000 0.656 74 V HN 0.361 nan 8.190 nan 0.000 0.451 75 S N 0.261 115.962 115.700 0.002 0.000 2.383 75 S HA -0.139 4.331 4.470 0.001 0.000 0.229 75 S C 1.671 176.270 174.600 -0.002 0.000 1.030 75 S CA 1.366 59.567 58.200 0.000 0.000 1.002 75 S CB -0.326 62.875 63.200 0.002 0.000 0.829 75 S HN 0.364 nan 8.310 nan 0.000 0.467 76 L N 0.741 121.962 121.223 -0.003 0.000 2.599 76 L HA 0.255 4.595 4.340 0.001 0.000 0.230 76 L C 1.628 178.490 176.870 -0.014 0.000 1.141 76 L CA 0.710 55.545 54.840 -0.009 0.000 0.877 76 L CB -0.737 41.315 42.059 -0.012 0.000 1.009 76 L HN 0.443 nan 8.230 nan 0.000 0.447 77 G N -0.798 107.996 108.800 -0.010 0.000 2.143 77 G HA2 -0.351 3.610 3.960 0.001 0.000 0.248 77 G HA3 -0.351 3.610 3.960 0.001 0.000 0.248 77 G C 1.246 176.138 174.900 -0.014 0.000 0.991 77 G CA 0.576 45.670 45.100 -0.011 0.000 0.689 77 G HN 0.403 nan 8.290 nan 0.000 0.522 78 K N -0.659 119.732 120.400 -0.015 0.000 2.365 78 K HA 0.379 4.700 4.320 0.001 0.000 0.197 78 K C 0.986 177.580 176.600 -0.009 0.000 1.042 78 K CA 1.246 57.521 56.287 -0.020 0.000 0.987 78 K CB 0.480 32.962 32.500 -0.029 0.000 0.779 78 K HN 1.033 nan 8.250 nan 0.000 0.484 79 V N -2.623 117.290 119.914 -0.002 0.000 3.204 79 V HA 0.342 4.462 4.120 0.001 0.000 0.298 79 V C -0.294 175.802 176.094 0.004 0.000 1.328 79 V CA -1.330 60.972 62.300 0.005 0.000 1.035 79 V CB 1.702 33.534 31.823 0.015 0.000 1.095 79 V HN 0.102 nan 8.190 nan 0.000 0.442 80 S N 2.114 117.817 115.700 0.005 0.000 2.608 80 S HA 0.658 5.128 4.470 0.001 0.000 0.261 80 S C 1.475 176.079 174.600 0.006 0.000 1.314 80 S CA 0.210 58.411 58.200 0.003 0.000 0.992 80 S CB 1.291 64.492 63.200 0.001 0.000 0.935 80 S HN 2.235 nan 8.310 nan 0.000 0.564 81 A N 0.771 123.594 122.820 0.004 0.000 1.902 81 A HA -0.094 4.226 4.320 0.001 0.000 0.217 81 A C 1.822 179.409 177.584 0.005 0.000 1.181 81 A CA 2.017 54.057 52.037 0.005 0.000 0.623 81 A CB -1.447 17.555 19.000 0.003 0.000 0.818 81 A HN 0.953 nan 8.150 nan 0.000 0.443 82 D N -0.509 119.892 120.400 0.001 0.000 2.144 82 D HA -0.116 4.524 4.640 0.001 0.000 0.199 82 D C 1.886 178.187 176.300 0.000 0.000 0.984 82 D CA 1.350 55.349 54.000 -0.003 0.000 0.834 82 D CB -0.155 40.640 40.800 -0.007 0.000 0.955 82 D HN 0.630 nan 8.370 nan 0.000 0.465 83 E N -0.626 119.577 120.200 0.006 0.000 2.338 83 E HA -0.038 4.312 4.350 0.001 0.000 0.197 83 E C 1.607 178.223 176.600 0.027 0.000 1.007 83 E CA 0.695 57.104 56.400 0.014 0.000 0.849 83 E CB 0.064 29.774 29.700 0.016 0.000 0.774 83 E HN 0.272 nan 8.360 nan 0.000 0.506 84 A N 0.869 123.705 122.820 0.026 0.000 2.238 84 A HA 0.030 4.350 4.320 0.001 0.000 0.210 84 A C 0.704 178.312 177.584 0.040 0.000 1.179 84 A CA 0.010 52.069 52.037 0.037 0.000 0.827 84 A CB 0.227 19.245 19.000 0.029 0.000 0.856 84 A HN -0.073 nan 8.150 nan 0.000 0.488 85 K N 1.425 121.841 120.400 0.026 0.000 2.237 85 K HA 0.098 4.418 4.320 0.001 0.000 0.270 85 K C -0.657 175.961 176.600 0.030 0.000 1.015 85 K CA -0.499 55.803 56.287 0.024 0.000 0.949 85 K CB 0.603 33.106 32.500 0.004 0.000 0.976 85 K HN 0.273 nan 8.250 nan 0.000 0.472 86 N N 3.063 121.795 118.700 0.053 0.000 2.422 86 N HA 0.117 4.858 4.740 0.001 0.000 0.264 86 N C -2.225 173.284 175.510 -0.002 0.000 1.063 86 N CA -1.993 51.112 53.050 0.092 0.000 0.959 86 N CB 1.318 39.902 38.487 0.162 0.000 1.087 86 N HN 0.156 nan 8.380 nan 0.000 0.483 87 P HA 0.128 nan 4.420 nan 0.000 0.240 87 P C 0.378 177.454 177.300 -0.374 0.000 1.190 87 P CA 0.669 63.556 63.100 -0.355 0.000 0.781 87 P CB 0.070 31.444 31.700 -0.543 0.000 0.931 88 F N -0.799 119.187 119.950 0.061 0.000 2.512 88 F HA 0.021 4.549 4.527 0.001 0.000 0.296 88 F C 2.012 177.847 175.800 0.059 0.000 1.110 88 F CA 1.335 59.375 58.000 0.067 0.000 1.446 88 F CB -1.069 37.979 39.000 0.081 0.000 1.092 88 F HN -0.018 nan 8.300 nan 0.000 0.554 89 T N -4.962 109.703 114.554 0.185 0.000 2.955 89 T HA 0.445 4.795 4.350 0.001 0.000 0.251 89 T C 1.783 176.528 174.700 0.075 0.000 1.002 89 T CA 0.543 62.721 62.100 0.130 0.000 0.970 89 T CB 0.490 69.437 68.868 0.133 0.000 1.091 89 T HN 0.319 nan 8.240 nan 0.000 0.495 90 G N 1.719 110.550 108.800 0.050 0.000 2.179 90 G HA2 -0.231 3.729 3.960 0.001 0.000 0.260 90 G HA3 -0.231 3.729 3.960 0.001 0.000 0.260 90 G C 0.285 175.204 174.900 0.032 0.000 0.977 90 G CA 0.625 45.741 45.100 0.027 0.000 0.641 90 G HN 1.195 nan 8.290 nan 0.000 0.533 91 T N -1.733 112.851 114.554 0.049 0.000 2.938 91 T HA 0.844 5.195 4.350 0.001 0.000 0.285 91 T C 0.530 175.262 174.700 0.053 0.000 1.028 91 T CA 0.243 62.371 62.100 0.047 0.000 1.005 91 T CB 1.972 70.872 68.868 0.052 0.000 1.157 91 T HN 1.691 nan 8.240 nan 0.000 0.550 92 A N 1.519 124.367 122.820 0.046 0.000 2.462 92 A HA 0.519 4.839 4.320 0.001 0.000 0.243 92 A C 0.573 178.199 177.584 0.070 0.000 1.076 92 A CA -0.497 51.569 52.037 0.048 0.000 0.773 92 A CB -0.544 18.475 19.000 0.031 0.000 1.010 92 A HN 0.856 nan 8.150 nan 0.000 0.493 93 M N 1.729 121.379 119.600 0.082 0.000 2.226 93 M HA 0.349 4.829 4.480 0.001 0.000 0.324 93 M C 0.964 177.317 176.300 0.089 0.000 1.112 93 M CA 0.362 55.730 55.300 0.113 0.000 1.176 93 M CB 0.667 33.346 32.600 0.132 0.000 1.430 93 M HN 0.785 nan 8.290 nan 0.000 0.462 94 G N 1.633 110.499 108.800 0.109 0.000 2.412 94 G HA2 0.702 4.662 3.960 0.001 0.000 0.318 94 G HA3 0.702 4.662 3.960 0.001 0.000 0.318 94 G C -0.890 174.041 174.900 0.052 0.000 1.146 94 G CA -0.698 44.422 45.100 0.035 0.000 0.882 94 G HN 0.689 nan 8.290 nan 0.000 0.501 95 I N 0.808 121.339 120.570 -0.065 0.000 2.439 95 I HA 0.298 4.468 4.170 0.001 0.000 0.283 95 I C -1.128 174.939 176.117 -0.083 0.000 1.023 95 I CA -0.375 60.944 61.300 0.033 0.000 1.100 95 I CB 1.654 39.680 38.000 0.043 0.000 1.238 95 I HN 0.217 nan 8.210 nan 0.000 0.445 96 F N 3.419 123.390 119.950 0.035 0.000 2.443 96 F HA 0.411 4.938 4.527 0.000 0.000 0.335 96 F C 0.733 176.596 175.800 0.105 0.000 1.104 96 F CA -0.300 57.711 58.000 0.017 0.000 1.013 96 F CB 1.938 40.880 39.000 -0.097 0.000 1.136 96 F HN 0.286 nan 8.300 nan 0.000 0.470 97 S N 4.390 120.266 115.700 0.292 0.000 2.480 97 S HA 0.690 5.161 4.470 0.001 0.000 0.286 97 S C -0.765 174.048 174.600 0.355 0.000 1.180 97 S CA -0.522 57.834 58.200 0.261 0.000 1.075 97 S CB 0.411 63.696 63.200 0.141 0.000 0.996 97 S HN 0.514 nan 8.310 nan 0.000 0.487 98 F N 1.686 121.624 119.950 -0.020 0.000 2.692 98 F HA 0.801 5.328 4.527 0.001 0.000 0.320 98 F C -3.000 172.769 175.800 -0.051 0.000 1.123 98 F CA -2.907 55.069 58.000 -0.039 0.000 0.961 98 F CB 0.900 39.842 39.000 -0.097 0.000 1.383 98 F HN 0.277 nan 8.300 nan 0.000 0.483 99 P HA 0.184 nan 4.420 nan 0.000 0.274 99 P C -1.519 175.584 177.300 -0.329 0.000 1.237 99 P CA -0.275 62.726 63.100 -0.165 0.000 0.793 99 P CB 1.621 33.312 31.700 -0.015 0.000 0.977 100 R N 2.237 122.618 120.500 -0.199 0.000 2.502 100 R HA 0.228 4.568 4.340 0.001 0.000 0.298 100 R C -0.300 175.982 176.300 -0.029 0.000 1.018 100 R CA -0.422 55.606 56.100 -0.120 0.000 0.899 100 R CB 0.054 30.265 30.300 -0.148 0.000 1.181 100 R HN 0.414 nan 8.270 nan 0.000 0.444 101 N N 2.297 121.003 118.700 0.009 0.000 2.754 101 N HA -0.215 4.525 4.740 0.001 0.000 0.248 101 N C -0.724 174.791 175.510 0.009 0.000 1.093 101 N CA 1.590 54.651 53.050 0.018 0.000 0.699 101 N CB -1.051 37.451 38.487 0.024 0.000 1.016 101 N HN 0.816 nan 8.380 nan 0.000 0.552 102 S N -3.981 111.722 115.700 0.006 0.000 2.691 102 S HA -0.232 4.239 4.470 0.001 0.000 0.262 102 S C 0.229 174.830 174.600 0.002 0.000 1.284 102 S CA 1.258 59.464 58.200 0.009 0.000 1.372 102 S CB -1.432 61.777 63.200 0.014 0.000 1.693 102 S HN 1.202 nan 8.310 nan 0.000 0.647 103 A N 1.022 123.836 122.820 -0.011 0.000 2.309 103 A HA 0.760 5.081 4.320 0.001 0.000 0.290 103 A C 0.510 178.081 177.584 -0.023 0.000 1.206 103 A CA 0.415 52.444 52.037 -0.013 0.000 0.850 103 A CB 0.447 19.438 19.000 -0.016 0.000 1.118 103 A HN 1.268 nan 8.150 nan 0.000 0.523 104 A N 3.515 126.332 122.820 -0.006 0.000 2.498 104 A HA 0.400 4.720 4.320 0.001 0.000 0.239 104 A C 0.804 178.387 177.584 -0.001 0.000 1.068 104 A CA -0.028 52.011 52.037 0.003 0.000 0.766 104 A CB -0.291 18.720 19.000 0.019 0.000 1.003 104 A HN 1.221 nan 8.150 nan 0.000 0.497 105 N N 0.343 119.049 118.700 0.010 0.000 2.727 105 N HA -0.129 4.611 4.740 0.001 0.000 0.249 105 N C 0.103 175.654 175.510 0.068 0.000 1.048 105 N CA 1.208 54.283 53.050 0.041 0.000 0.714 105 N CB -0.440 38.075 38.487 0.047 0.000 0.959 105 N HN 0.695 nan 8.380 nan 0.000 0.544 106 K N -0.943 119.440 120.400 -0.028 0.000 2.358 106 K HA 0.379 4.699 4.320 0.001 0.000 0.197 106 K C 0.779 177.335 176.600 -0.073 0.000 1.025 106 K CA 0.351 56.636 56.287 -0.004 0.000 1.104 106 K CB 0.907 33.361 32.500 -0.076 0.000 0.855 106 K HN 0.457 nan 8.250 nan 0.000 0.531 107 A N 0.736 123.371 122.820 -0.309 0.000 2.602 107 A HA 0.758 5.079 4.320 0.001 0.000 0.290 107 A C -1.426 175.818 177.584 -0.567 0.000 1.114 107 A CA -0.852 50.729 52.037 -0.761 0.000 0.683 107 A CB 0.978 19.131 19.000 -1.412 0.000 1.281 107 A HN 0.120 nan 8.150 nan 0.000 0.416 108 F N -1.962 117.635 119.950 -0.589 0.000 2.626 108 F HA 0.926 5.454 4.527 0.001 0.000 0.311 108 F C -0.375 175.518 175.800 0.155 0.000 1.088 108 F CA -0.787 57.109 58.000 -0.173 0.000 0.949 108 F CB 1.644 40.347 39.000 -0.494 0.000 1.322 108 F HN 1.114 nan 8.300 nan 0.000 0.461 109 A N 2.818 125.753 122.820 0.192 0.000 2.398 109 A HA 0.771 5.092 4.320 0.001 0.000 0.301 109 A C -1.370 176.303 177.584 0.148 0.000 1.041 109 A CA -0.745 51.290 52.037 -0.003 0.000 0.711 109 A CB 1.071 19.858 19.000 -0.355 0.000 1.240 109 A HN 0.802 nan 8.150 nan 0.000 0.420 110 I N 2.578 123.238 120.570 0.150 0.000 2.315 110 I HA 0.328 4.499 4.170 0.001 0.000 0.291 110 I C 0.558 176.758 176.117 0.137 0.000 1.006 110 I CA -0.220 61.198 61.300 0.198 0.000 1.265 110 I CB 1.791 39.936 38.000 0.242 0.000 1.387 110 I HN 0.714 nan 8.210 nan 0.000 0.475 111 T N 3.456 118.106 114.554 0.161 0.000 2.767 111 T HA 0.579 4.929 4.350 0.001 0.000 0.284 111 T C -0.377 174.456 174.700 0.221 0.000 0.973 111 T CA -0.714 61.484 62.100 0.163 0.000 0.996 111 T CB 1.430 70.438 68.868 0.235 0.000 0.927 111 T HN 0.219 nan 8.240 nan 0.000 0.456 112 V N 3.584 123.644 119.914 0.244 0.000 2.304 112 V HA 0.690 4.810 4.120 0.001 0.000 0.278 112 V C 0.882 177.104 176.094 0.213 0.000 1.018 112 V CA -0.565 61.892 62.300 0.262 0.000 0.814 112 V CB 0.805 32.834 31.823 0.343 0.000 1.021 112 V HN 1.207 nan 8.190 nan 0.000 0.440 113 G N 2.201 111.119 108.800 0.196 0.000 2.753 113 G HA2 0.588 4.548 3.960 0.001 0.000 0.285 113 G HA3 0.588 4.548 3.960 0.001 0.000 0.285 113 G C 0.832 175.809 174.900 0.128 0.000 1.344 113 G CA -0.217 44.972 45.100 0.148 0.000 1.050 113 G HN 1.562 nan 8.290 nan 0.000 0.532 114 G N -1.724 107.128 108.800 0.087 0.000 2.179 114 G HA2 -0.223 3.737 3.960 0.001 0.000 0.257 114 G HA3 -0.223 3.737 3.960 0.001 0.000 0.257 114 G C 0.242 175.182 174.900 0.067 0.000 1.010 114 G CA 0.534 45.682 45.100 0.080 0.000 0.736 114 G HN 0.612 nan 8.290 nan 0.000 0.513 115 L N 1.545 122.795 121.223 0.045 0.000 2.326 115 L HA 0.515 4.855 4.340 0.001 0.000 0.278 115 L C 1.510 178.454 176.870 0.123 0.000 1.092 115 L CA -0.295 54.534 54.840 -0.019 0.000 0.810 115 L CB 1.046 43.056 42.059 -0.081 0.000 1.153 115 L HN 0.367 nan 8.230 nan 0.000 0.439 116 T N -1.418 113.178 114.554 0.071 0.000 2.754 116 T HA 0.035 4.385 4.350 0.001 0.000 0.286 116 T C 0.786 175.580 174.700 0.157 0.000 0.997 116 T CA -0.405 61.782 62.100 0.145 0.000 0.982 116 T CB 1.166 70.087 68.868 0.089 0.000 1.027 116 T HN 0.703 nan 8.240 nan 0.000 0.529 117 Q N 0.238 120.147 119.800 0.183 0.000 2.084 117 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 117 Q C 2.419 178.351 176.000 -0.114 0.000 0.978 117 Q CA 1.590 57.351 55.803 -0.069 0.000 0.844 117 Q CB -0.741 28.011 28.738 0.023 0.000 0.898 117 Q HN 0.900 nan 8.270 nan 0.000 0.426 118 A N 0.468 123.288 122.820 0.000 0.000 1.902 118 A HA -0.237 4.083 4.320 0.001 0.000 0.217 118 A C 1.913 179.539 177.584 0.069 0.000 1.181 118 A CA 1.612 53.682 52.037 0.055 0.000 0.623 118 A CB -0.502 18.562 19.000 0.107 0.000 0.818 118 A HN 0.524 nan 8.150 nan 0.000 0.443 119 Q N -1.349 118.472 119.800 0.036 0.000 2.119 119 Q HA -0.156 4.184 4.340 0.001 0.000 0.201 119 Q C 2.306 178.156 176.000 -0.249 0.000 0.972 119 Q CA 1.328 57.043 55.803 -0.147 0.000 0.847 119 Q CB -0.517 28.031 28.738 -0.316 0.000 0.903 119 Q HN 0.788 nan 8.270 nan 0.000 0.433 120 c N 1.323 119.795 118.600 -0.214 0.000 2.432 120 c HA -0.137 4.434 4.570 0.001 0.000 0.277 120 c C 2.361 176.335 174.090 -0.193 0.000 1.249 120 c CA 0.944 57.132 56.329 -0.234 0.000 1.725 120 c CB -0.514 41.746 42.510 -0.417 0.000 2.028 120 c HN 0.409 nan 8.230 nan 0.000 0.477 121 K N -0.221 120.064 120.400 -0.191 0.000 2.026 121 K HA -0.130 4.190 4.320 0.001 0.000 0.208 121 K C 2.048 178.596 176.600 -0.086 0.000 1.048 121 K CA 2.108 58.318 56.287 -0.129 0.000 0.929 121 K CB -0.550 31.890 32.500 -0.099 0.000 0.713 121 K HN 0.528 nan 8.250 nan 0.000 0.439 122 T N 1.962 116.449 114.554 -0.111 0.000 2.777 122 T HA -0.122 4.229 4.350 0.001 0.000 0.266 122 T C 1.772 176.410 174.700 -0.103 0.000 1.040 122 T CA 0.970 62.986 62.100 -0.140 0.000 1.141 122 T CB -0.194 68.454 68.868 -0.368 0.000 0.868 122 T HN 0.069 nan 8.240 nan 0.000 0.444 123 L N 1.326 122.490 121.223 -0.099 0.000 2.027 123 L HA -0.008 4.332 4.340 0.001 0.000 0.206 123 L C 2.462 179.399 176.870 0.110 0.000 1.074 123 L CA 1.474 56.319 54.840 0.007 0.000 0.745 123 L CB -0.778 41.297 42.059 0.026 0.000 0.898 123 L HN 0.058 nan 8.230 nan 0.000 0.433 124 V N -0.177 119.817 119.914 0.133 0.000 2.332 124 V HA -0.319 3.802 4.120 0.001 0.000 0.248 124 V C 2.590 178.765 176.094 0.134 0.000 1.055 124 V CA 2.260 64.678 62.300 0.196 0.000 1.038 124 V CB -1.347 30.498 31.823 0.036 0.000 0.651 124 V HN 0.777 nan 8.190 nan 0.000 0.450 125 T N -3.430 111.158 114.554 0.056 0.000 3.085 125 T HA -0.067 4.284 4.350 0.001 0.000 0.263 125 T C 1.822 176.549 174.700 0.044 0.000 1.127 125 T CA 1.241 63.368 62.100 0.044 0.000 1.103 125 T CB 0.032 68.911 68.868 0.018 0.000 0.921 125 T HN 0.416 nan 8.240 nan 0.000 0.510 126 S N 0.837 116.560 115.700 0.039 0.000 2.470 126 S HA 0.106 4.577 4.470 0.001 0.000 0.222 126 S C 1.740 176.360 174.600 0.033 0.000 1.024 126 S CA 0.483 58.699 58.200 0.026 0.000 0.931 126 S CB -0.037 63.167 63.200 0.007 0.000 0.791 126 S HN 0.620 nan 8.310 nan 0.000 0.513 127 V N -1.738 118.203 119.914 0.046 0.000 3.502 127 V HA 0.552 4.672 4.120 0.001 0.000 0.288 127 V C 2.024 178.221 176.094 0.172 0.000 1.461 127 V CA 0.604 62.929 62.300 0.042 0.000 1.029 127 V CB -0.531 31.235 31.823 -0.094 0.000 0.843 127 V HN 0.284 nan 8.190 nan 0.000 0.438 128 G N 2.432 111.369 108.800 0.229 0.000 2.469 128 G HA2 -0.329 3.631 3.960 0.001 0.000 0.220 128 G HA3 -0.329 3.631 3.960 0.001 0.000 0.220 128 G C 1.218 176.267 174.900 0.248 0.000 1.136 128 G CA 1.414 46.705 45.100 0.318 0.000 0.759 128 G HN 0.763 nan 8.290 nan 0.000 0.562 129 D N 0.429 120.913 120.400 0.140 0.000 2.309 129 D HA -0.108 4.532 4.640 0.001 0.000 0.212 129 D C 2.151 178.480 176.300 0.050 0.000 0.968 129 D CA 0.580 54.632 54.000 0.086 0.000 0.882 129 D CB -0.359 40.470 40.800 0.049 0.000 0.918 129 D HN 0.415 nan 8.370 nan 0.000 0.503 130 M N -0.831 118.773 119.600 0.006 0.000 2.618 130 M HA 0.147 4.627 4.480 0.001 0.000 0.240 130 M C -0.303 175.710 176.300 -0.479 0.000 1.123 130 M CA 0.415 55.565 55.300 -0.250 0.000 1.060 130 M CB 0.157 32.523 32.600 -0.391 0.000 1.535 130 M HN -0.160 nan 8.290 nan 0.000 0.507 131 F N -0.054 119.975 119.950 0.132 0.000 2.529 131 F HA 0.347 4.874 4.527 0.001 0.000 0.320 131 F C -1.817 174.085 175.800 0.172 0.000 1.118 131 F CA -2.027 56.085 58.000 0.186 0.000 0.915 131 F CB 1.245 40.423 39.000 0.296 0.000 1.161 131 F HN -0.198 nan 8.300 nan 0.000 0.445 132 P HA -0.079 nan 4.420 nan 0.000 0.231 132 P C -0.123 177.289 177.300 0.187 0.000 1.168 132 P CA 1.015 64.253 63.100 0.229 0.000 0.779 132 P CB 0.502 32.336 31.700 0.223 0.000 0.844 133 F N 0.945 120.976 119.950 0.135 0.000 2.507 133 F HA 0.573 5.101 4.527 0.001 0.000 0.325 133 F C -0.845 174.957 175.800 0.004 0.000 1.116 133 F CA -1.189 56.819 58.000 0.013 0.000 0.930 133 F CB 1.267 40.330 39.000 0.104 0.000 1.146 133 F HN -0.351 nan 8.300 nan 0.000 0.447 134 I N 5.721 125.907 120.570 -0.638 0.000 2.534 134 I HA 0.295 4.466 4.170 0.001 0.000 0.288 134 I C -1.315 174.337 176.117 -0.775 0.000 1.077 134 I CA -0.782 60.161 61.300 -0.595 0.000 1.051 134 I CB 2.045 39.831 38.000 -0.357 0.000 1.234 134 I HN 0.510 nan 8.210 nan 0.000 0.425 135 N N 5.920 124.244 118.700 -0.627 0.000 2.448 135 N HA 0.404 5.144 4.740 0.001 0.000 0.279 135 N C -1.512 173.907 175.510 -0.151 0.000 1.025 135 N CA -0.303 52.523 53.050 -0.374 0.000 0.898 135 N CB 2.336 40.692 38.487 -0.219 0.000 1.303 135 N HN 0.246 nan 8.380 nan 0.000 0.495 136 V N 3.735 123.566 119.914 -0.139 0.000 2.370 136 V HA 0.428 4.548 4.120 0.001 0.000 0.279 136 V C 0.375 176.454 176.094 -0.026 0.000 1.029 136 V CA -0.544 61.709 62.300 -0.078 0.000 0.870 136 V CB 1.079 32.824 31.823 -0.131 0.000 0.984 136 V HN 0.539 nan 8.190 nan 0.000 0.451 137 K N 3.342 123.716 120.400 -0.043 0.000 2.385 137 K HA 0.550 4.870 4.320 0.001 0.000 0.248 137 K C -0.669 175.839 176.600 -0.153 0.000 0.955 137 K CA -0.762 55.396 56.287 -0.215 0.000 0.816 137 K CB 2.208 34.269 32.500 -0.732 0.000 1.250 137 K HN 0.678 nan 8.250 nan 0.000 0.434 138 E N 1.232 121.301 120.200 -0.219 0.000 2.001 138 E HA 0.362 4.712 4.350 0.001 0.000 0.279 138 E C -0.277 176.137 176.600 -0.310 0.000 1.045 138 E CA 0.039 56.244 56.400 -0.325 0.000 0.833 138 E CB 1.121 30.637 29.700 -0.306 0.000 1.077 138 E HN 0.862 nan 8.360 nan 0.000 0.397 139 G N 2.006 110.629 108.800 -0.295 0.000 2.603 139 G HA2 0.051 4.011 3.960 0.001 0.000 0.686 139 G HA3 0.051 4.011 3.960 0.001 0.000 0.686 139 G C -0.479 174.275 174.900 -0.243 0.000 1.286 139 G CA -0.697 44.266 45.100 -0.228 0.000 0.871 139 G HN 0.659 nan 8.290 nan 0.000 0.568 140 A N -0.502 122.225 122.820 -0.155 0.000 2.287 140 A HA 0.774 5.094 4.320 0.001 0.000 0.273 140 A C -0.125 177.339 177.584 -0.200 0.000 1.091 140 A CA -0.243 51.741 52.037 -0.089 0.000 0.817 140 A CB 0.317 19.347 19.000 0.051 0.000 1.069 140 A HN 1.229 nan 8.150 nan 0.000 0.492 141 F N 0.711 120.611 119.950 -0.084 0.000 2.444 141 F HA 0.419 4.947 4.527 0.001 0.000 0.360 141 F C 1.251 176.973 175.800 -0.130 0.000 1.106 141 F CA 0.647 58.507 58.000 -0.234 0.000 1.170 141 F CB 1.239 39.915 39.000 -0.539 0.000 1.113 141 F HN 0.630 nan 8.300 nan 0.000 0.521 142 A N 3.000 125.837 122.820 0.027 0.000 2.063 142 A HA 0.673 4.993 4.320 0.001 0.000 0.211 142 A C 0.840 178.501 177.584 0.128 0.000 1.177 142 A CA 0.746 52.844 52.037 0.101 0.000 0.759 142 A CB 0.011 19.035 19.000 0.040 0.000 0.857 142 A HN 0.683 nan 8.150 nan 0.000 0.468 143 A N -1.513 121.328 122.820 0.035 0.000 2.539 143 A HA 0.558 4.879 4.320 0.001 0.000 0.296 143 A C 0.862 178.425 177.584 -0.036 0.000 1.073 143 A CA -0.060 52.014 52.037 0.061 0.000 0.700 143 A CB 0.562 19.592 19.000 0.050 0.000 1.296 143 A HN 0.330 nan 8.150 nan 0.000 0.405 144 V N 1.329 121.273 119.914 0.050 0.000 2.380 144 V HA -0.322 3.799 4.120 0.001 0.000 0.251 144 V C 2.935 179.029 176.094 -0.001 0.000 1.063 144 V CA 2.978 65.293 62.300 0.025 0.000 1.055 144 V CB -1.276 30.628 31.823 0.134 0.000 0.657 144 V HN 1.093 nan 8.190 nan 0.000 0.455 145 A N -0.089 122.747 122.820 0.028 0.000 2.024 145 A HA -0.269 4.051 4.320 0.001 0.000 0.220 145 A C 1.889 179.488 177.584 0.026 0.000 1.164 145 A CA 2.010 54.068 52.037 0.035 0.000 0.643 145 A CB -0.591 18.428 19.000 0.032 0.000 0.806 145 A HN 0.567 nan 8.150 nan 0.000 0.451 146 D N -0.203 120.202 120.400 0.009 0.000 2.264 146 D HA -0.062 4.579 4.640 0.001 0.000 0.208 146 D C 1.677 178.071 176.300 0.157 0.000 0.966 146 D CA 0.763 54.798 54.000 0.058 0.000 0.864 146 D CB -0.191 40.644 40.800 0.058 0.000 0.933 146 D HN 0.511 nan 8.370 nan 0.000 0.499 147 L N -0.573 120.642 121.223 -0.014 0.000 2.270 147 L HA 0.178 4.518 4.340 0.001 0.000 0.210 147 L C 1.567 178.458 176.870 0.035 0.000 1.104 147 L CA 0.466 55.188 54.840 -0.196 0.000 0.804 147 L CB -0.348 41.230 42.059 -0.801 0.000 0.937 147 L HN 0.128 nan 8.230 nan 0.000 0.450 148 G N 0.090 108.961 108.800 0.118 0.000 2.499 148 G HA2 -0.250 3.711 3.960 0.001 0.000 0.232 148 G HA3 -0.250 3.711 3.960 0.001 0.000 0.232 148 G C -0.953 174.133 174.900 0.309 0.000 1.251 148 G CA -0.142 45.084 45.100 0.210 0.000 0.917 148 G HN 0.195 nan 8.290 nan 0.000 0.580 149 D N -0.662 119.916 120.400 0.296 0.000 2.629 149 D HA 0.511 5.151 4.640 0.001 0.000 0.250 149 D C 0.975 177.367 176.300 0.153 0.000 1.126 149 D CA -0.473 53.644 54.000 0.196 0.000 0.852 149 D CB 1.574 42.438 40.800 0.106 0.000 1.335 149 D HN 0.244 nan 8.370 nan 0.000 0.518 150 F N 3.558 123.312 119.950 -0.326 0.000 2.154 150 F HA -0.157 4.371 4.527 0.001 0.000 0.301 150 F C 1.914 177.673 175.800 -0.069 0.000 1.087 150 F CA 1.820 59.555 58.000 -0.441 0.000 1.274 150 F CB 0.419 38.956 39.000 -0.771 0.000 1.009 150 F HN 0.521 nan 8.300 nan 0.000 0.485 151 E N -1.455 118.764 120.200 0.032 0.000 2.413 151 E HA -0.034 4.316 4.350 0.001 0.000 0.203 151 E C 1.683 178.292 176.600 0.014 0.000 0.957 151 E CA 0.889 57.292 56.400 0.006 0.000 0.950 151 E CB 0.083 29.834 29.700 0.086 0.000 0.957 151 E HN 0.421 nan 8.360 nan 0.000 0.497 152 T N -2.215 112.364 114.554 0.042 0.000 3.040 152 T HA 0.234 4.585 4.350 0.001 0.000 0.250 152 T C 0.722 175.457 174.700 0.058 0.000 1.058 152 T CA -0.375 61.750 62.100 0.043 0.000 0.988 152 T CB 0.471 69.363 68.868 0.040 0.000 0.993 152 T HN -0.168 nan 8.240 nan 0.000 0.519 153 S N 2.231 117.992 115.700 0.101 0.000 2.430 153 S HA 0.424 4.894 4.470 0.001 0.000 0.282 153 S C 0.073 174.708 174.600 0.060 0.000 1.186 153 S CA -0.583 57.685 58.200 0.114 0.000 1.060 153 S CB 0.667 64.006 63.200 0.231 0.000 0.966 153 S HN 0.331 nan 8.310 nan 0.000 0.501 154 V N 4.018 123.945 119.914 0.022 0.000 2.488 154 V HA 0.356 4.476 4.120 0.001 0.000 0.277 154 V C 0.750 176.821 176.094 -0.039 0.000 1.046 154 V CA -0.662 61.633 62.300 -0.009 0.000 0.986 154 V CB 0.531 32.349 31.823 -0.007 0.000 0.989 154 V HN 0.937 nan 8.190 nan 0.000 0.475 155 A N 3.900 126.679 122.820 -0.068 0.000 2.371 155 A HA 0.501 4.822 4.320 0.001 0.000 0.257 155 A C 0.148 177.672 177.584 -0.099 0.000 1.089 155 A CA -0.149 51.821 52.037 -0.113 0.000 0.794 155 A CB 0.287 19.201 19.000 -0.144 0.000 1.029 155 A HN 0.817 nan 8.150 nan 0.000 0.488 156 D N 1.503 121.827 120.400 -0.128 0.000 2.517 156 D HA 0.421 5.062 4.640 0.001 0.000 0.263 156 D C 0.795 176.974 176.300 -0.201 0.000 1.233 156 D CA 0.275 54.202 54.000 -0.121 0.000 0.849 156 D CB 0.700 41.454 40.800 -0.077 0.000 1.261 156 D HN 0.477 nan 8.370 nan 0.000 0.516 157 A N 1.726 124.340 122.820 -0.342 0.000 2.131 157 A HA 0.014 4.335 4.320 0.001 0.000 0.220 157 A C 2.104 179.368 177.584 -0.534 0.000 1.158 157 A CA 1.637 53.344 52.037 -0.550 0.000 0.665 157 A CB -0.152 18.309 19.000 -0.898 0.000 0.795 157 A HN 0.508 nan 8.150 nan 0.000 0.460 158 A N -0.197 122.433 122.820 -0.316 0.000 2.019 158 A HA -0.077 4.244 4.320 0.001 0.000 0.219 158 A C 2.320 179.880 177.584 -0.041 0.000 1.164 158 A CA 2.190 54.217 52.037 -0.016 0.000 0.644 158 A CB -1.055 17.995 19.000 0.084 0.000 0.805 158 A HN 0.775 nan 8.150 nan 0.000 0.449 159 T N -4.430 110.074 114.554 -0.085 0.000 3.067 159 T HA 0.333 4.684 4.350 0.001 0.000 0.261 159 T C 1.586 176.241 174.700 -0.076 0.000 1.110 159 T CA 1.146 63.207 62.100 -0.064 0.000 1.113 159 T CB -0.325 68.505 68.868 -0.063 0.000 0.917 159 T HN 1.622 nan 8.240 nan 0.000 0.499 160 G N 1.263 109.992 108.800 -0.119 0.000 2.180 160 G HA2 0.011 3.972 3.960 0.001 0.000 0.263 160 G HA3 0.011 3.972 3.960 0.001 0.000 0.263 160 G C 0.201 175.032 174.900 -0.115 0.000 0.989 160 G CA 0.168 45.193 45.100 -0.124 0.000 0.692 160 G HN 1.373 nan 8.290 nan 0.000 0.526 161 A N -1.667 121.092 122.820 -0.101 0.000 2.515 161 A HA 1.075 5.396 4.320 0.001 0.000 0.296 161 A C 1.196 178.722 177.584 -0.097 0.000 1.094 161 A CA 1.076 53.067 52.037 -0.078 0.000 0.718 161 A CB 1.120 20.097 19.000 -0.038 0.000 1.307 161 A HN 2.265 nan 8.150 nan 0.000 0.408 162 G N -0.904 107.842 108.800 -0.090 0.000 2.539 162 G HA2 0.043 4.003 3.960 0.001 0.000 0.256 162 G HA3 0.043 4.003 3.960 0.001 0.000 0.256 162 G C -0.005 174.799 174.900 -0.159 0.000 1.233 162 G CA -0.218 44.826 45.100 -0.093 0.000 0.936 162 G HN 1.830 nan 8.290 nan 0.000 0.571 163 V N 1.723 121.531 119.914 -0.176 0.000 2.421 163 V HA 0.342 4.462 4.120 0.001 0.000 0.271 163 V C 1.664 177.592 176.094 -0.276 0.000 1.031 163 V CA 1.151 63.264 62.300 -0.312 0.000 1.032 163 V CB 0.461 32.135 31.823 -0.248 0.000 1.009 163 V HN 0.950 nan 8.190 nan 0.000 0.477 164 I N 1.535 121.911 120.570 -0.324 0.000 4.082 164 I HA 0.525 4.696 4.170 0.001 0.000 0.337 164 I C 0.442 176.409 176.117 -0.250 0.000 1.352 164 I CA 0.028 61.166 61.300 -0.268 0.000 1.097 164 I CB 0.165 38.012 38.000 -0.254 0.000 1.048 164 I HN 0.508 nan 8.210 nan 0.000 0.393 165 K N 1.741 121.963 120.400 -0.297 0.000 2.575 165 K HA 0.514 4.834 4.320 0.001 0.000 0.255 165 K C -1.177 175.266 176.600 -0.261 0.000 0.953 165 K CA -0.122 56.035 56.287 -0.216 0.000 0.840 165 K CB 1.878 34.292 32.500 -0.145 0.000 1.303 165 K HN 0.370 nan 8.250 nan 0.000 0.438 166 S N 2.604 118.213 115.700 -0.151 0.000 2.615 166 S HA 0.301 4.771 4.470 0.001 0.000 0.268 166 S C 0.531 175.058 174.600 -0.122 0.000 1.146 166 S CA -0.858 57.270 58.200 -0.120 0.000 0.818 166 S CB 0.459 63.632 63.200 -0.045 0.000 1.111 166 S HN 0.680 nan 8.310 nan 0.000 0.465 167 I N -0.427 120.024 120.570 -0.198 0.000 3.564 167 I HA 0.500 4.670 4.170 0.001 0.000 0.294 167 I C 0.996 177.073 176.117 -0.067 0.000 1.289 167 I CA -0.077 61.151 61.300 -0.119 0.000 1.325 167 I CB -0.676 37.251 38.000 -0.121 0.000 1.039 167 I HN 0.704 nan 8.210 nan 0.000 0.474 168 A N 3.257 126.041 122.820 -0.061 0.000 2.540 168 A HA 0.242 4.562 4.320 0.001 0.000 0.264 168 A C -2.017 175.558 177.584 -0.016 0.000 1.080 168 A CA -0.806 51.215 52.037 -0.026 0.000 0.776 168 A CB -1.120 17.872 19.000 -0.014 0.000 1.011 168 A HN 0.230 nan 8.150 nan 0.000 0.514 169 P HA 0.010 nan 4.420 nan 0.000 0.264 169 P C 1.187 178.485 177.300 -0.002 0.000 1.156 169 P CA 2.203 65.302 63.100 -0.001 0.000 0.756 169 P CB 0.295 31.997 31.700 0.004 0.000 0.764 170 G N 1.623 110.422 108.800 -0.002 0.000 2.155 170 G HA2 -0.264 3.696 3.960 0.001 0.000 0.257 170 G HA3 -0.264 3.696 3.960 0.001 0.000 0.257 170 G C 0.359 175.255 174.900 -0.007 0.000 0.983 170 G CA 0.152 45.251 45.100 -0.002 0.000 0.676 170 G HN 0.606 nan 8.290 nan 0.000 0.528 171 S N 0.234 115.927 115.700 -0.013 0.000 2.565 171 S HA 0.618 5.088 4.470 0.001 0.000 0.274 171 S C 0.638 175.228 174.600 -0.016 0.000 1.309 171 S CA 0.330 58.516 58.200 -0.024 0.000 1.043 171 S CB 1.586 64.761 63.200 -0.042 0.000 0.939 171 S HN 1.459 nan 8.310 nan 0.000 0.504 172 A N 4.300 127.108 122.820 -0.020 0.000 2.736 172 A HA 0.369 4.689 4.320 0.001 0.000 0.335 172 A C 0.131 177.699 177.584 -0.027 0.000 1.446 172 A CA -0.865 51.179 52.037 0.011 0.000 1.028 172 A CB -0.283 18.738 19.000 0.034 0.000 1.154 172 A HN 0.726 nan 8.150 nan 0.000 0.507 173 N N 0.832 119.528 118.700 -0.008 0.000 2.482 173 N HA 0.142 4.883 4.740 0.001 0.000 0.260 173 N C 0.022 175.530 175.510 -0.004 0.000 1.236 173 N CA -0.450 52.576 53.050 -0.039 0.000 0.938 173 N CB 0.712 39.187 38.487 -0.019 0.000 1.128 173 N HN 0.592 nan 8.380 nan 0.000 0.448 174 L N 1.756 122.932 121.223 -0.077 0.000 2.667 174 L HA -0.089 4.252 4.340 0.001 0.000 0.278 174 L C 0.093 177.060 176.870 0.162 0.000 1.217 174 L CA 0.809 55.639 54.840 -0.017 0.000 0.935 174 L CB -0.791 41.237 42.059 -0.051 0.000 1.193 174 L HN 0.577 nan 8.230 nan 0.000 0.493 175 N N 3.873 122.822 118.700 0.416 0.000 2.491 175 N HA 0.286 5.026 4.740 0.001 0.000 0.274 175 N C 0.582 176.148 175.510 0.093 0.000 1.023 175 N CA -0.658 52.495 53.050 0.173 0.000 0.902 175 N CB 0.822 39.346 38.487 0.062 0.000 1.267 175 N HN 0.736 nan 8.380 nan 0.000 0.503 176 L N 1.808 123.064 121.223 0.055 0.000 2.549 176 L HA -0.060 4.280 4.340 0.001 0.000 0.229 176 L C 1.999 178.866 176.870 -0.006 0.000 1.158 176 L CA 0.969 55.827 54.840 0.029 0.000 0.842 176 L CB -0.718 41.356 42.059 0.026 0.000 0.952 176 L HN 0.702 nan 8.230 nan 0.000 0.452 177 T N -4.530 110.007 114.554 -0.029 0.000 3.100 177 T HA -0.024 4.326 4.350 0.001 0.000 0.253 177 T C 0.949 175.598 174.700 -0.085 0.000 1.118 177 T CA -0.167 61.906 62.100 -0.045 0.000 1.058 177 T CB -0.210 68.634 68.868 -0.040 0.000 0.953 177 T HN 0.102 nan 8.240 nan 0.000 0.515 178 N N 1.238 119.850 118.700 -0.147 0.000 2.462 178 N HA 0.178 4.919 4.740 0.001 0.000 0.242 178 N C 0.680 176.111 175.510 -0.132 0.000 1.010 178 N CA -0.465 52.440 53.050 -0.242 0.000 0.939 178 N CB 1.048 39.140 38.487 -0.659 0.000 1.127 178 N HN 0.113 nan 8.380 nan 0.000 0.509 179 I N 3.669 124.193 120.570 -0.078 0.000 2.423 179 I HA -0.209 3.962 4.170 0.001 0.000 0.254 179 I C 1.711 177.823 176.117 -0.009 0.000 1.151 179 I CA 1.580 62.861 61.300 -0.032 0.000 1.421 179 I CB -0.182 37.803 38.000 -0.025 0.000 1.079 179 I HN 0.515 nan 8.210 nan 0.000 0.431 180 T N -0.697 113.849 114.554 -0.014 0.000 2.777 180 T HA -0.189 4.161 4.350 0.001 0.000 0.266 180 T C 1.787 176.561 174.700 0.124 0.000 1.040 180 T CA 1.844 63.969 62.100 0.042 0.000 1.141 180 T CB -0.543 68.356 68.868 0.051 0.000 0.868 180 T HN 0.536 nan 8.240 nan 0.000 0.444 181 H N 0.031 119.084 119.070 -0.029 0.000 2.321 181 H HA -0.042 4.515 4.556 0.001 0.000 0.300 181 H C 2.436 177.740 175.328 -0.041 0.000 1.087 181 H CA 1.055 57.081 56.048 -0.037 0.000 1.319 181 H CB -0.122 29.620 29.762 -0.034 0.000 1.379 181 H HN 0.126 nan 8.280 nan 0.000 0.501 182 V N 1.664 121.639 119.914 0.102 0.000 2.295 182 V HA -0.276 3.845 4.120 0.001 0.000 0.246 182 V C 2.326 178.426 176.094 0.009 0.000 1.049 182 V CA 2.301 64.623 62.300 0.036 0.000 1.024 182 V CB -0.524 31.311 31.823 0.019 0.000 0.648 182 V HN 0.623 nan 8.190 nan 0.000 0.447 183 E N -0.019 120.188 120.200 0.011 0.000 2.106 183 E HA -0.184 4.166 4.350 0.001 0.000 0.192 183 E C 1.937 178.528 176.600 -0.015 0.000 0.984 183 E CA 0.859 57.257 56.400 -0.003 0.000 0.806 183 E CB -0.261 29.439 29.700 0.001 0.000 0.750 183 E HN 0.377 nan 8.360 nan 0.000 0.458 184 K N 0.643 121.038 120.400 -0.008 0.000 2.418 184 K HA 0.083 4.404 4.320 0.001 0.000 0.195 184 K C 0.639 177.199 176.600 -0.067 0.000 1.035 184 K CA -0.154 56.116 56.287 -0.028 0.000 1.003 184 K CB -0.304 32.187 32.500 -0.015 0.000 0.793 184 K HN 0.172 nan 8.250 nan 0.000 0.494 185 L N 1.605 122.782 121.223 -0.077 0.000 2.601 185 L HA -0.138 4.203 4.340 0.001 0.000 0.277 185 L C 0.166 176.914 176.870 -0.202 0.000 1.219 185 L CA 0.670 55.433 54.840 -0.128 0.000 0.915 185 L CB -0.455 41.541 42.059 -0.105 0.000 1.160 185 L HN 0.444 nan 8.230 nan 0.000 0.494 186 c N 2.710 121.147 118.600 -0.272 0.000 4.356 186 c HA -0.190 4.381 4.570 0.001 0.000 0.296 186 c C 1.101 174.944 174.090 -0.412 0.000 1.424 186 c CA 0.864 56.880 56.329 -0.522 0.000 2.000 186 c CB -3.457 38.581 42.510 -0.786 0.000 1.262 186 c HN 1.143 nan 8.230 nan 0.000 0.789 187 T N -0.206 114.271 114.554 -0.128 0.000 2.926 187 T HA 0.491 4.841 4.350 0.001 0.000 0.307 187 T C 0.838 175.643 174.700 0.175 0.000 1.059 187 T CA 1.856 63.959 62.100 0.004 0.000 1.122 187 T CB 0.881 69.749 68.868 -0.001 0.000 0.972 187 T HN 2.247 nan 8.240 nan 0.000 0.545 188 G N 3.034 111.963 108.800 0.214 0.000 2.255 188 G HA2 0.068 4.029 3.960 0.001 0.000 0.216 188 G HA3 0.068 4.029 3.960 0.001 0.000 0.216 188 G C -0.629 174.374 174.900 0.173 0.000 1.307 188 G CA -0.206 45.014 45.100 0.201 0.000 1.162 188 G HN 0.898 nan 8.290 nan 0.000 0.494 189 T N 1.328 115.834 114.554 -0.079 0.000 2.797 189 T HA 0.751 5.102 4.350 0.001 0.000 0.279 189 T C 0.596 174.861 174.700 -0.725 0.000 0.991 189 T CA 0.631 62.587 62.100 -0.241 0.000 0.979 189 T CB 1.377 70.127 68.868 -0.197 0.000 0.943 189 T HN 1.572 nan 8.240 nan 0.000 0.444 190 A N 4.769 127.292 122.820 -0.495 0.000 2.313 190 A HA 0.721 5.041 4.320 0.001 0.000 0.261 190 A C -1.922 175.443 177.584 -0.365 0.000 1.090 190 A CA -1.303 50.397 52.037 -0.562 0.000 0.807 190 A CB -0.309 18.666 19.000 -0.042 0.000 1.055 190 A HN 0.633 nan 8.150 nan 0.000 0.492 191 P HA 0.473 nan 4.420 nan 0.000 0.277 191 P C -1.237 175.834 177.300 -0.382 0.000 1.240 191 P CA 0.013 62.984 63.100 -0.216 0.000 0.798 191 P CB 0.558 32.210 31.700 -0.080 0.000 0.979 192 F N -0.313 119.596 119.950 -0.068 0.000 2.470 192 F HA 0.441 4.969 4.527 0.001 0.000 0.329 192 F C 0.962 176.724 175.800 -0.063 0.000 1.072 192 F CA -0.179 57.769 58.000 -0.086 0.000 0.989 192 F CB 1.692 40.638 39.000 -0.092 0.000 1.193 192 F HN 0.100 nan 8.300 nan 0.000 0.481 193 T N 2.123 116.748 114.554 0.119 0.000 2.841 193 T HA 0.562 4.912 4.350 0.001 0.000 0.285 193 T C -0.932 173.875 174.700 0.179 0.000 0.991 193 T CA -0.595 61.589 62.100 0.139 0.000 0.966 193 T CB 1.484 70.430 68.868 0.131 0.000 0.962 193 T HN 0.258 nan 8.240 nan 0.000 0.438 194 V N 2.621 122.595 119.914 0.100 0.000 2.459 194 V HA 0.756 4.876 4.120 0.001 0.000 0.295 194 V C 0.152 176.077 176.094 -0.282 0.000 1.029 194 V CA -0.974 61.233 62.300 -0.155 0.000 0.874 194 V CB 1.469 33.054 31.823 -0.396 0.000 0.985 194 V HN 1.059 nan 8.190 nan 0.000 0.438 195 A N 5.248 127.817 122.820 -0.417 0.000 2.249 195 A HA 0.799 5.119 4.320 0.001 0.000 0.314 195 A C -0.863 176.362 177.584 -0.599 0.000 1.290 195 A CA -0.264 51.462 52.037 -0.517 0.000 0.893 195 A CB -0.008 18.482 19.000 -0.850 0.000 1.165 195 A HN 0.646 nan 8.150 nan 0.000 0.530 196 F N 2.300 122.030 119.950 -0.366 0.000 2.361 196 F HA 0.543 5.070 4.527 0.001 0.000 0.364 196 F C 1.068 176.622 175.800 -0.410 0.000 1.120 196 F CA -0.043 57.554 58.000 -0.670 0.000 1.102 196 F CB 1.950 39.956 39.000 -1.655 0.000 1.183 196 F HN 0.642 nan 8.300 nan 0.000 0.476 197 G N 2.303 111.235 108.800 0.220 0.000 2.432 197 G HA2 0.533 4.494 3.960 0.001 0.000 0.331 197 G HA3 0.533 4.494 3.960 0.001 0.000 0.331 197 G C -1.432 173.665 174.900 0.329 0.000 1.170 197 G CA -0.487 44.755 45.100 0.236 0.000 0.943 197 G HN 0.477 nan 8.290 nan 0.000 0.483 198 N N -1.354 117.121 118.700 -0.376 0.000 2.853 198 N HA 0.726 5.466 4.740 0.001 0.000 0.258 198 N C -1.056 173.918 175.510 -0.893 0.000 1.444 198 N CA -0.443 52.406 53.050 -0.336 0.000 0.837 198 N CB 2.305 40.678 38.487 -0.190 0.000 1.489 198 N HN 0.607 nan 8.380 nan 0.000 0.529 199 S N 0.000 115.369 115.700 -0.551 0.000 2.498 199 S HA 0.000 4.470 4.470 0.001 0.000 0.327 199 S CA 0.000 57.934 58.200 -0.444 0.000 1.107 199 S CB 0.000 62.585 63.200 -1.025 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517