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 1jss_1_B DATA FIRST_RESID 24 DATA SEQUENCE ASISTKLQNT LIQYHSIEED EWRVAKKAKD VTVWRKPSEE FNGYLYKAQG DATA SEQUENCE VMDDVVNNVI DHIRPGPWRL DWDRLMTSLD VLEHFEENCC VMRYTTAGQL DATA SEQUENCE LNIISPREFV DFSYTVGYEE GLLSCGVSVE WSETRPEFVR GYNHPCGWFC DATA SEQUENCE VPLKDSPSQS LLTGYIQTDL RGMIPQSAVD TAMASTLANF YSDLRKGLR 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.415 177.584 -0.281 0.000 1.274 24 A CA 0.000 51.838 52.037 -0.331 0.000 0.836 24 A CB 0.000 18.866 19.000 -0.224 0.000 0.831 25 S N 0.705 116.279 115.700 -0.209 0.000 2.851 25 S HA 0.283 4.752 4.470 -0.002 0.000 0.227 25 S C 1.174 175.662 174.600 -0.186 0.000 0.958 25 S CA 0.619 58.719 58.200 -0.166 0.000 0.990 25 S CB -0.814 62.322 63.200 -0.107 0.000 0.790 25 S HN 0.450 nan 8.310 nan 0.000 0.509 26 I N 1.804 122.204 120.570 -0.283 0.000 2.876 26 I HA -0.088 4.081 4.170 -0.002 0.000 0.264 26 I C 2.615 178.590 176.117 -0.236 0.000 1.204 26 I CA 0.832 61.960 61.300 -0.286 0.000 1.485 26 I CB -0.235 37.490 38.000 -0.458 0.000 1.103 26 I HN 0.538 nan 8.210 nan 0.000 0.446 27 S N -0.190 115.333 115.700 -0.294 0.000 2.387 27 S HA -0.134 4.334 4.470 -0.002 0.000 0.226 27 S C 1.959 176.438 174.600 -0.202 0.000 1.026 27 S CA 1.488 59.482 58.200 -0.344 0.000 0.972 27 S CB -0.729 61.882 63.200 -0.983 0.000 0.814 27 S HN 0.297 nan 8.310 nan 0.000 0.477 28 T N 2.440 116.911 114.554 -0.138 0.000 2.821 28 T HA 0.017 4.365 4.350 -0.002 0.000 0.267 28 T C 1.772 176.484 174.700 0.021 0.000 1.046 28 T CA 1.396 63.495 62.100 -0.002 0.000 1.139 28 T CB -0.229 68.632 68.868 -0.011 0.000 0.871 28 T HN 0.518 nan 8.240 nan 0.000 0.454 29 K N 0.840 121.228 120.400 -0.019 0.000 2.025 29 K HA 0.088 4.407 4.320 -0.002 0.000 0.207 29 K C 2.302 178.906 176.600 0.006 0.000 1.049 29 K CA 0.813 57.094 56.287 -0.010 0.000 0.933 29 K CB -0.399 32.082 32.500 -0.031 0.000 0.714 29 K HN 0.235 nan 8.250 nan 0.000 0.438 30 L N 1.614 122.856 121.223 0.031 0.000 2.012 30 L HA -0.279 4.060 4.340 -0.002 0.000 0.210 30 L C 2.897 179.802 176.870 0.059 0.000 1.073 30 L CA 1.490 56.370 54.840 0.067 0.000 0.748 30 L CB -0.292 41.869 42.059 0.170 0.000 0.891 30 L HN 0.350 nan 8.230 nan 0.000 0.431 31 Q N -0.176 119.704 119.800 0.133 0.000 2.061 31 Q HA -0.259 4.080 4.340 -0.002 0.000 0.204 31 Q C 1.838 177.879 176.000 0.068 0.000 0.984 31 Q CA 2.113 57.997 55.803 0.135 0.000 0.846 31 Q CB -0.052 28.840 28.738 0.258 0.000 0.902 31 Q HN 0.539 nan 8.270 nan 0.000 0.421 32 N N -0.285 118.447 118.700 0.054 0.000 2.120 32 N HA -0.109 4.630 4.740 -0.002 0.000 0.188 32 N C 1.790 177.268 175.510 -0.053 0.000 1.024 32 N CA 1.806 54.873 53.050 0.030 0.000 0.852 32 N CB -0.545 37.958 38.487 0.026 0.000 1.003 32 N HN 0.286 nan 8.380 nan 0.000 0.424 33 T N 1.901 116.382 114.554 -0.122 0.000 2.652 33 T HA -0.099 4.250 4.350 -0.002 0.000 0.267 33 T C 2.094 176.459 174.700 -0.560 0.000 1.039 33 T CA 0.821 62.727 62.100 -0.322 0.000 1.153 33 T CB -0.308 68.372 68.868 -0.313 0.000 0.863 33 T HN 0.033 nan 8.240 nan 0.000 0.428 34 L N 0.397 121.405 121.223 -0.357 0.000 2.046 34 L HA 0.032 4.371 4.340 -0.002 0.000 0.208 34 L C 2.289 179.165 176.870 0.010 0.000 1.077 34 L CA 1.326 56.024 54.840 -0.237 0.000 0.747 34 L CB -0.553 41.457 42.059 -0.081 0.000 0.896 34 L HN 0.304 nan 8.230 nan 0.000 0.432 35 I N -0.945 119.687 120.570 0.103 0.000 2.286 35 I HA -0.328 3.841 4.170 -0.002 0.000 0.248 35 I C 2.557 178.715 176.117 0.069 0.000 1.115 35 I CA 1.183 62.591 61.300 0.179 0.000 1.392 35 I CB -0.268 37.861 38.000 0.214 0.000 1.065 35 I HN 0.397 nan 8.210 nan 0.000 0.418 36 Q N 0.927 120.717 119.800 -0.016 0.000 2.050 36 Q HA -0.246 4.092 4.340 -0.002 0.000 0.202 36 Q C 2.085 178.127 176.000 0.071 0.000 0.980 36 Q CA 2.052 57.854 55.803 -0.003 0.000 0.840 36 Q CB -0.660 28.043 28.738 -0.059 0.000 0.898 36 Q HN 0.439 nan 8.270 nan 0.000 0.424 37 Y N -0.100 120.144 120.300 -0.093 0.000 2.207 37 Y HA -0.138 4.411 4.550 -0.003 0.000 0.287 37 Y C 2.265 178.031 175.900 -0.222 0.000 1.156 37 Y CA 1.445 59.424 58.100 -0.200 0.000 1.182 37 Y CB -1.181 36.984 38.460 -0.492 0.000 0.979 37 Y HN 0.441 nan 8.280 nan 0.000 0.521 38 H N -0.180 118.742 119.070 -0.248 0.000 2.563 38 H HA -0.005 4.550 4.556 -0.002 0.000 0.272 38 H C 1.922 177.220 175.328 -0.050 0.000 1.005 38 H CA 0.801 56.727 56.048 -0.204 0.000 1.171 38 H CB 0.109 29.505 29.762 -0.611 0.000 1.351 38 H HN 0.256 nan 8.280 nan 0.000 0.602 39 S N -1.091 114.625 115.700 0.027 0.000 2.523 39 S HA 0.143 4.612 4.470 -0.002 0.000 0.217 39 S C 0.732 175.355 174.600 0.038 0.000 0.996 39 S CA -0.497 57.704 58.200 0.002 0.000 0.921 39 S CB -0.044 63.172 63.200 0.026 0.000 0.829 39 S HN 0.201 nan 8.310 nan 0.000 0.495 40 I N 3.394 124.033 120.570 0.115 0.000 2.828 40 I HA -0.027 4.142 4.170 -0.002 0.000 0.292 40 I C 0.895 177.085 176.117 0.121 0.000 1.206 40 I CA 0.249 61.612 61.300 0.104 0.000 1.420 40 I CB 0.244 38.325 38.000 0.135 0.000 1.368 40 I HN 0.481 nan 8.210 nan 0.000 0.556 41 E N 6.729 126.931 120.200 0.003 0.000 2.608 41 E HA -0.179 4.170 4.350 -0.002 0.000 0.259 41 E C 1.161 177.782 176.600 0.036 0.000 0.951 41 E CA 0.109 56.505 56.400 -0.007 0.000 0.945 41 E CB 0.513 30.184 29.700 -0.047 0.000 0.916 41 E HN 0.662 nan 8.360 nan 0.000 0.477 42 E N 3.372 123.585 120.200 0.021 0.000 2.339 42 E HA -0.292 4.057 4.350 -0.002 0.000 0.201 42 E C 0.890 177.499 176.600 0.015 0.000 1.015 42 E CA 1.425 57.824 56.400 -0.003 0.000 0.841 42 E CB 0.132 29.798 29.700 -0.057 0.000 0.754 42 E HN 0.599 nan 8.360 nan 0.000 0.508 43 D N -0.230 120.167 120.400 -0.005 0.000 2.369 43 D HA -0.050 4.588 4.640 -0.002 0.000 0.211 43 D C 1.238 177.500 176.300 -0.063 0.000 1.077 43 D CA 0.061 54.053 54.000 -0.013 0.000 0.842 43 D CB 0.290 41.081 40.800 -0.016 0.000 0.947 43 D HN 0.268 nan 8.370 nan 0.000 0.509 44 E N -0.684 119.415 120.200 -0.167 0.000 2.478 44 E HA -0.014 4.335 4.350 -0.002 0.000 0.194 44 E C -0.324 176.015 176.600 -0.435 0.000 1.045 44 E CA -0.076 56.124 56.400 -0.334 0.000 0.868 44 E CB 0.353 29.768 29.700 -0.474 0.000 0.885 44 E HN 0.134 nan 8.360 nan 0.000 0.505 45 W N 0.736 121.958 121.300 -0.130 0.000 2.438 45 W HA 0.419 5.078 4.660 -0.001 0.000 0.324 45 W C -0.242 176.302 176.519 0.043 0.000 1.119 45 W CA -0.952 56.333 57.345 -0.101 0.000 1.221 45 W CB 0.874 30.136 29.460 -0.328 0.000 1.253 45 W HN -0.241 nan 8.180 nan 0.000 0.555 46 R N 1.436 122.139 120.500 0.337 0.000 2.387 46 R HA 0.451 4.789 4.340 -0.002 0.000 0.314 46 R C -0.752 175.734 176.300 0.311 0.000 0.958 46 R CA -0.944 55.305 56.100 0.248 0.000 0.846 46 R CB 0.600 30.943 30.300 0.071 0.000 1.147 46 R HN 0.275 nan 8.270 nan 0.000 0.447 47 V N 2.509 122.578 119.914 0.259 0.000 2.694 47 V HA 0.057 4.176 4.120 -0.002 0.000 0.306 47 V C 1.068 177.129 176.094 -0.055 0.000 1.054 47 V CA 1.166 63.456 62.300 -0.017 0.000 1.161 47 V CB 0.900 32.671 31.823 -0.087 0.000 0.916 47 V HN 1.025 nan 8.190 nan 0.000 0.490 48 A N 4.494 127.246 122.820 -0.114 0.000 2.127 48 A HA 0.417 4.735 4.320 -0.002 0.000 0.204 48 A C 0.706 178.255 177.584 -0.059 0.000 1.243 48 A CA 0.442 52.452 52.037 -0.044 0.000 0.887 48 A CB 0.350 19.385 19.000 0.058 0.000 0.933 48 A HN 0.767 nan 8.150 nan 0.000 0.479 49 K N -0.072 120.240 120.400 -0.146 0.000 2.610 49 K HA 0.328 4.647 4.320 -0.002 0.000 0.267 49 K C -2.162 174.299 176.600 -0.231 0.000 0.943 49 K CA -0.496 55.706 56.287 -0.141 0.000 0.862 49 K CB 0.920 33.368 32.500 -0.087 0.000 1.376 49 K HN 0.075 nan 8.250 nan 0.000 0.412 50 K N 2.225 122.515 120.400 -0.184 0.000 2.358 50 K HA 0.649 4.968 4.320 -0.002 0.000 0.260 50 K C -1.002 175.511 176.600 -0.145 0.000 0.956 50 K CA -0.729 55.436 56.287 -0.204 0.000 0.834 50 K CB 1.998 34.400 32.500 -0.164 0.000 1.102 50 K HN 0.619 nan 8.250 nan 0.000 0.431 51 A N 2.052 124.777 122.820 -0.159 0.000 2.309 51 A HA 0.340 4.659 4.320 -0.002 0.000 0.317 51 A C 0.960 178.484 177.584 -0.099 0.000 1.134 51 A CA -0.654 51.317 52.037 -0.110 0.000 0.866 51 A CB 1.093 20.029 19.000 -0.107 0.000 1.329 51 A HN 0.836 nan 8.150 nan 0.000 0.477 52 K N -0.411 119.950 120.400 -0.066 0.000 2.032 52 K HA -0.194 4.124 4.320 -0.002 0.000 0.218 52 K C -0.204 176.361 176.600 -0.058 0.000 1.054 52 K CA 2.423 58.679 56.287 -0.053 0.000 0.941 52 K CB -0.029 32.449 32.500 -0.036 0.000 0.720 52 K HN 0.726 nan 8.250 nan 0.000 0.449 53 D N -0.107 120.256 120.400 -0.061 0.000 2.720 53 D HA 0.145 4.784 4.640 -0.002 0.000 0.285 53 D C -1.121 175.116 176.300 -0.105 0.000 1.359 53 D CA -0.040 53.926 54.000 -0.056 0.000 0.818 53 D CB 1.284 42.072 40.800 -0.019 0.000 1.108 53 D HN -0.081 nan 8.370 nan 0.000 0.474 54 V N 0.347 120.149 119.914 -0.185 0.000 2.851 54 V HA 0.379 4.497 4.120 -0.002 0.000 0.307 54 V C -0.258 175.615 176.094 -0.367 0.000 1.129 54 V CA -0.539 61.548 62.300 -0.355 0.000 0.932 54 V CB 2.507 34.038 31.823 -0.486 0.000 1.024 54 V HN -0.068 nan 8.190 nan 0.000 0.426 55 T N 3.169 117.440 114.554 -0.471 0.000 2.824 55 T HA 0.699 5.048 4.350 -0.002 0.000 0.282 55 T C -0.690 173.525 174.700 -0.810 0.000 0.993 55 T CA -0.523 61.157 62.100 -0.700 0.000 0.967 55 T CB 1.879 70.162 68.868 -0.976 0.000 0.960 55 T HN 0.409 nan 8.240 nan 0.000 0.441 56 V N 3.559 123.052 119.914 -0.701 0.000 2.495 56 V HA 0.572 4.691 4.120 -0.002 0.000 0.298 56 V C -0.698 175.164 176.094 -0.386 0.000 1.031 56 V CA -0.894 61.178 62.300 -0.380 0.000 0.871 56 V CB 1.512 33.262 31.823 -0.123 0.000 0.988 56 V HN 0.782 nan 8.190 nan 0.000 0.432 57 W N 3.880 125.142 121.300 -0.064 0.000 2.894 57 W HA 0.790 5.449 4.660 -0.001 0.000 0.345 57 W C -0.111 176.398 176.519 -0.017 0.000 1.152 57 W CA -0.821 56.510 57.345 -0.023 0.000 1.089 57 W CB 2.521 31.971 29.460 -0.016 0.000 1.454 57 W HN 0.618 nan 8.180 nan 0.000 0.589 58 R N 1.067 121.715 120.500 0.247 0.000 2.734 58 R HA 0.739 5.078 4.340 -0.002 0.000 0.271 58 R C -1.524 174.778 176.300 0.003 0.000 1.021 58 R CA -1.073 54.961 56.100 -0.111 0.000 0.893 58 R CB 2.492 32.177 30.300 -1.024 0.000 1.244 58 R HN 0.502 nan 8.270 nan 0.000 0.464 59 K N 0.004 120.378 120.400 -0.042 0.000 2.568 59 K HA 0.487 4.806 4.320 -0.002 0.000 0.273 59 K C -3.164 173.501 176.600 0.109 0.000 0.951 59 K CA -2.144 54.094 56.287 -0.081 0.000 0.854 59 K CB 2.359 34.587 32.500 -0.452 0.000 1.424 59 K HN 0.266 nan 8.250 nan 0.000 0.427 60 P HA -0.074 nan 4.420 nan 0.000 0.264 60 P C -0.601 176.623 177.300 -0.127 0.000 1.183 60 P CA 0.080 63.154 63.100 -0.043 0.000 0.763 60 P CB 0.865 32.504 31.700 -0.103 0.000 0.807 61 S N 2.098 117.674 115.700 -0.206 0.000 2.584 61 S HA 0.106 4.574 4.470 -0.002 0.000 0.273 61 S C 0.593 175.093 174.600 -0.167 0.000 1.311 61 S CA -0.390 57.706 58.200 -0.172 0.000 1.034 61 S CB 0.138 63.212 63.200 -0.209 0.000 0.939 61 S HN 0.359 nan 8.310 nan 0.000 0.513 62 E N 2.017 122.165 120.200 -0.086 0.000 2.437 62 E HA 0.145 4.494 4.350 -0.002 0.000 0.195 62 E C 0.283 176.871 176.600 -0.020 0.000 1.029 62 E CA -0.101 56.266 56.400 -0.054 0.000 0.948 62 E CB 0.379 30.068 29.700 -0.019 0.000 1.082 62 E HN 0.561 nan 8.360 nan 0.000 0.456 63 E N -0.414 119.763 120.200 -0.037 0.000 2.441 63 E HA 0.138 4.487 4.350 -0.002 0.000 0.212 63 E C 0.218 176.762 176.600 -0.094 0.000 0.840 63 E CA 0.291 56.651 56.400 -0.068 0.000 1.143 63 E CB 0.867 30.499 29.700 -0.114 0.000 1.153 63 E HN 0.201 nan 8.360 nan 0.000 0.539 64 F N -1.670 118.108 119.950 -0.287 0.000 2.877 64 F HA 0.446 4.972 4.527 -0.002 0.000 0.319 64 F C -1.014 174.724 175.800 -0.104 0.000 1.174 64 F CA -1.185 56.706 58.000 -0.181 0.000 0.903 64 F CB 0.569 39.474 39.000 -0.158 0.000 1.357 64 F HN -0.411 nan 8.300 nan 0.000 0.472 65 N N 1.531 120.048 118.700 -0.305 0.000 3.027 65 N HA 0.441 5.180 4.740 -0.002 0.000 0.309 65 N C -0.123 174.930 175.510 -0.762 0.000 1.222 65 N CA 0.753 53.558 53.050 -0.408 0.000 1.187 65 N CB 0.198 38.625 38.487 -0.101 0.000 1.458 65 N HN 0.975 nan 8.380 nan 0.000 0.535 66 G N -0.288 107.683 108.800 -1.382 0.000 2.578 66 G HA2 0.390 4.349 3.960 -0.002 0.000 0.302 66 G HA3 0.390 4.349 3.960 -0.002 0.000 0.302 66 G C -1.787 172.608 174.900 -0.841 0.000 1.243 66 G CA -0.558 43.861 45.100 -1.134 0.000 0.843 66 G HN 0.196 nan 8.290 nan 0.000 0.486 67 Y N -1.114 119.093 120.300 -0.155 0.000 2.567 67 Y HA 0.696 5.244 4.550 -0.003 0.000 0.333 67 Y C -0.168 175.801 175.900 0.114 0.000 1.106 67 Y CA -0.961 57.085 58.100 -0.091 0.000 1.157 67 Y CB 2.353 40.667 38.460 -0.242 0.000 1.277 67 Y HN 0.457 nan 8.280 nan 0.000 0.490 68 L N 2.107 123.469 121.223 0.231 0.000 2.305 68 L HA 0.499 4.837 4.340 -0.002 0.000 0.284 68 L C -1.803 175.239 176.870 0.287 0.000 1.013 68 L CA -0.755 54.246 54.840 0.269 0.000 0.819 68 L CB 0.086 42.202 42.059 0.095 0.000 1.227 68 L HN 0.440 nan 8.230 nan 0.000 0.417 69 Y N 3.785 124.257 120.300 0.288 0.000 2.376 69 Y HA 0.576 5.126 4.550 -0.001 0.000 0.325 69 Y C 0.094 176.023 175.900 0.049 0.000 1.199 69 Y CA -0.278 57.941 58.100 0.199 0.000 1.206 69 Y CB 1.496 40.018 38.460 0.102 0.000 1.229 69 Y HN 0.535 nan 8.280 nan 0.000 0.480 70 K N 1.597 122.009 120.400 0.020 0.000 2.378 70 K HA 0.877 5.196 4.320 -0.002 0.000 0.252 70 K C -1.769 174.801 176.600 -0.050 0.000 0.931 70 K CA -0.659 55.409 56.287 -0.365 0.000 0.794 70 K CB 1.369 33.221 32.500 -1.080 0.000 1.181 70 K HN 0.761 nan 8.250 nan 0.000 0.425 71 A N 3.290 126.047 122.820 -0.104 0.000 2.435 71 A HA 0.572 4.890 4.320 -0.002 0.000 0.304 71 A C -1.622 176.015 177.584 0.089 0.000 1.064 71 A CA -0.621 51.420 52.037 0.007 0.000 0.727 71 A CB 2.016 21.085 19.000 0.115 0.000 1.284 71 A HN 0.708 nan 8.150 nan 0.000 0.415 72 Q N 0.332 120.137 119.800 0.009 0.000 2.353 72 Q HA 0.593 4.932 4.340 -0.002 0.000 0.275 72 Q C -0.805 175.180 176.000 -0.026 0.000 1.029 72 Q CA -0.331 55.554 55.803 0.137 0.000 0.848 72 Q CB 2.396 31.275 28.738 0.235 0.000 1.390 72 Q HN 1.663 nan 8.270 nan 0.000 0.401 73 G N 0.783 109.695 108.800 0.186 0.000 2.579 73 G HA2 0.438 4.397 3.960 -0.002 0.000 0.292 73 G HA3 0.438 4.397 3.960 -0.002 0.000 0.292 73 G C -1.661 173.374 174.900 0.226 0.000 1.484 73 G CA -0.483 44.700 45.100 0.139 0.000 0.813 73 G HN 0.442 nan 8.290 nan 0.000 0.515 74 V N 2.279 122.269 119.914 0.126 0.000 2.607 74 V HA 0.617 4.736 4.120 -0.002 0.000 0.289 74 V C 0.102 176.233 176.094 0.063 0.000 1.053 74 V CA -0.438 61.914 62.300 0.087 0.000 0.996 74 V CB 1.490 33.342 31.823 0.047 0.000 0.995 74 V HN 0.668 nan 8.190 nan 0.000 0.476 75 M N 2.800 122.411 119.600 0.018 0.000 2.465 75 M HA 0.430 4.909 4.480 -0.002 0.000 0.316 75 M C -0.631 175.631 176.300 -0.064 0.000 1.121 75 M CA -0.678 54.592 55.300 -0.050 0.000 0.934 75 M CB 1.630 34.168 32.600 -0.103 0.000 1.692 75 M HN 0.481 nan 8.290 nan 0.000 0.444 76 D N 2.429 122.775 120.400 -0.091 0.000 2.845 76 D HA 0.300 4.938 4.640 -0.002 0.000 0.235 76 D C -0.528 175.706 176.300 -0.109 0.000 1.158 76 D CA 0.528 54.477 54.000 -0.085 0.000 0.990 76 D CB 0.345 41.095 40.800 -0.084 0.000 1.094 76 D HN 0.416 nan 8.370 nan 0.000 0.486 77 D N -0.366 119.972 120.400 -0.103 0.000 2.755 77 D HA 0.053 4.692 4.640 -0.002 0.000 0.277 77 D C -0.448 175.802 176.300 -0.083 0.000 1.261 77 D CA -0.530 53.401 54.000 -0.115 0.000 0.759 77 D CB 2.357 43.049 40.800 -0.181 0.000 1.279 77 D HN -0.042 nan 8.370 nan 0.000 0.420 78 V N -0.352 119.519 119.914 -0.072 0.000 3.083 78 V HA 0.314 4.433 4.120 -0.002 0.000 0.306 78 V C 1.872 177.941 176.094 -0.042 0.000 1.077 78 V CA -0.586 61.688 62.300 -0.043 0.000 1.073 78 V CB 0.679 32.483 31.823 -0.032 0.000 1.081 78 V HN 0.482 nan 8.190 nan 0.000 0.474 79 V N 1.867 121.773 119.914 -0.014 0.000 2.231 79 V HA -0.298 3.820 4.120 -0.002 0.000 0.250 79 V C 2.518 178.604 176.094 -0.013 0.000 1.058 79 V CA 2.912 65.210 62.300 -0.002 0.000 1.022 79 V CB -1.286 30.553 31.823 0.026 0.000 0.640 79 V HN 1.046 nan 8.190 nan 0.000 0.445 80 N N 0.028 118.723 118.700 -0.008 0.000 2.091 80 N HA -0.275 4.464 4.740 -0.002 0.000 0.193 80 N C 1.862 177.372 175.510 -0.001 0.000 1.021 80 N CA 1.889 54.937 53.050 -0.004 0.000 0.862 80 N CB -0.360 38.126 38.487 -0.001 0.000 1.018 80 N HN 0.641 nan 8.380 nan 0.000 0.429 81 N N 0.621 119.310 118.700 -0.019 0.000 2.216 81 N HA -0.081 4.658 4.740 -0.002 0.000 0.183 81 N C 1.746 177.230 175.510 -0.044 0.000 1.017 81 N CA 0.444 53.490 53.050 -0.008 0.000 0.861 81 N CB 0.284 38.722 38.487 -0.082 0.000 0.986 81 N HN -0.031 nan 8.380 nan 0.000 0.428 82 V N 1.665 121.505 119.914 -0.123 0.000 2.307 82 V HA -0.186 3.933 4.120 -0.002 0.000 0.245 82 V C 2.241 178.265 176.094 -0.118 0.000 1.045 82 V CA 1.075 63.258 62.300 -0.195 0.000 1.024 82 V CB -0.316 31.399 31.823 -0.179 0.000 0.651 82 V HN 0.372 nan 8.190 nan 0.000 0.449 83 I N 0.140 120.677 120.570 -0.055 0.000 2.439 83 I HA -0.124 4.044 4.170 -0.002 0.000 0.251 83 I C 2.067 178.186 176.117 0.003 0.000 1.139 83 I CA 1.335 62.616 61.300 -0.031 0.000 1.438 83 I CB -1.104 36.887 38.000 -0.015 0.000 1.085 83 I HN 0.339 nan 8.210 nan 0.000 0.427 84 D N -0.389 120.030 120.400 0.032 0.000 2.312 84 D HA -0.131 4.508 4.640 -0.002 0.000 0.211 84 D C 2.038 178.354 176.300 0.028 0.000 0.964 84 D CA 0.937 54.954 54.000 0.028 0.000 0.877 84 D CB -0.074 40.744 40.800 0.029 0.000 0.924 84 D HN 0.461 nan 8.370 nan 0.000 0.515 85 H N -0.530 118.516 119.070 -0.040 0.000 2.525 85 H HA 0.179 4.734 4.556 -0.002 0.000 0.275 85 H C 2.021 177.447 175.328 0.162 0.000 0.984 85 H CA 0.236 56.300 56.048 0.027 0.000 1.264 85 H CB 0.964 30.602 29.762 -0.207 0.000 1.432 85 H HN 0.150 nan 8.280 nan 0.000 0.549 86 I N 0.660 121.314 120.570 0.139 0.000 2.716 86 I HA -0.066 4.102 4.170 -0.002 0.000 0.259 86 I C 0.656 176.806 176.117 0.056 0.000 1.172 86 I CA 0.471 61.838 61.300 0.112 0.000 1.478 86 I CB 0.191 38.130 38.000 -0.102 0.000 1.104 86 I HN 0.018 nan 8.210 nan 0.000 0.439 87 R N 1.794 122.306 120.500 0.020 0.000 2.543 87 R HA 0.268 4.606 4.340 -0.002 0.000 0.268 87 R C -2.214 174.061 176.300 -0.042 0.000 1.067 87 R CA -1.759 54.325 56.100 -0.027 0.000 1.142 87 R CB -0.362 29.918 30.300 -0.034 0.000 1.110 87 R HN -0.095 nan 8.270 nan 0.000 0.549 88 P HA 0.034 nan 4.420 nan 0.000 0.266 88 P C -0.208 177.048 177.300 -0.072 0.000 1.193 88 P CA 0.303 63.344 63.100 -0.098 0.000 0.770 88 P CB 0.800 32.425 31.700 -0.125 0.000 0.836 89 G N 1.692 110.448 108.800 -0.074 0.000 2.317 89 G HA2 0.241 4.200 3.960 -0.002 0.000 0.293 89 G HA3 0.241 4.200 3.960 -0.002 0.000 0.293 89 G C -2.496 172.362 174.900 -0.069 0.000 1.287 89 G CA -0.609 44.457 45.100 -0.057 0.000 0.850 89 G HN 0.154 nan 8.290 nan 0.000 0.515 90 P HA -0.085 nan 4.420 nan 0.000 0.214 90 P C 0.651 177.774 177.300 -0.295 0.000 1.172 90 P CA 2.023 65.018 63.100 -0.174 0.000 0.925 90 P CB 0.041 31.723 31.700 -0.030 0.000 0.793 91 W N -2.137 119.123 121.300 -0.067 0.000 3.102 91 W HA 0.378 5.036 4.660 -0.002 0.000 0.401 91 W C 1.924 178.425 176.519 -0.031 0.000 1.070 91 W CA -0.545 56.792 57.345 -0.013 0.000 1.921 91 W CB -0.609 28.894 29.460 0.071 0.000 1.118 91 W HN -0.192 nan 8.180 nan 0.000 0.647 92 R N 0.813 121.336 120.500 0.038 0.000 2.127 92 R HA -0.122 4.217 4.340 -0.002 0.000 0.238 92 R C 1.439 177.426 176.300 -0.522 0.000 1.134 92 R CA 1.535 57.539 56.100 -0.159 0.000 0.975 92 R CB -0.523 29.698 30.300 -0.132 0.000 0.865 92 R HN 0.163 nan 8.270 nan 0.000 0.447 93 L N -0.141 120.882 121.223 -0.333 0.000 2.375 93 L HA 0.105 4.444 4.340 -0.002 0.000 0.215 93 L C 1.437 178.136 176.870 -0.286 0.000 1.108 93 L CA 1.378 56.021 54.840 -0.328 0.000 0.830 93 L CB -0.623 41.315 42.059 -0.202 0.000 0.959 93 L HN 0.140 nan 8.230 nan 0.000 0.457 94 D N -0.786 119.518 120.400 -0.161 0.000 2.123 94 D HA -0.232 4.406 4.640 -0.002 0.000 0.196 94 D C 1.972 178.325 176.300 0.088 0.000 0.992 94 D CA 1.639 55.669 54.000 0.051 0.000 0.833 94 D CB 0.044 41.066 40.800 0.371 0.000 0.954 94 D HN 0.496 nan 8.370 nan 0.000 0.455 95 W N -0.619 120.708 121.300 0.044 0.000 2.808 95 W HA 0.256 4.914 4.660 -0.002 0.000 0.266 95 W C 0.070 176.553 176.519 -0.060 0.000 1.247 95 W CA -0.459 56.876 57.345 -0.016 0.000 1.440 95 W CB -0.609 28.820 29.460 -0.053 0.000 1.040 95 W HN -0.199 nan 8.180 nan 0.000 0.606 96 D N 3.689 123.690 120.400 -0.666 0.000 2.359 96 D HA -0.006 4.633 4.640 -0.002 0.000 0.250 96 D C 1.885 178.061 176.300 -0.207 0.000 1.264 96 D CA 0.097 53.772 54.000 -0.542 0.000 0.911 96 D CB 0.872 41.086 40.800 -0.977 0.000 1.056 96 D HN 0.225 nan 8.370 nan 0.000 0.499 97 R N 3.081 123.555 120.500 -0.043 0.000 2.200 97 R HA -0.168 4.170 4.340 -0.002 0.000 0.234 97 R C 1.374 177.674 176.300 -0.001 0.000 1.127 97 R CA 0.842 56.939 56.100 -0.004 0.000 0.989 97 R CB -0.163 30.160 30.300 0.039 0.000 0.869 97 R HN 0.385 nan 8.270 nan 0.000 0.459 98 L N 0.264 121.487 121.223 -0.000 0.000 2.298 98 L HA 0.294 4.632 4.340 -0.002 0.000 0.209 98 L C 0.985 177.865 176.870 0.016 0.000 1.084 98 L CA 0.694 55.553 54.840 0.032 0.000 0.816 98 L CB 0.076 42.179 42.059 0.074 0.000 0.967 98 L HN 0.212 nan 8.230 nan 0.000 0.460 99 M N -0.431 119.138 119.600 -0.051 0.000 2.200 99 M HA 0.095 4.573 4.480 -0.002 0.000 0.355 99 M C 0.854 177.116 176.300 -0.062 0.000 1.283 99 M CA 0.636 55.903 55.300 -0.056 0.000 1.124 99 M CB 0.991 33.487 32.600 -0.173 0.000 1.625 99 M HN 0.362 nan 8.290 nan 0.000 0.463 100 T N -1.054 113.481 114.554 -0.030 0.000 2.975 100 T HA 0.290 4.638 4.350 -0.002 0.000 0.257 100 T C 0.178 174.848 174.700 -0.049 0.000 1.003 100 T CA 0.226 62.308 62.100 -0.031 0.000 0.932 100 T CB 0.017 68.893 68.868 0.013 0.000 1.087 100 T HN 0.706 nan 8.240 nan 0.000 0.512 101 S N 0.358 116.019 115.700 -0.064 0.000 2.552 101 S HA 0.688 5.157 4.470 -0.002 0.000 0.272 101 S C -2.214 172.353 174.600 -0.055 0.000 1.150 101 S CA -0.980 57.177 58.200 -0.072 0.000 0.849 101 S CB 1.996 65.146 63.200 -0.083 0.000 1.113 101 S HN 0.498 nan 8.310 nan 0.000 0.458 102 L N 1.987 123.170 121.223 -0.067 0.000 2.580 102 L HA 0.679 5.018 4.340 -0.002 0.000 0.266 102 L C -2.142 174.681 176.870 -0.079 0.000 0.955 102 L CA -0.083 54.724 54.840 -0.054 0.000 0.886 102 L CB 1.842 43.845 42.059 -0.093 0.000 1.263 102 L HN 0.872 nan 8.230 nan 0.000 0.406 103 D N 4.379 124.727 120.400 -0.086 0.000 2.498 103 D HA 0.479 5.118 4.640 -0.002 0.000 0.247 103 D C -0.695 175.518 176.300 -0.144 0.000 1.070 103 D CA -0.279 53.656 54.000 -0.109 0.000 0.842 103 D CB 3.003 43.736 40.800 -0.112 0.000 1.361 103 D HN 0.248 nan 8.370 nan 0.000 0.484 104 V N 2.624 122.449 119.914 -0.149 0.000 2.432 104 V HA 0.187 4.305 4.120 -0.002 0.000 0.275 104 V C 1.284 177.267 176.094 -0.186 0.000 1.043 104 V CA -0.273 61.909 62.300 -0.196 0.000 0.925 104 V CB 1.439 33.133 31.823 -0.215 0.000 0.985 104 V HN 0.479 nan 8.190 nan 0.000 0.466 105 L N 2.456 123.533 121.223 -0.244 0.000 2.500 105 L HA 0.416 4.755 4.340 -0.002 0.000 0.219 105 L C 0.375 177.173 176.870 -0.119 0.000 1.057 105 L CA 0.499 55.206 54.840 -0.221 0.000 0.854 105 L CB 0.364 42.107 42.059 -0.527 0.000 1.078 105 L HN 0.546 nan 8.230 nan 0.000 0.480 106 E N -0.607 119.470 120.200 -0.205 0.000 2.304 106 E HA 0.319 4.668 4.350 -0.002 0.000 0.277 106 E C -1.527 174.784 176.600 -0.481 0.000 0.898 106 E CA -0.290 55.951 56.400 -0.265 0.000 0.764 106 E CB 2.289 31.852 29.700 -0.228 0.000 1.216 106 E HN 0.091 nan 8.360 nan 0.000 0.419 107 H N 2.610 121.390 119.070 -0.483 0.000 2.708 107 H HA 0.324 4.878 4.556 -0.002 0.000 0.320 107 H C 0.060 175.181 175.328 -0.345 0.000 0.991 107 H CA -0.398 55.411 56.048 -0.398 0.000 1.243 107 H CB 0.618 30.277 29.762 -0.170 0.000 1.446 107 H HN 0.415 nan 8.280 nan 0.000 0.502 108 F N 1.924 122.047 119.950 0.288 0.000 2.135 108 F HA 0.173 4.698 4.527 -0.002 0.000 0.280 108 F C 0.946 176.801 175.800 0.091 0.000 1.109 108 F CA 0.098 58.199 58.000 0.169 0.000 1.163 108 F CB 0.297 39.416 39.000 0.197 0.000 1.062 108 F HN 0.386 nan 8.300 nan 0.000 0.496 109 E N -0.373 120.031 120.200 0.340 0.000 2.355 109 E HA 0.103 4.451 4.350 -0.002 0.000 0.261 109 E C 0.509 177.188 176.600 0.131 0.000 0.943 109 E CA -0.490 56.010 56.400 0.168 0.000 0.806 109 E CB 1.942 31.763 29.700 0.201 0.000 1.286 109 E HN 0.109 nan 8.360 nan 0.000 0.424 110 E N 0.590 120.827 120.200 0.063 0.000 2.160 110 E HA -0.219 4.130 4.350 -0.002 0.000 0.195 110 E C 0.549 177.293 176.600 0.240 0.000 0.991 110 E CA 1.560 58.027 56.400 0.112 0.000 0.810 110 E CB 0.025 29.759 29.700 0.056 0.000 0.742 110 E HN 0.382 nan 8.360 nan 0.000 0.466 111 N N -1.332 117.483 118.700 0.190 0.000 2.230 111 N HA 0.121 4.860 4.740 -0.002 0.000 0.202 111 N C -1.165 174.471 175.510 0.209 0.000 1.119 111 N CA -0.499 52.640 53.050 0.148 0.000 0.851 111 N CB 0.750 39.288 38.487 0.084 0.000 0.990 111 N HN 0.008 nan 8.380 nan 0.000 0.497 112 C N 1.549 121.020 119.300 0.285 0.000 2.291 112 C HA 0.521 4.980 4.460 -0.002 0.000 0.322 112 C C 0.100 175.227 174.990 0.229 0.000 1.205 112 C CA -1.170 58.031 59.018 0.306 0.000 1.495 112 C CB -0.988 27.093 27.740 0.568 0.000 2.127 112 C HN 0.360 nan 8.230 nan 0.000 0.452 113 C N 2.362 121.616 119.300 -0.077 0.000 2.667 113 C HA 0.812 5.270 4.460 -0.002 0.000 0.323 113 C C -0.126 174.776 174.990 -0.147 0.000 1.214 113 C CA -0.685 58.197 59.018 -0.227 0.000 1.721 113 C CB 1.227 28.769 27.740 -0.331 0.000 2.275 113 C HN 0.604 nan 8.230 nan 0.000 0.491 114 V N 3.418 123.226 119.914 -0.177 0.000 2.349 114 V HA 0.516 4.635 4.120 -0.002 0.000 0.284 114 V C -0.024 175.949 176.094 -0.202 0.000 1.014 114 V CA 0.004 62.272 62.300 -0.054 0.000 0.826 114 V CB 0.986 32.824 31.823 0.026 0.000 1.009 114 V HN 0.947 nan 8.190 nan 0.000 0.431 115 M N 4.514 124.017 119.600 -0.160 0.000 2.724 115 M HA 0.784 5.263 4.480 -0.002 0.000 0.310 115 M C -0.782 175.425 176.300 -0.156 0.000 1.217 115 M CA -0.833 54.369 55.300 -0.164 0.000 0.894 115 M CB 2.644 35.191 32.600 -0.088 0.000 1.719 115 M HN 0.454 nan 8.290 nan 0.000 0.479 116 R N 1.861 122.271 120.500 -0.150 0.000 2.574 116 R HA 0.626 4.965 4.340 -0.002 0.000 0.288 116 R C -2.367 173.909 176.300 -0.041 0.000 1.004 116 R CA -0.352 55.635 56.100 -0.189 0.000 0.895 116 R CB 2.048 32.149 30.300 -0.332 0.000 1.191 116 R HN 0.970 nan 8.270 nan 0.000 0.444 117 Y N -1.011 119.211 120.300 -0.129 0.000 2.625 117 Y HA 0.643 5.192 4.550 -0.002 0.000 0.338 117 Y C -1.094 174.728 175.900 -0.130 0.000 1.123 117 Y CA -0.979 57.041 58.100 -0.133 0.000 1.046 117 Y CB 1.668 40.065 38.460 -0.105 0.000 1.299 117 Y HN 0.585 nan 8.280 nan 0.000 0.464 118 T N -1.043 113.454 114.554 -0.095 0.000 2.924 118 T HA 0.791 5.139 4.350 -0.002 0.000 0.291 118 T C -0.570 174.134 174.700 0.006 0.000 1.045 118 T CA -0.496 61.441 62.100 -0.271 0.000 1.015 118 T CB 1.632 70.011 68.868 -0.816 0.000 1.103 118 T HN 1.084 nan 8.240 nan 0.000 0.496 119 T N -1.081 113.504 114.554 0.051 0.000 2.887 119 T HA 0.798 5.147 4.350 -0.002 0.000 0.288 119 T C 0.264 175.035 174.700 0.120 0.000 1.021 119 T CA -0.807 61.374 62.100 0.135 0.000 1.000 119 T CB 1.368 70.379 68.868 0.238 0.000 1.034 119 T HN 1.104 nan 8.240 nan 0.000 0.467 120 A N 1.702 124.586 122.820 0.106 0.000 2.327 120 A HA 0.749 5.068 4.320 -0.002 0.000 0.255 120 A C 1.089 178.739 177.584 0.109 0.000 1.099 120 A CA -0.164 51.937 52.037 0.107 0.000 0.801 120 A CB -0.661 18.386 19.000 0.077 0.000 1.062 120 A HN 1.356 nan 8.150 nan 0.000 0.496 121 G N -1.700 107.158 108.800 0.096 0.000 2.716 121 G HA2 0.381 4.339 3.960 -0.002 0.000 0.251 121 G HA3 0.381 4.339 3.960 -0.002 0.000 0.251 121 G C 0.217 175.164 174.900 0.078 0.000 1.224 121 G CA 0.279 45.430 45.100 0.084 0.000 0.891 121 G HN 0.781 nan 8.290 nan 0.000 0.561 122 Q N -1.290 118.554 119.800 0.072 0.000 2.589 122 Q HA 0.213 4.551 4.340 -0.002 0.000 0.216 122 Q C 0.709 176.744 176.000 0.058 0.000 0.774 122 Q CA -0.053 55.792 55.803 0.069 0.000 0.909 122 Q CB 0.506 29.291 28.738 0.079 0.000 1.283 122 Q HN 0.346 nan 8.270 nan 0.000 0.597 123 L N 3.047 124.304 121.223 0.057 0.000 2.556 123 L HA 0.340 4.679 4.340 -0.002 0.000 0.245 123 L C -0.450 176.446 176.870 0.043 0.000 1.174 123 L CA -0.186 54.683 54.840 0.049 0.000 1.117 123 L CB 0.221 42.311 42.059 0.052 0.000 1.409 123 L HN 0.347 nan 8.230 nan 0.000 0.411 124 L N 1.780 123.027 121.223 0.039 0.000 3.678 124 L HA -0.357 3.981 4.340 -0.002 0.000 0.425 124 L C 0.633 177.523 176.870 0.034 0.000 1.240 124 L CA 0.468 55.329 54.840 0.034 0.000 0.876 124 L CB -2.052 40.025 42.059 0.030 0.000 1.766 124 L HN 0.874 nan 8.230 nan 0.000 0.917 125 N N -2.676 116.047 118.700 0.039 0.000 2.965 125 N HA -0.252 4.487 4.740 -0.002 0.000 0.232 125 N C 1.034 176.568 175.510 0.040 0.000 0.913 125 N CA 0.909 53.982 53.050 0.039 0.000 0.981 125 N CB -0.945 37.560 38.487 0.030 0.000 1.077 125 N HN 0.559 nan 8.380 nan 0.000 0.589 126 I N 0.635 121.231 120.570 0.043 0.000 2.567 126 I HA -0.122 4.046 4.170 -0.002 0.000 0.257 126 I C 0.380 176.529 176.117 0.053 0.000 1.184 126 I CA 1.255 62.582 61.300 0.045 0.000 1.451 126 I CB -0.058 37.970 38.000 0.048 0.000 1.089 126 I HN 0.201 nan 8.210 nan 0.000 0.441 127 I N -0.287 120.319 120.570 0.059 0.000 2.439 127 I HA 0.181 4.349 4.170 -0.002 0.000 0.285 127 I C 0.032 176.190 176.117 0.068 0.000 1.021 127 I CA -0.300 61.041 61.300 0.068 0.000 1.091 127 I CB 1.687 39.737 38.000 0.083 0.000 1.242 127 I HN -0.135 nan 8.210 nan 0.000 0.439 128 S N 6.351 122.088 115.700 0.061 0.000 2.655 128 S HA 0.367 4.836 4.470 -0.002 0.000 0.265 128 S C -2.354 172.302 174.600 0.093 0.000 1.240 128 S CA -0.971 57.266 58.200 0.062 0.000 0.986 128 S CB 0.469 63.693 63.200 0.040 0.000 0.985 128 S HN 0.372 nan 8.310 nan 0.000 0.562 129 P HA 0.244 nan 4.420 nan 0.000 0.262 129 P C -0.465 176.967 177.300 0.220 0.000 1.182 129 P CA 0.178 63.413 63.100 0.225 0.000 0.761 129 P CB 0.463 32.379 31.700 0.360 0.000 0.795 130 R N 2.028 122.600 120.500 0.120 0.000 2.758 130 R HA 0.557 4.895 4.340 -0.002 0.000 0.265 130 R C -0.166 175.977 176.300 -0.261 0.000 1.016 130 R CA -0.710 55.334 56.100 -0.092 0.000 1.040 130 R CB 1.067 31.268 30.300 -0.164 0.000 1.152 130 R HN 0.435 nan 8.270 nan 0.000 0.503 131 E N 1.452 121.354 120.200 -0.496 0.000 2.293 131 E HA 0.442 4.791 4.350 -0.002 0.000 0.270 131 E C -1.483 174.651 176.600 -0.778 0.000 0.879 131 E CA -0.502 55.588 56.400 -0.517 0.000 0.756 131 E CB 1.023 30.558 29.700 -0.274 0.000 1.208 131 E HN 0.338 nan 8.360 nan 0.000 0.428 132 F N 2.217 121.813 119.950 -0.590 0.000 2.561 132 F HA 0.399 4.925 4.527 -0.002 0.000 0.313 132 F C -0.743 174.730 175.800 -0.545 0.000 1.126 132 F CA -0.847 56.785 58.000 -0.614 0.000 0.918 132 F CB 2.242 40.670 39.000 -0.953 0.000 1.199 132 F HN 0.169 nan 8.300 nan 0.000 0.444 133 V N 3.267 123.084 119.914 -0.162 0.000 2.325 133 V HA 0.418 4.537 4.120 -0.002 0.000 0.280 133 V C -1.048 175.003 176.094 -0.072 0.000 1.016 133 V CA -0.620 61.575 62.300 -0.175 0.000 0.818 133 V CB 1.076 32.797 31.823 -0.171 0.000 1.019 133 V HN 0.599 nan 8.190 nan 0.000 0.434 134 D N 2.969 123.355 120.400 -0.023 0.000 2.340 134 D HA 0.440 5.079 4.640 -0.002 0.000 0.240 134 D C -0.595 175.769 176.300 0.106 0.000 1.001 134 D CA -0.400 53.629 54.000 0.047 0.000 0.888 134 D CB 2.580 43.429 40.800 0.082 0.000 1.310 134 D HN 0.336 nan 8.370 nan 0.000 0.474 135 F N 1.172 121.145 119.950 0.038 0.000 2.396 135 F HA 0.400 4.926 4.527 -0.002 0.000 0.343 135 F C 0.014 175.871 175.800 0.095 0.000 1.104 135 F CA -0.383 57.676 58.000 0.098 0.000 1.161 135 F CB 1.154 40.217 39.000 0.105 0.000 1.146 135 F HN 0.068 nan 8.300 nan 0.000 0.522 136 S N 5.848 121.133 115.700 -0.691 0.000 2.500 136 S HA 0.591 5.060 4.470 -0.002 0.000 0.301 136 S C -2.017 172.230 174.600 -0.589 0.000 1.092 136 S CA -0.391 57.528 58.200 -0.469 0.000 1.030 136 S CB 0.802 63.858 63.200 -0.241 0.000 1.031 136 S HN 0.675 nan 8.310 nan 0.000 0.483 137 Y N 2.666 122.709 120.300 -0.429 0.000 2.361 137 Y HA 0.519 5.068 4.550 -0.003 0.000 0.328 137 Y C -0.958 174.879 175.900 -0.106 0.000 1.044 137 Y CA -0.480 57.472 58.100 -0.247 0.000 1.085 137 Y CB 1.802 40.201 38.460 -0.102 0.000 1.194 137 Y HN 0.624 nan 8.280 nan 0.000 0.438 138 T N 6.253 120.553 114.554 -0.424 0.000 2.792 138 T HA 0.666 5.015 4.350 -0.002 0.000 0.280 138 T C -1.426 172.928 174.700 -0.576 0.000 0.990 138 T CA -0.555 61.303 62.100 -0.403 0.000 0.960 138 T CB 1.206 69.967 68.868 -0.177 0.000 0.939 138 T HN 0.539 nan 8.240 nan 0.000 0.439 139 V N 2.342 121.961 119.914 -0.491 0.000 3.087 139 V HA 0.842 4.961 4.120 -0.002 0.000 0.306 139 V C 0.145 176.170 176.094 -0.114 0.000 1.187 139 V CA -0.560 61.535 62.300 -0.342 0.000 0.999 139 V CB 2.100 33.654 31.823 -0.448 0.000 1.049 139 V HN 0.997 nan 8.190 nan 0.000 0.431 140 G N 3.019 111.803 108.800 -0.027 0.000 2.432 140 G HA2 0.352 4.311 3.960 -0.002 0.000 0.239 140 G HA3 0.352 4.311 3.960 -0.002 0.000 0.239 140 G C -1.325 173.654 174.900 0.132 0.000 1.291 140 G CA 0.337 45.462 45.100 0.043 0.000 0.863 140 G HN 1.154 nan 8.290 nan 0.000 0.560 141 Y N 2.292 122.619 120.300 0.044 0.000 2.331 141 Y HA 0.342 4.890 4.550 -0.003 0.000 0.326 141 Y C 0.495 176.470 175.900 0.125 0.000 1.020 141 Y CA -0.602 57.568 58.100 0.115 0.000 1.136 141 Y CB 0.713 39.292 38.460 0.199 0.000 1.157 141 Y HN 0.863 nan 8.280 nan 0.000 0.444 142 E N 1.863 121.754 120.200 -0.515 0.000 3.365 142 E HA -0.337 4.011 4.350 -0.002 0.000 0.286 142 E C 1.147 177.674 176.600 -0.121 0.000 1.466 142 E CA 1.391 57.570 56.400 -0.369 0.000 1.995 142 E CB -0.607 28.809 29.700 -0.473 0.000 1.981 142 E HN 0.942 nan 8.360 nan 0.000 0.495 143 E N 2.297 122.459 120.200 -0.063 0.000 2.455 143 E HA -0.105 4.243 4.350 -0.002 0.000 0.202 143 E C 1.003 177.630 176.600 0.046 0.000 1.045 143 E CA 1.607 58.010 56.400 0.005 0.000 0.872 143 E CB -0.070 29.640 29.700 0.016 0.000 0.792 143 E HN 0.385 nan 8.360 nan 0.000 0.542 144 G N 0.338 109.193 108.800 0.092 0.000 3.340 144 G HA2 0.569 4.527 3.960 -0.002 0.000 0.176 144 G HA3 0.569 4.527 3.960 -0.002 0.000 0.176 144 G C -0.770 174.214 174.900 0.140 0.000 1.103 144 G CA -0.683 44.491 45.100 0.123 0.000 0.779 144 G HN 0.094 nan 8.290 nan 0.000 0.673 145 L N -0.395 120.924 121.223 0.160 0.000 2.376 145 L HA 0.676 5.015 4.340 -0.002 0.000 0.258 145 L C -1.589 175.307 176.870 0.042 0.000 1.013 145 L CA -0.909 53.988 54.840 0.095 0.000 0.822 145 L CB 2.523 44.596 42.059 0.024 0.000 1.388 145 L HN 0.452 nan 8.230 nan 0.000 0.413 146 L N 0.767 121.927 121.223 -0.104 0.000 2.376 146 L HA 0.632 4.971 4.340 -0.002 0.000 0.275 146 L C -0.803 175.899 176.870 -0.281 0.000 0.987 146 L CA 0.110 54.724 54.840 -0.376 0.000 0.828 146 L CB 1.954 43.657 42.059 -0.595 0.000 1.249 146 L HN 0.496 nan 8.230 nan 0.000 0.409 147 S N 5.079 120.660 115.700 -0.199 0.000 2.622 147 S HA 0.626 5.095 4.470 -0.002 0.000 0.283 147 S C -0.190 174.364 174.600 -0.078 0.000 1.197 147 S CA -0.550 57.588 58.200 -0.104 0.000 1.146 147 S CB -0.358 62.850 63.200 0.014 0.000 1.007 147 S HN 0.920 nan 8.310 nan 0.000 0.478 148 C N 2.291 121.530 119.300 -0.101 0.000 2.451 148 C HA 1.103 5.562 4.460 -0.002 0.000 0.391 148 C C 0.730 175.728 174.990 0.013 0.000 1.286 148 C CA -0.374 58.616 59.018 -0.046 0.000 1.935 148 C CB 0.419 28.144 27.740 -0.025 0.000 2.188 148 C HN 0.916 nan 8.230 nan 0.000 0.523 149 G N -1.260 107.571 108.800 0.052 0.000 2.523 149 G HA2 0.618 4.577 3.960 -0.002 0.000 0.291 149 G HA3 0.618 4.577 3.960 -0.002 0.000 0.291 149 G C -1.925 173.044 174.900 0.115 0.000 1.450 149 G CA 0.157 45.308 45.100 0.086 0.000 0.790 149 G HN 1.904 nan 8.290 nan 0.000 0.496 150 V N -0.475 119.524 119.914 0.143 0.000 3.048 150 V HA 0.756 4.874 4.120 -0.002 0.000 0.303 150 V C -0.001 176.077 176.094 -0.026 0.000 1.214 150 V CA -0.486 61.849 62.300 0.059 0.000 0.984 150 V CB 2.063 33.960 31.823 0.123 0.000 1.054 150 V HN 1.110 nan 8.190 nan 0.000 0.430 151 S N 2.631 118.141 115.700 -0.316 0.000 2.593 151 S HA 0.682 5.151 4.470 -0.002 0.000 0.269 151 S C -0.304 174.189 174.600 -0.179 0.000 1.334 151 S CA 0.126 58.092 58.200 -0.391 0.000 1.015 151 S CB 1.309 63.938 63.200 -0.951 0.000 0.912 151 S HN 1.333 nan 8.310 nan 0.000 0.541 152 V N -0.420 119.495 119.914 0.002 0.000 3.141 152 V HA 0.648 4.766 4.120 -0.002 0.000 0.312 152 V C -0.680 175.539 176.094 0.209 0.000 1.157 152 V CA -1.200 61.184 62.300 0.141 0.000 1.041 152 V CB 1.495 33.436 31.823 0.195 0.000 1.071 152 V HN 0.606 nan 8.190 nan 0.000 0.441 153 E N 1.733 122.067 120.200 0.223 0.000 2.360 153 E HA 0.188 4.536 4.350 -0.002 0.000 0.269 153 E C -1.069 175.718 176.600 0.312 0.000 1.022 153 E CA 0.165 56.696 56.400 0.218 0.000 0.887 153 E CB 1.129 30.909 29.700 0.133 0.000 0.990 153 E HN 0.863 nan 8.360 nan 0.000 0.426 154 W N 3.226 124.553 121.300 0.045 0.000 2.822 154 W HA 0.025 4.683 4.660 -0.002 0.000 0.317 154 W C 0.925 177.458 176.519 0.023 0.000 1.033 154 W CA -0.393 56.972 57.345 0.033 0.000 1.252 154 W CB 1.476 30.951 29.460 0.025 0.000 1.186 154 W HN 0.566 nan 8.180 nan 0.000 0.383 155 S N 2.497 118.045 115.700 -0.254 0.000 2.372 155 S HA -0.243 4.225 4.470 -0.002 0.000 0.227 155 S C 0.622 175.178 174.600 -0.073 0.000 1.044 155 S CA 1.569 59.673 58.200 -0.159 0.000 1.050 155 S CB -0.267 62.801 63.200 -0.219 0.000 0.901 155 S HN 0.573 nan 8.310 nan 0.000 0.447 156 E N 2.143 122.266 120.200 -0.128 0.000 2.614 156 E HA 0.037 4.385 4.350 -0.002 0.000 0.245 156 E C -0.191 176.528 176.600 0.199 0.000 1.039 156 E CA 0.385 56.842 56.400 0.095 0.000 0.948 156 E CB 0.150 30.012 29.700 0.270 0.000 0.937 156 E HN 0.601 nan 8.360 nan 0.000 0.498 157 T N 2.388 117.010 114.554 0.115 0.000 2.932 157 T HA 0.657 5.006 4.350 -0.002 0.000 0.289 157 T C -0.164 174.593 174.700 0.095 0.000 1.039 157 T CA -1.088 61.075 62.100 0.106 0.000 1.024 157 T CB 1.613 70.519 68.868 0.063 0.000 1.090 157 T HN 0.391 nan 8.240 nan 0.000 0.496 158 R N 1.663 122.225 120.500 0.103 0.000 2.575 158 R HA 0.384 4.723 4.340 -0.002 0.000 0.293 158 R C -2.221 174.085 176.300 0.010 0.000 0.983 158 R CA -1.954 54.194 56.100 0.080 0.000 0.887 158 R CB 1.874 32.279 30.300 0.176 0.000 1.184 158 R HN 0.398 nan 8.270 nan 0.000 0.445 159 P HA -0.234 nan 4.420 nan 0.000 0.216 159 P C 0.483 177.678 177.300 -0.175 0.000 1.150 159 P CA 1.235 64.283 63.100 -0.086 0.000 0.837 159 P CB 0.302 31.957 31.700 -0.076 0.000 0.786 160 E N -1.420 118.569 120.200 -0.351 0.000 2.482 160 E HA -0.031 4.317 4.350 -0.002 0.000 0.196 160 E C -0.197 175.963 176.600 -0.734 0.000 1.047 160 E CA 0.289 56.331 56.400 -0.596 0.000 0.869 160 E CB -0.393 28.810 29.700 -0.828 0.000 0.836 160 E HN 0.255 nan 8.360 nan 0.000 0.520 161 F N 0.797 120.725 119.950 -0.037 0.000 2.529 161 F HA 0.356 4.881 4.527 -0.002 0.000 0.320 161 F C -0.296 175.452 175.800 -0.085 0.000 1.118 161 F CA -1.540 56.421 58.000 -0.064 0.000 0.915 161 F CB 1.863 40.815 39.000 -0.079 0.000 1.161 161 F HN -0.284 nan 8.300 nan 0.000 0.445 162 V N 3.013 122.976 119.914 0.082 0.000 2.530 162 V HA 0.249 4.368 4.120 -0.002 0.000 0.282 162 V C 0.218 176.246 176.094 -0.110 0.000 1.048 162 V CA -0.525 61.767 62.300 -0.014 0.000 0.997 162 V CB 1.152 32.959 31.823 -0.027 0.000 0.987 162 V HN 0.560 nan 8.190 nan 0.000 0.477 163 R N 4.089 124.523 120.500 -0.109 0.000 2.291 163 R HA 0.401 4.740 4.340 -0.002 0.000 0.333 163 R C 0.374 176.509 176.300 -0.276 0.000 1.082 163 R CA 0.317 56.302 56.100 -0.191 0.000 0.948 163 R CB 0.098 30.358 30.300 -0.067 0.000 1.009 163 R HN 0.858 nan 8.270 nan 0.000 0.460 164 G N 2.456 110.870 108.800 -0.644 0.000 2.547 164 G HA2 0.274 4.233 3.960 -0.002 0.000 0.291 164 G HA3 0.274 4.233 3.960 -0.002 0.000 0.291 164 G C -1.539 173.246 174.900 -0.192 0.000 1.211 164 G CA -0.346 44.406 45.100 -0.580 0.000 0.950 164 G HN 0.613 nan 8.290 nan 0.000 0.504 165 Y N 0.308 120.587 120.300 -0.036 0.000 2.354 165 Y HA 0.367 4.916 4.550 -0.002 0.000 0.330 165 Y C -0.609 175.249 175.900 -0.071 0.000 1.011 165 Y CA -1.123 56.944 58.100 -0.056 0.000 1.099 165 Y CB 1.617 39.946 38.460 -0.219 0.000 1.179 165 Y HN 0.400 nan 8.280 nan 0.000 0.442 166 N N 5.298 123.802 118.700 -0.326 0.000 2.422 166 N HA 0.182 4.920 4.740 -0.002 0.000 0.266 166 N C -0.621 174.707 175.510 -0.302 0.000 1.007 166 N CA -0.344 52.581 53.050 -0.209 0.000 0.941 166 N CB 0.746 39.148 38.487 -0.142 0.000 1.115 166 N HN 0.723 nan 8.380 nan 0.000 0.492 167 H N 1.249 120.391 119.070 0.120 0.000 2.534 167 H HA 0.267 4.821 4.556 -0.002 0.000 0.364 167 H C -1.909 173.536 175.328 0.195 0.000 1.328 167 H CA -1.392 54.799 56.048 0.239 0.000 1.415 167 H CB 0.123 30.067 29.762 0.304 0.000 1.573 167 H HN 0.204 nan 8.280 nan 0.000 0.601 168 P HA -0.110 nan 4.420 nan 0.000 0.261 168 P C -0.469 177.032 177.300 0.334 0.000 1.158 168 P CA 0.719 63.997 63.100 0.297 0.000 0.758 168 P CB 0.182 32.050 31.700 0.279 0.000 0.763 169 C N 1.792 121.205 119.300 0.188 0.000 3.318 169 C HA 1.012 5.470 4.460 -0.002 0.000 0.322 169 C C -0.010 174.973 174.990 -0.011 0.000 1.398 169 C CA -0.256 58.830 59.018 0.112 0.000 1.339 169 C CB 1.429 29.172 27.740 0.005 0.000 1.668 169 C HN 0.807 nan 8.230 nan 0.000 0.462 170 G N -1.148 107.548 108.800 -0.175 0.000 2.340 170 G HA2 0.507 4.466 3.960 -0.002 0.000 0.298 170 G HA3 0.507 4.466 3.960 -0.002 0.000 0.298 170 G C -2.461 172.166 174.900 -0.455 0.000 1.498 170 G CA -0.668 44.271 45.100 -0.268 0.000 0.847 170 G HN 0.958 nan 8.290 nan 0.000 0.594 171 W N -0.040 121.184 121.300 -0.126 0.000 2.475 171 W HA 0.714 5.373 4.660 -0.002 0.000 0.317 171 W C -0.673 175.720 176.519 -0.209 0.000 1.046 171 W CA -0.807 56.482 57.345 -0.094 0.000 1.215 171 W CB 1.745 31.162 29.460 -0.071 0.000 1.335 171 W HN 0.333 nan 8.180 nan 0.000 0.471 172 F N 2.876 122.898 119.950 0.120 0.000 2.421 172 F HA 0.553 5.079 4.527 -0.001 0.000 0.337 172 F C 0.123 175.985 175.800 0.103 0.000 1.105 172 F CA -0.658 57.329 58.000 -0.022 0.000 1.049 172 F CB 1.274 40.085 39.000 -0.315 0.000 1.139 172 F HN 0.165 nan 8.300 nan 0.000 0.479 173 C N 5.597 125.065 119.300 0.279 0.000 2.516 173 C HA 0.852 5.311 4.460 -0.002 0.000 0.338 173 C C -1.011 174.107 174.990 0.213 0.000 1.132 173 C CA -0.490 58.653 59.018 0.209 0.000 1.310 173 C CB 0.020 27.828 27.740 0.113 0.000 1.898 173 C HN 0.764 nan 8.230 nan 0.000 0.452 174 V N 3.643 123.677 119.914 0.200 0.000 3.078 174 V HA 0.792 4.911 4.120 -0.002 0.000 0.311 174 V C -3.008 173.153 176.094 0.111 0.000 1.138 174 V CA -2.392 60.011 62.300 0.171 0.000 1.007 174 V CB 1.757 33.713 31.823 0.221 0.000 1.045 174 V HN 0.630 nan 8.190 nan 0.000 0.432 175 P HA 0.227 nan 4.420 nan 0.000 0.269 175 P C -0.003 177.330 177.300 0.055 0.000 1.209 175 P CA -0.113 63.017 63.100 0.051 0.000 0.776 175 P CB 0.380 32.101 31.700 0.036 0.000 0.876 176 L N 4.209 125.457 121.223 0.042 0.000 2.525 176 L HA -0.102 4.236 4.340 -0.002 0.000 0.278 176 L C 2.027 178.919 176.870 0.036 0.000 1.218 176 L CA -0.087 54.779 54.840 0.042 0.000 0.878 176 L CB 0.371 42.447 42.059 0.029 0.000 1.127 176 L HN 0.618 nan 8.230 nan 0.000 0.492 177 K N 2.503 122.927 120.400 0.040 0.000 2.248 177 K HA -0.301 4.018 4.320 -0.002 0.000 0.216 177 K C -0.120 176.494 176.600 0.024 0.000 0.902 177 K CA 2.188 58.493 56.287 0.032 0.000 0.975 177 K CB -0.512 32.004 32.500 0.026 0.000 1.016 177 K HN 0.686 nan 8.250 nan 0.000 0.508 178 D N -0.009 120.402 120.400 0.019 0.000 2.881 178 D HA 0.216 4.855 4.640 -0.002 0.000 0.238 178 D C -1.350 174.955 176.300 0.009 0.000 1.368 178 D CA -0.045 53.963 54.000 0.013 0.000 0.871 178 D CB 0.916 41.722 40.800 0.010 0.000 1.516 178 D HN 0.277 nan 8.370 nan 0.000 0.544 179 S N 0.694 116.400 115.700 0.009 0.000 2.745 179 S HA 0.756 5.225 4.470 -0.002 0.000 0.306 179 S C -1.669 172.931 174.600 0.000 0.000 1.137 179 S CA -1.025 57.178 58.200 0.004 0.000 0.900 179 S CB 1.541 64.744 63.200 0.005 0.000 1.176 179 S HN 0.064 nan 8.310 nan 0.000 0.520 180 P HA 0.117 nan 4.420 nan 0.000 0.208 180 P C 0.395 177.688 177.300 -0.013 0.000 1.100 180 P CA 0.349 63.443 63.100 -0.010 0.000 0.673 180 P CB -0.469 31.223 31.700 -0.014 0.000 0.690 181 S N -0.211 115.476 115.700 -0.021 0.000 2.994 181 S HA 0.095 4.564 4.470 -0.002 0.000 0.247 181 S C 0.269 174.849 174.600 -0.034 0.000 1.323 181 S CA -0.371 57.812 58.200 -0.029 0.000 1.246 181 S CB -1.238 61.939 63.200 -0.039 0.000 0.994 181 S HN 0.205 nan 8.310 nan 0.000 0.484 182 Q N 0.749 120.537 119.800 -0.021 0.000 2.416 182 Q HA 0.687 5.026 4.340 -0.002 0.000 0.279 182 Q C -0.943 175.056 176.000 -0.002 0.000 1.101 182 Q CA -0.854 54.938 55.803 -0.018 0.000 0.830 182 Q CB 2.316 31.048 28.738 -0.010 0.000 1.402 182 Q HN 0.540 nan 8.270 nan 0.000 0.445 183 S N -0.033 115.670 115.700 0.005 0.000 2.588 183 S HA 0.624 5.093 4.470 -0.002 0.000 0.269 183 S C -1.784 172.851 174.600 0.058 0.000 1.157 183 S CA -0.862 57.357 58.200 0.032 0.000 0.824 183 S CB 1.158 64.372 63.200 0.022 0.000 1.126 183 S HN 0.450 nan 8.310 nan 0.000 0.464 184 L N 1.736 123.017 121.223 0.097 0.000 2.287 184 L HA 0.753 5.091 4.340 -0.002 0.000 0.287 184 L C -1.262 175.716 176.870 0.179 0.000 1.022 184 L CA -0.788 54.134 54.840 0.137 0.000 0.814 184 L CB 1.210 43.355 42.059 0.144 0.000 1.217 184 L HN 0.799 nan 8.230 nan 0.000 0.420 185 L N 5.136 126.488 121.223 0.216 0.000 2.280 185 L HA 0.633 4.971 4.340 -0.002 0.000 0.287 185 L C -0.602 176.512 176.870 0.407 0.000 1.023 185 L CA 0.361 55.360 54.840 0.264 0.000 0.819 185 L CB 1.392 43.527 42.059 0.126 0.000 1.212 185 L HN 0.699 nan 8.230 nan 0.000 0.420 186 T N 3.987 118.777 114.554 0.393 0.000 2.807 186 T HA 0.798 5.147 4.350 -0.002 0.000 0.279 186 T C -0.031 174.800 174.700 0.218 0.000 0.993 186 T CA -0.479 61.796 62.100 0.292 0.000 0.970 186 T CB 1.504 70.508 68.868 0.227 0.000 0.950 186 T HN 0.803 nan 8.240 nan 0.000 0.441 187 G N 1.409 110.173 108.800 -0.060 0.000 2.481 187 G HA2 0.664 4.623 3.960 -0.002 0.000 0.315 187 G HA3 0.664 4.623 3.960 -0.002 0.000 0.315 187 G C -1.890 172.514 174.900 -0.826 0.000 1.231 187 G CA -0.613 44.089 45.100 -0.663 0.000 0.968 187 G HN 0.641 nan 8.290 nan 0.000 0.482 188 Y N 1.173 121.233 120.300 -0.401 0.000 2.329 188 Y HA 0.457 5.005 4.550 -0.002 0.000 0.328 188 Y C -0.261 175.525 175.900 -0.189 0.000 0.992 188 Y CA -1.013 57.007 58.100 -0.132 0.000 1.151 188 Y CB 2.066 40.595 38.460 0.115 0.000 1.150 188 Y HN 0.184 nan 8.280 nan 0.000 0.450 189 I N 3.498 124.088 120.570 0.034 0.000 2.436 189 I HA 0.291 4.459 4.170 -0.002 0.000 0.289 189 I C -0.321 175.950 176.117 0.257 0.000 1.010 189 I CA -0.709 60.615 61.300 0.040 0.000 1.098 189 I CB 1.933 39.896 38.000 -0.060 0.000 1.266 189 I HN 0.707 nan 8.210 nan 0.000 0.434 190 Q N 3.909 123.866 119.800 0.262 0.000 2.506 190 Q HA 0.274 4.613 4.340 -0.002 0.000 0.380 190 Q C -0.826 175.390 176.000 0.360 0.000 0.867 190 Q CA -0.177 55.872 55.803 0.409 0.000 1.093 190 Q CB 0.705 29.694 28.738 0.419 0.000 1.388 190 Q HN 0.696 nan 8.270 nan 0.000 0.400 191 T N 0.667 115.385 114.554 0.273 0.000 2.884 191 T HA 0.104 4.452 4.350 -0.002 0.000 0.298 191 T C -0.411 174.370 174.700 0.135 0.000 0.998 191 T CA -0.168 62.034 62.100 0.170 0.000 1.124 191 T CB 0.874 69.823 68.868 0.135 0.000 0.931 191 T HN 0.204 nan 8.240 nan 0.000 0.531 192 D N 3.133 123.508 120.400 -0.041 0.000 2.472 192 D HA 0.181 4.819 4.640 -0.002 0.000 0.234 192 D C 0.754 177.109 176.300 0.092 0.000 1.088 192 D CA -0.737 53.172 54.000 -0.151 0.000 0.882 192 D CB 0.514 41.016 40.800 -0.496 0.000 1.037 192 D HN 0.100 nan 8.370 nan 0.000 0.520 193 L N 3.340 124.667 121.223 0.172 0.000 2.447 193 L HA -0.039 4.299 4.340 -0.002 0.000 0.225 193 L C 1.618 178.524 176.870 0.059 0.000 1.148 193 L CA 0.865 55.792 54.840 0.146 0.000 0.808 193 L CB -1.117 41.042 42.059 0.167 0.000 0.928 193 L HN 0.513 nan 8.230 nan 0.000 0.448 194 R N -1.428 119.113 120.500 0.068 0.000 3.860 194 R HA -0.238 4.101 4.340 -0.002 0.000 0.460 194 R C 1.131 177.459 176.300 0.047 0.000 0.241 194 R CA 1.102 57.228 56.100 0.043 0.000 1.452 194 R CB -1.961 28.338 30.300 -0.001 0.000 1.021 194 R HN 0.410 nan 8.270 nan 0.000 0.555 195 G N 0.198 109.013 108.800 0.026 0.000 2.581 195 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.291 195 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.291 195 G C -0.207 174.717 174.900 0.040 0.000 1.277 195 G CA 0.716 45.833 45.100 0.028 0.000 0.959 195 G HN 0.443 nan 8.290 nan 0.000 0.554 196 M N 0.575 120.200 119.600 0.041 0.000 1.980 196 M HA 0.528 5.006 4.480 -0.002 0.000 0.282 196 M C -0.482 175.848 176.300 0.051 0.000 0.878 196 M CA 0.003 55.330 55.300 0.044 0.000 0.900 196 M CB 0.633 33.253 32.600 0.033 0.000 1.577 196 M HN 0.455 nan 8.290 nan 0.000 0.396 197 I N 3.351 123.960 120.570 0.065 0.000 2.569 197 I HA 0.477 4.646 4.170 -0.002 0.000 0.290 197 I C -2.195 173.967 176.117 0.075 0.000 1.088 197 I CA -1.880 59.462 61.300 0.071 0.000 1.047 197 I CB 2.399 40.452 38.000 0.087 0.000 1.237 197 I HN 0.321 nan 8.210 nan 0.000 0.421 198 P HA 0.117 nan 4.420 nan 0.000 0.268 198 P C 0.328 177.678 177.300 0.083 0.000 1.205 198 P CA -0.404 62.736 63.100 0.065 0.000 0.771 198 P CB 0.659 32.393 31.700 0.056 0.000 0.858 199 Q N 1.145 120.995 119.800 0.083 0.000 2.135 199 Q HA -0.148 4.191 4.340 -0.002 0.000 0.204 199 Q C 1.970 178.044 176.000 0.124 0.000 0.981 199 Q CA 2.162 58.029 55.803 0.107 0.000 0.856 199 Q CB -0.716 28.074 28.738 0.087 0.000 0.902 199 Q HN 0.692 nan 8.270 nan 0.000 0.425 200 S N 0.203 115.962 115.700 0.098 0.000 2.370 200 S HA -0.113 4.356 4.470 -0.002 0.000 0.226 200 S C 2.090 176.749 174.600 0.098 0.000 1.033 200 S CA 1.234 59.492 58.200 0.096 0.000 1.011 200 S CB -0.270 62.973 63.200 0.072 0.000 0.852 200 S HN 0.357 nan 8.310 nan 0.000 0.457 201 A N 1.257 124.131 122.820 0.091 0.000 1.929 201 A HA 0.176 4.495 4.320 -0.002 0.000 0.216 201 A C 2.417 180.065 177.584 0.106 0.000 1.176 201 A CA 1.312 53.401 52.037 0.087 0.000 0.628 201 A CB -0.988 18.057 19.000 0.076 0.000 0.816 201 A HN 0.443 nan 8.150 nan 0.000 0.444 202 V N 0.744 120.736 119.914 0.130 0.000 2.295 202 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 202 V C 2.220 178.427 176.094 0.188 0.000 1.049 202 V CA 2.327 64.724 62.300 0.162 0.000 1.024 202 V CB -0.823 31.116 31.823 0.194 0.000 0.648 202 V HN 0.495 nan 8.190 nan 0.000 0.447 203 D N 0.095 120.625 120.400 0.218 0.000 2.087 203 D HA -0.162 4.476 4.640 -0.002 0.000 0.192 203 D C 2.285 178.685 176.300 0.167 0.000 0.993 203 D CA 2.145 56.300 54.000 0.259 0.000 0.828 203 D CB -0.736 40.206 40.800 0.236 0.000 0.968 203 D HN 0.389 nan 8.370 nan 0.000 0.448 204 T N 1.086 115.712 114.554 0.119 0.000 2.635 204 T HA -0.203 4.145 4.350 -0.002 0.000 0.267 204 T C 2.006 176.742 174.700 0.059 0.000 1.040 204 T CA 2.073 64.221 62.100 0.079 0.000 1.156 204 T CB -0.546 68.362 68.868 0.068 0.000 0.863 204 T HN 0.246 nan 8.240 nan 0.000 0.430 205 A N 1.888 124.748 122.820 0.066 0.000 1.873 205 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 205 A C 2.358 179.946 177.584 0.006 0.000 1.193 205 A CA 1.799 53.867 52.037 0.051 0.000 0.629 205 A CB -0.650 18.395 19.000 0.073 0.000 0.826 205 A HN 0.333 nan 8.150 nan 0.000 0.447 206 M N -0.606 118.972 119.600 -0.037 0.000 2.175 206 M HA -0.082 4.397 4.480 -0.002 0.000 0.264 206 M C 2.507 178.607 176.300 -0.334 0.000 1.063 206 M CA 1.508 56.661 55.300 -0.244 0.000 1.119 206 M CB -1.554 30.770 32.600 -0.461 0.000 1.377 206 M HN 0.508 nan 8.290 nan 0.000 0.415 207 A N 0.605 123.323 122.820 -0.169 0.000 1.877 207 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 207 A C 2.425 179.990 177.584 -0.031 0.000 1.186 207 A CA 2.451 54.451 52.037 -0.061 0.000 0.620 207 A CB -0.918 18.115 19.000 0.055 0.000 0.822 207 A HN 0.596 nan 8.150 nan 0.000 0.443 208 S N -1.463 114.235 115.700 -0.004 0.000 2.406 208 S HA -0.141 4.327 4.470 -0.002 0.000 0.228 208 S C 1.958 176.589 174.600 0.052 0.000 1.020 208 S CA 1.843 60.058 58.200 0.025 0.000 0.965 208 S CB -1.127 62.093 63.200 0.033 0.000 0.798 208 S HN 0.565 nan 8.310 nan 0.000 0.488 209 T N 1.063 115.640 114.554 0.038 0.000 2.833 209 T HA 0.024 4.372 4.350 -0.002 0.000 0.269 209 T C 1.575 176.365 174.700 0.151 0.000 1.054 209 T CA 1.114 63.265 62.100 0.084 0.000 1.135 209 T CB -0.501 68.398 68.868 0.052 0.000 0.869 209 T HN 0.250 nan 8.240 nan 0.000 0.466 210 L N 0.919 122.200 121.223 0.096 0.000 2.095 210 L HA 0.358 4.697 4.340 -0.002 0.000 0.204 210 L C 2.877 179.927 176.870 0.300 0.000 1.080 210 L CA 1.610 56.565 54.840 0.191 0.000 0.759 210 L CB -1.357 40.741 42.059 0.066 0.000 0.914 210 L HN 0.339 nan 8.230 nan 0.000 0.439 211 A N -0.419 122.490 122.820 0.148 0.000 1.898 211 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 211 A C 2.045 179.748 177.584 0.197 0.000 1.181 211 A CA 1.681 53.784 52.037 0.110 0.000 0.620 211 A CB -0.578 18.434 19.000 0.021 0.000 0.819 211 A HN 0.473 nan 8.150 nan 0.000 0.442 212 N N -1.003 117.810 118.700 0.187 0.000 2.309 212 N HA -0.108 4.631 4.740 -0.002 0.000 0.182 212 N C 1.302 176.962 175.510 0.251 0.000 1.018 212 N CA 1.174 54.332 53.050 0.179 0.000 0.876 212 N CB -0.602 37.970 38.487 0.142 0.000 0.972 212 N HN 0.587 nan 8.380 nan 0.000 0.434 213 F N 0.626 120.692 119.950 0.194 0.000 2.102 213 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 213 F C 1.854 177.724 175.800 0.117 0.000 1.105 213 F CA 1.316 59.436 58.000 0.200 0.000 1.239 213 F CB -0.303 38.832 39.000 0.224 0.000 0.991 213 F HN -0.075 nan 8.300 nan 0.000 0.474 214 Y N -0.200 120.217 120.300 0.194 0.000 2.200 214 Y HA -0.193 4.356 4.550 -0.002 0.000 0.290 214 Y C 3.055 178.888 175.900 -0.112 0.000 1.137 214 Y CA 1.636 59.735 58.100 -0.002 0.000 1.163 214 Y CB -1.310 37.192 38.460 0.071 0.000 0.988 214 Y HN 0.173 nan 8.280 nan 0.000 0.518 215 S N -0.044 115.733 115.700 0.128 0.000 2.351 215 S HA -0.218 4.250 4.470 -0.002 0.000 0.220 215 S C 1.805 176.381 174.600 -0.041 0.000 1.035 215 S CA 1.987 60.208 58.200 0.034 0.000 1.031 215 S CB -0.463 62.771 63.200 0.057 0.000 0.928 215 S HN 0.441 nan 8.310 nan 0.000 0.433 216 D N 0.988 121.383 120.400 -0.009 0.000 2.117 216 D HA -0.075 4.564 4.640 -0.002 0.000 0.197 216 D C 1.938 178.116 176.300 -0.203 0.000 0.987 216 D CA 0.924 54.941 54.000 0.029 0.000 0.829 216 D CB -0.687 40.247 40.800 0.223 0.000 0.961 216 D HN 0.366 nan 8.370 nan 0.000 0.460 217 L N 1.234 122.102 121.223 -0.591 0.000 2.042 217 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 217 L C 2.065 178.408 176.870 -0.878 0.000 1.076 217 L CA 1.679 55.736 54.840 -1.304 0.000 0.749 217 L CB -0.327 40.910 42.059 -1.370 0.000 0.893 217 L HN -0.138 nan 8.230 nan 0.000 0.432 218 R N -0.693 119.500 120.500 -0.512 0.000 2.148 218 R HA -0.118 4.221 4.340 -0.002 0.000 0.227 218 R C 2.154 178.261 176.300 -0.323 0.000 1.103 218 R CA 1.388 57.269 56.100 -0.366 0.000 0.983 218 R CB -0.131 30.045 30.300 -0.207 0.000 0.874 218 R HN 0.425 nan 8.270 nan 0.000 0.451 219 K N -0.859 119.373 120.400 -0.280 0.000 2.137 219 K HA 0.033 4.351 4.320 -0.002 0.000 0.202 219 K C 2.062 178.521 176.600 -0.235 0.000 1.052 219 K CA 0.972 57.143 56.287 -0.194 0.000 0.961 219 K CB 0.058 32.502 32.500 -0.092 0.000 0.741 219 K HN 0.208 nan 8.250 nan 0.000 0.452 220 G N 1.137 109.724 108.800 -0.355 0.000 2.443 220 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.219 220 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.219 220 G C 1.263 175.894 174.900 -0.450 0.000 1.131 220 G CA 0.464 45.344 45.100 -0.365 0.000 0.775 220 G HN 0.038 nan 8.290 nan 0.000 0.547 221 L N -0.667 120.181 121.223 -0.624 0.000 2.376 221 L HA 0.244 4.583 4.340 -0.002 0.000 0.219 221 L C 1.128 177.769 176.870 -0.381 0.000 1.133 221 L CA 0.373 54.825 54.840 -0.647 0.000 0.816 221 L CB -0.593 41.088 42.059 -0.630 0.000 0.933 221 L HN 0.185 nan 8.230 nan 0.000 0.449 222 R N 0.000 120.318 120.500 -0.303 0.000 2.786 222 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 222 R CA 0.000 55.972 56.100 -0.214 0.000 0.921 222 R CB 0.000 30.181 30.300 -0.199 0.000 0.687 222 R HN 0.000 nan 8.270 nan 0.000 0.535