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 2gjj_1_A DATA FIRST_RESID -1 DATA SEQUENCE EADIVLTQTP SSLPVSVGEK VTMTcKSSQT LLYSNNQKNY LAWYQQKPGQ DATA SEQUENCE SPKLLISWAF TRKSGVPDRF TGSGSGTDFT LTIGSVKAED LAVYYcQQYS DATA SEQUENCE NYPWTFGGGT RLEIKRGXXX XXXXXXXXXX XXXXXXEVQL QQSGPEVVKT DATA SEQUENCE GASVKIScKA SGYSFTGYFI NWVKKNSGKS PEWIGHISSS YATSTYNQKF DATA SEQUENCE KNKAAFTVDT SSSTAFMQLN SLTSEDSADY YcVRSGNYEE YAMDYWGQGT DATA SEQUENCE SVTVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 E HA 0.000 nan 4.350 nan 0.000 0.291 -1 E C 0.000 176.623 176.600 0.038 0.000 1.382 -1 E CA 0.000 56.418 56.400 0.031 0.000 0.976 -1 E CB 0.000 29.715 29.700 0.024 0.000 0.812 0 A N 1.556 124.397 122.820 0.036 0.000 2.366 0 A HA 0.553 4.872 4.320 -0.003 0.000 0.249 0 A C -0.075 177.539 177.584 0.050 0.000 1.084 0 A CA -0.089 51.973 52.037 0.042 0.000 0.794 0 A CB 0.086 19.108 19.000 0.037 0.000 1.034 0 A HN 0.683 nan 8.150 nan 0.000 0.491 1 D N 0.560 120.998 120.400 0.064 0.000 2.472 1 D HA 0.168 4.806 4.640 -0.003 0.000 0.237 1 D C 0.226 176.562 176.300 0.060 0.000 1.141 1 D CA 0.688 54.734 54.000 0.077 0.000 0.875 1 D CB 0.279 41.140 40.800 0.102 0.000 1.192 1 D HN 0.367 nan 8.370 nan 0.000 0.450 2 I N 1.822 122.420 120.570 0.048 0.000 2.533 2 I HA 0.009 4.177 4.170 -0.003 0.000 0.284 2 I C 0.104 176.245 176.117 0.039 0.000 1.109 2 I CA -0.352 60.963 61.300 0.025 0.000 1.412 2 I CB 0.597 38.587 38.000 -0.015 0.000 1.396 2 I HN -0.080 nan 8.210 nan 0.000 0.543 3 V N 7.995 127.933 119.914 0.041 0.000 2.427 3 V HA 0.376 4.494 4.120 -0.003 0.000 0.286 3 V C 0.083 176.203 176.094 0.044 0.000 1.034 3 V CA -0.566 61.767 62.300 0.054 0.000 0.893 3 V CB 1.561 33.419 31.823 0.058 0.000 0.982 3 V HN 0.454 nan 8.190 nan 0.000 0.452 4 L N 4.271 125.523 121.223 0.049 0.000 2.313 4 L HA 0.577 4.916 4.340 -0.003 0.000 0.283 4 L C 0.052 176.965 176.870 0.070 0.000 1.013 4 L CA -0.162 54.700 54.840 0.037 0.000 0.816 4 L CB 1.905 43.957 42.059 -0.010 0.000 1.236 4 L HN 0.557 nan 8.230 nan 0.000 0.419 5 T N 2.657 117.255 114.554 0.074 0.000 2.770 5 T HA 0.375 4.724 4.350 -0.003 0.000 0.283 5 T C -0.437 174.324 174.700 0.103 0.000 0.988 5 T CA -0.539 61.614 62.100 0.088 0.000 0.957 5 T CB 1.283 70.197 68.868 0.077 0.000 0.930 5 T HN 0.474 nan 8.240 nan 0.000 0.443 6 Q N 2.144 122.014 119.800 0.117 0.000 2.293 6 Q HA 0.619 4.957 4.340 -0.003 0.000 0.261 6 Q C -0.172 175.901 176.000 0.122 0.000 0.960 6 Q CA -0.808 55.081 55.803 0.143 0.000 0.882 6 Q CB 1.792 30.631 28.738 0.168 0.000 1.275 6 Q HN 0.784 nan 8.270 nan 0.000 0.445 7 T N -0.870 113.758 114.554 0.123 0.000 2.906 7 T HA 0.666 5.014 4.350 -0.003 0.000 0.295 7 T C -2.741 172.010 174.700 0.086 0.000 1.061 7 T CA -2.142 60.013 62.100 0.091 0.000 1.000 7 T CB 1.922 70.833 68.868 0.072 0.000 1.103 7 T HN 0.246 nan 8.240 nan 0.000 0.486 8 P HA 0.246 nan 4.420 nan 0.000 0.276 8 P C 0.931 178.266 177.300 0.059 0.000 1.261 8 P CA -0.417 62.714 63.100 0.051 0.000 0.800 8 P CB 1.083 32.803 31.700 0.033 0.000 1.066 9 S N 0.195 115.928 115.700 0.053 0.000 2.382 9 S HA -0.038 4.430 4.470 -0.003 0.000 0.228 9 S C 0.844 175.471 174.600 0.045 0.000 1.027 9 S CA 1.330 59.563 58.200 0.055 0.000 0.991 9 S CB -0.551 62.680 63.200 0.051 0.000 0.823 9 S HN 0.734 nan 8.310 nan 0.000 0.469 10 S N -0.545 115.177 115.700 0.037 0.000 2.564 10 S HA 0.696 5.165 4.470 -0.003 0.000 0.274 10 S C -1.180 173.435 174.600 0.024 0.000 1.124 10 S CA -0.924 57.295 58.200 0.032 0.000 0.869 10 S CB 1.688 64.905 63.200 0.028 0.000 1.105 10 S HN 0.260 nan 8.310 nan 0.000 0.472 11 L N 2.130 123.365 121.223 0.021 0.000 2.485 11 L HA 0.473 4.812 4.340 -0.003 0.000 0.260 11 L C -2.784 174.089 176.870 0.005 0.000 0.998 11 L CA -1.966 52.878 54.840 0.007 0.000 0.883 11 L CB 2.661 44.716 42.059 -0.007 0.000 1.196 11 L HN 0.547 nan 8.230 nan 0.000 0.443 12 P HA 0.243 nan 4.420 nan 0.000 0.291 12 P C -0.731 176.565 177.300 -0.006 0.000 1.340 12 P CA -0.138 62.963 63.100 0.002 0.000 0.799 12 P CB 1.474 33.177 31.700 0.004 0.000 0.917 13 V N 0.848 120.757 119.914 -0.009 0.000 3.158 13 V HA 0.791 4.910 4.120 -0.003 0.000 0.311 13 V C -0.347 175.738 176.094 -0.016 0.000 1.181 13 V CA -0.970 61.319 62.300 -0.019 0.000 1.054 13 V CB 1.881 33.685 31.823 -0.033 0.000 1.085 13 V HN 0.331 nan 8.190 nan 0.000 0.446 14 S N 0.067 115.754 115.700 -0.022 0.000 2.578 14 S HA 0.678 5.146 4.470 -0.003 0.000 0.301 14 S C -0.354 174.230 174.600 -0.025 0.000 1.091 14 S CA -0.569 57.620 58.200 -0.019 0.000 1.032 14 S CB 1.713 64.903 63.200 -0.018 0.000 1.064 14 S HN 0.864 nan 8.310 nan 0.000 0.508 15 V N 2.315 122.217 119.914 -0.020 0.000 2.644 15 V HA 0.272 4.391 4.120 -0.003 0.000 0.305 15 V C 1.520 177.595 176.094 -0.033 0.000 1.053 15 V CA 1.948 64.233 62.300 -0.025 0.000 1.186 15 V CB -0.097 31.716 31.823 -0.016 0.000 0.895 15 V HN 1.326 nan 8.190 nan 0.000 0.490 16 G N 3.344 112.117 108.800 -0.045 0.000 2.217 16 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.246 16 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.246 16 G C 0.244 175.109 174.900 -0.058 0.000 0.990 16 G CA 0.310 45.380 45.100 -0.049 0.000 0.627 16 G HN 0.824 nan 8.290 nan 0.000 0.522 17 E N 0.781 120.946 120.200 -0.059 0.000 2.373 17 E HA 0.514 4.863 4.350 -0.003 0.000 0.263 17 E C 0.228 176.776 176.600 -0.087 0.000 1.073 17 E CA -0.571 55.791 56.400 -0.063 0.000 0.894 17 E CB 0.440 30.108 29.700 -0.053 0.000 1.008 17 E HN 0.291 nan 8.360 nan 0.000 0.420 18 K N 3.409 123.758 120.400 -0.085 0.000 2.211 18 K HA 0.288 4.606 4.320 -0.003 0.000 0.275 18 K C -0.918 175.617 176.600 -0.109 0.000 1.024 18 K CA -0.726 55.498 56.287 -0.106 0.000 0.887 18 K CB 1.009 33.454 32.500 -0.091 0.000 1.084 18 K HN 0.372 nan 8.250 nan 0.000 0.463 19 V N 0.397 120.225 119.914 -0.143 0.000 2.864 19 V HA 0.698 4.817 4.120 -0.003 0.000 0.314 19 V C -0.796 175.201 176.094 -0.161 0.000 1.073 19 V CA -0.505 61.710 62.300 -0.142 0.000 0.956 19 V CB 1.875 33.603 31.823 -0.158 0.000 1.023 19 V HN 0.768 nan 8.190 nan 0.000 0.435 20 T N 6.164 120.640 114.554 -0.129 0.000 2.916 20 T HA 0.752 5.100 4.350 -0.003 0.000 0.298 20 T C -0.465 174.178 174.700 -0.095 0.000 1.031 20 T CA -0.535 61.489 62.100 -0.126 0.000 0.993 20 T CB 1.480 70.298 68.868 -0.083 0.000 1.045 20 T HN 1.116 nan 8.240 nan 0.000 0.454 21 M N 0.684 120.223 119.600 -0.103 0.000 2.550 21 M HA 0.798 5.276 4.480 -0.003 0.000 0.292 21 M C -0.694 175.669 176.300 0.104 0.000 1.221 21 M CA -0.899 54.396 55.300 -0.009 0.000 0.873 21 M CB 2.332 34.920 32.600 -0.020 0.000 1.727 21 M HN 0.586 nan 8.290 nan 0.000 0.459 22 T N -1.070 113.601 114.554 0.195 0.000 2.932 22 T HA 0.694 5.042 4.350 -0.003 0.000 0.289 22 T C -0.944 173.971 174.700 0.357 0.000 1.039 22 T CA -0.746 61.516 62.100 0.270 0.000 1.024 22 T CB 1.769 70.733 68.868 0.160 0.000 1.090 22 T HN 0.951 nan 8.240 nan 0.000 0.496 23 c N 2.876 121.697 118.600 0.369 0.000 2.442 23 c HA 0.694 5.262 4.570 -0.003 0.000 0.335 23 c C -0.464 173.766 174.090 0.233 0.000 1.134 23 c CA -0.717 55.748 56.329 0.227 0.000 1.344 23 c CB -0.162 42.357 42.510 0.014 0.000 1.956 23 c HN 1.140 nan 8.230 nan 0.000 0.438 24 K N 4.165 124.659 120.400 0.156 0.000 2.185 24 K HA 0.550 4.868 4.320 -0.003 0.000 0.269 24 K C -0.330 176.340 176.600 0.117 0.000 0.987 24 K CA 0.032 56.401 56.287 0.137 0.000 0.865 24 K CB 1.292 33.847 32.500 0.090 0.000 1.090 24 K HN 0.695 nan 8.250 nan 0.000 0.450 25 S N 1.648 117.432 115.700 0.140 0.000 2.480 25 S HA 0.071 4.539 4.470 -0.003 0.000 0.286 25 S C 1.075 175.715 174.600 0.067 0.000 1.180 25 S CA -0.538 57.718 58.200 0.094 0.000 1.075 25 S CB 1.101 64.378 63.200 0.129 0.000 0.996 25 S HN 0.740 nan 8.310 nan 0.000 0.487 26 S N 3.817 119.545 115.700 0.046 0.000 2.474 26 S HA 0.069 4.537 4.470 -0.003 0.000 0.235 26 S C 0.428 175.047 174.600 0.032 0.000 0.997 26 S CA 0.399 58.622 58.200 0.038 0.000 0.949 26 S CB -0.207 63.014 63.200 0.036 0.000 0.766 26 S HN 0.781 nan 8.310 nan 0.000 0.517 27 Q N 0.411 120.228 119.800 0.029 0.000 2.389 27 Q HA 0.412 4.750 4.340 -0.003 0.000 0.277 27 Q C -0.940 175.081 176.000 0.035 0.000 1.082 27 Q CA -0.537 55.279 55.803 0.022 0.000 0.810 27 Q CB 1.988 30.729 28.738 0.004 0.000 1.374 27 Q HN 0.202 nan 8.270 nan 0.000 0.422 28 T N 1.032 115.610 114.554 0.039 0.000 2.946 28 T HA 0.128 4.476 4.350 -0.003 0.000 0.311 28 T C 0.586 175.323 174.700 0.062 0.000 1.063 28 T CA 0.318 62.458 62.100 0.067 0.000 1.139 28 T CB 0.183 69.084 68.868 0.056 0.000 0.994 28 T HN 0.477 nan 8.240 nan 0.000 0.547 29 L N 4.156 125.459 121.223 0.134 0.000 2.728 29 L HA 0.372 4.710 4.340 -0.003 0.000 0.238 29 L C 0.307 177.282 176.870 0.175 0.000 1.143 29 L CA -0.430 54.456 54.840 0.077 0.000 0.937 29 L CB 0.118 42.182 42.059 0.008 0.000 1.225 29 L HN 0.423 nan 8.230 nan 0.000 0.507 30 L N 0.624 121.969 121.223 0.203 0.000 2.278 30 L HA 0.229 4.567 4.340 -0.003 0.000 0.287 30 L C -0.568 176.442 176.870 0.235 0.000 1.072 30 L CA -0.127 54.858 54.840 0.240 0.000 0.819 30 L CB 0.182 42.348 42.059 0.179 0.000 1.176 30 L HN -0.078 nan 8.230 nan 0.000 0.435 31 Y N 3.706 124.078 120.300 0.120 0.000 2.404 31 Y HA 0.207 4.755 4.550 -0.002 0.000 0.344 31 Y C 1.518 177.452 175.900 0.058 0.000 0.995 31 Y CA -0.492 57.628 58.100 0.033 0.000 1.201 31 Y CB 1.095 39.570 38.460 0.025 0.000 1.151 31 Y HN 0.882 nan 8.280 nan 0.000 0.517 32 S N 2.658 118.364 115.700 0.009 0.000 2.400 32 S HA -0.228 4.241 4.470 -0.003 0.000 0.232 32 S C 1.640 176.075 174.600 -0.275 0.000 1.025 32 S CA 1.552 59.691 58.200 -0.101 0.000 0.993 32 S CB -0.452 62.721 63.200 -0.046 0.000 0.808 32 S HN 0.873 nan 8.310 nan 0.000 0.478 33 N N 2.575 120.875 118.700 -0.667 0.000 2.104 33 N HA -0.151 4.588 4.740 -0.003 0.000 0.190 33 N C 0.924 176.198 175.510 -0.394 0.000 1.024 33 N CA 1.595 54.255 53.050 -0.650 0.000 0.853 33 N CB -0.148 37.658 38.487 -1.136 0.000 1.008 33 N HN 0.794 nan 8.380 nan 0.000 0.424 34 N N -0.913 117.581 118.700 -0.344 0.000 2.143 34 N HA 0.019 4.757 4.740 -0.003 0.000 0.222 34 N C -0.556 174.943 175.510 -0.018 0.000 1.264 34 N CA 0.069 53.052 53.050 -0.112 0.000 0.897 34 N CB 0.276 38.745 38.487 -0.030 0.000 1.092 34 N HN -0.131 nan 8.380 nan 0.000 0.516 35 Q N -0.343 119.463 119.800 0.010 0.000 2.481 35 Q HA -0.197 4.142 4.340 -0.003 0.000 0.272 35 Q C -0.980 175.115 176.000 0.159 0.000 1.157 35 Q CA 1.061 56.910 55.803 0.077 0.000 0.935 35 Q CB -1.892 26.868 28.738 0.037 0.000 1.338 35 Q HN 0.663 nan 8.270 nan 0.000 0.494 36 K N 0.787 121.333 120.400 0.243 0.000 2.138 36 K HA 0.396 4.714 4.320 -0.003 0.000 0.263 36 K C 0.217 177.097 176.600 0.466 0.000 0.965 36 K CA -0.689 55.773 56.287 0.291 0.000 0.868 36 K CB 0.959 33.521 32.500 0.103 0.000 1.083 36 K HN 0.012 nan 8.250 nan 0.000 0.443 37 N N 2.137 121.092 118.700 0.425 0.000 2.422 37 N HA 0.117 4.856 4.740 -0.003 0.000 0.266 37 N C -0.956 174.629 175.510 0.126 0.000 1.007 37 N CA -0.228 53.045 53.050 0.372 0.000 0.941 37 N CB 0.737 39.495 38.487 0.453 0.000 1.115 37 N HN 0.428 nan 8.380 nan 0.000 0.492 38 Y N 2.384 122.504 120.300 -0.299 0.000 2.767 38 Y HA 0.260 4.808 4.550 -0.003 0.000 0.354 38 Y C 0.148 175.157 175.900 -1.485 0.000 1.292 38 Y CA -0.210 57.256 58.100 -1.056 0.000 1.749 38 Y CB 0.104 38.033 38.460 -0.885 0.000 1.841 38 Y HN 0.267 nan 8.280 nan 0.000 0.454 39 L N 1.350 121.986 121.223 -0.979 0.000 2.436 39 L HA 0.896 5.234 4.340 -0.003 0.000 0.268 39 L C -1.247 175.322 176.870 -0.502 0.000 0.974 39 L CA -0.529 53.825 54.840 -0.811 0.000 0.826 39 L CB 1.717 43.099 42.059 -1.129 0.000 1.291 39 L HN 0.260 nan 8.230 nan 0.000 0.406 40 A N 3.919 126.462 122.820 -0.462 0.000 2.469 40 A HA 0.810 5.128 4.320 -0.003 0.000 0.299 40 A C -2.247 174.989 177.584 -0.579 0.000 1.098 40 A CA -0.512 51.263 52.037 -0.437 0.000 0.737 40 A CB 1.249 19.979 19.000 -0.451 0.000 1.312 40 A HN 0.728 nan 8.150 nan 0.000 0.414 41 W N 0.395 121.438 121.300 -0.427 0.000 2.532 41 W HA 0.645 5.303 4.660 -0.002 0.000 0.321 41 W C -1.209 175.015 176.519 -0.491 0.000 1.037 41 W CA 0.078 57.269 57.345 -0.258 0.000 1.220 41 W CB 1.440 30.836 29.460 -0.106 0.000 1.361 41 W HN 0.601 nan 8.180 nan 0.000 0.468 42 Y N 1.469 121.930 120.300 0.267 0.000 2.446 42 Y HA 0.378 4.927 4.550 -0.002 0.000 0.338 42 Y C 0.083 176.009 175.900 0.042 0.000 1.055 42 Y CA -1.250 56.921 58.100 0.118 0.000 1.101 42 Y CB 1.912 40.445 38.460 0.122 0.000 1.221 42 Y HN 0.278 nan 8.280 nan 0.000 0.460 43 Q N 2.919 122.698 119.800 -0.035 0.000 2.333 43 Q HA 0.304 4.643 4.340 -0.003 0.000 0.268 43 Q C -1.459 174.353 176.000 -0.314 0.000 1.007 43 Q CA -0.838 54.757 55.803 -0.346 0.000 0.810 43 Q CB 1.500 30.012 28.738 -0.375 0.000 1.264 43 Q HN 0.798 nan 8.270 nan 0.000 0.452 44 Q N 4.316 123.919 119.800 -0.328 0.000 2.413 44 Q HA 0.305 4.643 4.340 -0.003 0.000 0.258 44 Q C -1.139 174.732 176.000 -0.216 0.000 1.037 44 Q CA -0.459 55.194 55.803 -0.249 0.000 0.764 44 Q CB 1.013 29.664 28.738 -0.145 0.000 1.217 44 Q HN 0.465 nan 8.270 nan 0.000 0.490 45 K N 3.578 123.872 120.400 -0.176 0.000 2.168 45 K HA 0.315 4.634 4.320 -0.003 0.000 0.258 45 K C -2.366 174.193 176.600 -0.068 0.000 1.010 45 K CA -1.753 54.468 56.287 -0.110 0.000 0.929 45 K CB 0.274 32.728 32.500 -0.076 0.000 0.998 45 K HN 0.437 nan 8.250 nan 0.000 0.479 46 P HA -0.042 nan 4.420 nan 0.000 0.264 46 P C 0.357 177.653 177.300 -0.006 0.000 1.193 46 P CA 0.643 63.733 63.100 -0.016 0.000 0.763 46 P CB 0.361 32.058 31.700 -0.006 0.000 0.810 47 G N 1.597 110.400 108.800 0.005 0.000 2.168 47 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.257 47 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.257 47 G C -0.044 174.869 174.900 0.021 0.000 0.997 47 G CA 0.053 45.163 45.100 0.017 0.000 0.708 47 G HN 0.594 nan 8.290 nan 0.000 0.520 48 Q N -0.636 119.168 119.800 0.008 0.000 2.484 48 Q HA 0.647 4.985 4.340 -0.003 0.000 0.285 48 Q C 0.261 176.250 176.000 -0.017 0.000 1.097 48 Q CA -0.259 55.546 55.803 0.003 0.000 0.802 48 Q CB 1.824 30.546 28.738 -0.027 0.000 1.444 48 Q HN 0.534 nan 8.270 nan 0.000 0.429 49 S N 0.371 116.068 115.700 -0.006 0.000 2.592 49 S HA 0.486 4.955 4.470 -0.003 0.000 0.271 49 S C -2.425 171.930 174.600 -0.408 0.000 1.326 49 S CA -1.164 56.958 58.200 -0.130 0.000 1.024 49 S CB 0.376 63.630 63.200 0.090 0.000 0.921 49 S HN 0.253 nan 8.310 nan 0.000 0.527 50 P HA 0.249 nan 4.420 nan 0.000 0.269 50 P C -0.624 176.216 177.300 -0.767 0.000 1.217 50 P CA -0.204 62.293 63.100 -1.004 0.000 0.783 50 P CB 0.339 30.876 31.700 -1.939 0.000 0.898 51 K N 0.964 121.134 120.400 -0.383 0.000 2.375 51 K HA 0.445 4.764 4.320 -0.003 0.000 0.249 51 K C -0.913 175.696 176.600 0.015 0.000 0.942 51 K CA -1.145 55.055 56.287 -0.145 0.000 0.806 51 K CB 1.686 34.110 32.500 -0.127 0.000 1.227 51 K HN 0.245 nan 8.250 nan 0.000 0.430 52 L N 3.975 125.235 121.223 0.061 0.000 2.410 52 L HA 0.120 4.458 4.340 -0.003 0.000 0.273 52 L C 0.246 176.980 176.870 -0.227 0.000 1.144 52 L CA 0.543 55.306 54.840 -0.129 0.000 0.863 52 L CB 0.176 42.148 42.059 -0.145 0.000 1.140 52 L HN 0.734 nan 8.230 nan 0.000 0.463 53 L N 5.103 126.164 121.223 -0.271 0.000 2.262 53 L HA 0.307 4.645 4.340 -0.003 0.000 0.197 53 L C 0.221 176.981 176.870 -0.183 0.000 1.073 53 L CA 0.406 55.099 54.840 -0.247 0.000 0.800 53 L CB 0.078 41.987 42.059 -0.249 0.000 0.987 53 L HN 0.495 nan 8.230 nan 0.000 0.470 54 I N -0.811 119.664 120.570 -0.159 0.000 2.722 54 I HA 0.229 4.397 4.170 -0.003 0.000 0.295 54 I C -0.604 175.405 176.117 -0.179 0.000 1.161 54 I CA -0.259 60.989 61.300 -0.086 0.000 1.032 54 I CB 2.418 40.458 38.000 0.066 0.000 1.244 54 I HN 0.021 nan 8.210 nan 0.000 0.421 55 S N 2.081 117.656 115.700 -0.208 0.000 2.671 55 S HA 0.650 5.119 4.470 -0.003 0.000 0.299 55 S C -0.908 173.543 174.600 -0.248 0.000 1.116 55 S CA -0.649 57.333 58.200 -0.363 0.000 0.912 55 S CB 1.052 63.889 63.200 -0.604 0.000 1.130 55 S HN 0.801 nan 8.310 nan 0.000 0.501 56 W N 0.108 121.338 121.300 -0.117 0.000 4.849 56 W HA -0.153 4.505 4.660 -0.002 0.000 0.358 56 W C 1.435 177.855 176.519 -0.164 0.000 1.331 56 W CA 0.780 57.999 57.345 -0.210 0.000 0.844 56 W CB -2.114 27.143 29.460 -0.338 0.000 2.434 56 W HN 1.815 nan 8.180 nan 0.000 1.458 57 A N -2.327 120.526 122.820 0.054 0.000 3.275 57 A HA -0.392 3.926 4.320 -0.003 0.000 0.241 57 A C 0.880 178.693 177.584 0.380 0.000 0.607 57 A CA 2.578 54.765 52.037 0.250 0.000 1.181 57 A CB -2.157 17.133 19.000 0.483 0.000 1.304 57 A HN 1.451 nan 8.150 nan 0.000 0.682 58 F N -2.382 117.699 119.950 0.217 0.000 2.871 58 F HA 0.490 5.016 4.527 -0.003 0.000 0.344 58 F C 0.348 176.229 175.800 0.134 0.000 1.078 58 F CA 0.491 58.589 58.000 0.164 0.000 1.149 58 F CB -0.102 38.984 39.000 0.143 0.000 1.087 58 F HN 0.009 nan 8.300 nan 0.000 0.557 59 T N 3.924 118.261 114.554 -0.362 0.000 2.727 59 T HA 0.274 4.623 4.350 -0.003 0.000 0.295 59 T C 0.222 174.895 174.700 -0.044 0.000 0.915 59 T CA -0.293 61.692 62.100 -0.192 0.000 1.066 59 T CB 0.356 69.104 68.868 -0.200 0.000 0.891 59 T HN 0.160 nan 8.240 nan 0.000 0.516 60 R N 2.636 123.145 120.500 0.014 0.000 2.537 60 R HA 0.137 4.476 4.340 -0.003 0.000 0.280 60 R C 0.683 176.970 176.300 -0.021 0.000 1.058 60 R CA -0.307 55.793 56.100 0.001 0.000 1.057 60 R CB 0.675 30.997 30.300 0.038 0.000 0.973 60 R HN 0.532 nan 8.270 nan 0.000 0.438 61 K N 1.615 121.977 120.400 -0.063 0.000 2.436 61 K HA -0.045 4.273 4.320 -0.003 0.000 0.275 61 K C -0.048 176.536 176.600 -0.027 0.000 0.999 61 K CA 0.177 56.425 56.287 -0.064 0.000 0.980 61 K CB 0.718 33.142 32.500 -0.126 0.000 0.919 61 K HN 0.432 nan 8.250 nan 0.000 0.484 62 S N 2.500 118.200 115.700 -0.001 0.000 2.537 62 S HA 0.244 4.713 4.470 -0.003 0.000 0.286 62 S C 0.983 175.596 174.600 0.021 0.000 1.299 62 S CA 1.024 59.237 58.200 0.022 0.000 1.067 62 S CB -0.086 63.137 63.200 0.038 0.000 0.864 62 S HN 0.909 nan 8.310 nan 0.000 0.494 63 G N 3.058 111.874 108.800 0.027 0.000 2.234 63 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.235 63 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.235 63 G C 0.107 175.020 174.900 0.022 0.000 0.997 63 G CA -0.037 45.081 45.100 0.029 0.000 0.623 63 G HN 0.998 nan 8.290 nan 0.000 0.514 64 V N 3.334 123.249 119.914 0.002 0.000 2.572 64 V HA 0.387 4.506 4.120 -0.003 0.000 0.291 64 V C -1.180 174.967 176.094 0.089 0.000 1.039 64 V CA -0.918 61.373 62.300 -0.015 0.000 1.055 64 V CB 1.057 32.819 31.823 -0.102 0.000 0.969 64 V HN 0.199 nan 8.190 nan 0.000 0.482 65 P HA 0.059 nan 4.420 nan 0.000 0.267 65 P C 0.568 178.009 177.300 0.235 0.000 1.200 65 P CA -0.102 63.133 63.100 0.226 0.000 0.772 65 P CB 0.500 32.374 31.700 0.289 0.000 0.855 66 D N 1.712 122.182 120.400 0.118 0.000 2.190 66 D HA -0.186 4.452 4.640 -0.003 0.000 0.200 66 D C 1.737 178.057 176.300 0.033 0.000 0.992 66 D CA 1.208 55.251 54.000 0.073 0.000 0.854 66 D CB -0.054 40.766 40.800 0.034 0.000 0.936 66 D HN 0.512 nan 8.370 nan 0.000 0.462 67 R N -0.475 120.004 120.500 -0.033 0.000 2.280 67 R HA -0.018 4.321 4.340 -0.003 0.000 0.207 67 R C 0.259 176.367 176.300 -0.320 0.000 1.043 67 R CA 0.235 56.217 56.100 -0.196 0.000 1.006 67 R CB -0.481 29.647 30.300 -0.286 0.000 0.885 67 R HN 0.016 nan 8.270 nan 0.000 0.467 68 F N 1.650 121.561 119.950 -0.064 0.000 2.411 68 F HA 0.299 4.825 4.527 -0.003 0.000 0.355 68 F C 0.070 175.817 175.800 -0.089 0.000 1.117 68 F CA -0.250 57.689 58.000 -0.102 0.000 1.139 68 F CB 1.817 40.767 39.000 -0.082 0.000 1.120 68 F HN -0.188 nan 8.300 nan 0.000 0.493 69 T N 2.513 117.078 114.554 0.017 0.000 2.841 69 T HA 0.569 4.917 4.350 -0.003 0.000 0.285 69 T C 0.092 174.771 174.700 -0.035 0.000 0.991 69 T CA -0.868 61.239 62.100 0.013 0.000 0.966 69 T CB 1.475 70.339 68.868 -0.008 0.000 0.962 69 T HN 0.779 nan 8.240 nan 0.000 0.438 70 G N 1.790 110.619 108.800 0.048 0.000 2.371 70 G HA2 0.664 4.622 3.960 -0.003 0.000 0.326 70 G HA3 0.664 4.622 3.960 -0.003 0.000 0.326 70 G C -0.432 174.605 174.900 0.229 0.000 1.127 70 G CA -0.528 44.630 45.100 0.097 0.000 0.885 70 G HN 0.886 nan 8.290 nan 0.000 0.477 71 S N -0.117 115.741 115.700 0.264 0.000 2.656 71 S HA 0.949 5.418 4.470 -0.003 0.000 0.273 71 S C -0.048 174.738 174.600 0.311 0.000 1.168 71 S CA -0.004 58.347 58.200 0.250 0.000 0.817 71 S CB 1.582 64.847 63.200 0.107 0.000 1.146 71 S HN 2.561 nan 8.310 nan 0.000 0.475 72 G N -0.217 108.683 108.800 0.167 0.000 2.462 72 G HA2 0.411 4.369 3.960 -0.003 0.000 0.685 72 G HA3 0.411 4.369 3.960 -0.003 0.000 0.685 72 G C -0.607 174.227 174.900 -0.110 0.000 1.295 72 G CA -0.116 44.961 45.100 -0.039 0.000 0.941 72 G HN 1.831 nan 8.290 nan 0.000 0.554 73 S N -1.313 114.103 115.700 -0.473 0.000 2.565 73 S HA 0.818 5.286 4.470 -0.003 0.000 0.269 73 S C 1.049 175.386 174.600 -0.439 0.000 1.153 73 S CA 1.355 59.386 58.200 -0.281 0.000 0.835 73 S CB 1.010 64.179 63.200 -0.052 0.000 1.122 73 S HN 2.963 nan 8.310 nan 0.000 0.462 74 G N 2.411 111.159 108.800 -0.088 0.000 3.274 74 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.313 74 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.313 74 G C 0.926 175.845 174.900 0.032 0.000 1.295 74 G CA 1.686 46.782 45.100 -0.006 0.000 1.004 74 G HN 1.915 nan 8.290 nan 0.000 0.614 75 T N -1.958 112.533 114.554 -0.105 0.000 3.040 75 T HA 0.472 4.821 4.350 -0.003 0.000 0.266 75 T C 0.155 174.805 174.700 -0.084 0.000 1.005 75 T CA 1.225 63.336 62.100 0.019 0.000 0.906 75 T CB 0.739 69.619 68.868 0.020 0.000 1.082 75 T HN 0.772 nan 8.240 nan 0.000 0.531 76 D N 0.281 120.405 120.400 -0.460 0.000 2.549 76 D HA 0.544 5.183 4.640 -0.003 0.000 0.251 76 D C -1.416 174.510 176.300 -0.624 0.000 1.153 76 D CA -0.677 53.130 54.000 -0.320 0.000 0.861 76 D CB 0.795 41.489 40.800 -0.177 0.000 1.207 76 D HN 0.154 nan 8.370 nan 0.000 0.543 77 F N 1.290 121.318 119.950 0.130 0.000 2.576 77 F HA 0.601 5.126 4.527 -0.003 0.000 0.313 77 F C 0.273 176.267 175.800 0.322 0.000 1.078 77 F CA -0.755 57.380 58.000 0.226 0.000 0.921 77 F CB 2.555 41.694 39.000 0.233 0.000 1.232 77 F HN 0.197 nan 8.300 nan 0.000 0.459 78 T N 0.369 115.210 114.554 0.478 0.000 2.912 78 T HA 0.727 5.075 4.350 -0.003 0.000 0.299 78 T C -1.677 173.010 174.700 -0.022 0.000 1.052 78 T CA -0.755 61.497 62.100 0.253 0.000 0.996 78 T CB 1.867 70.788 68.868 0.089 0.000 1.070 78 T HN 0.576 nan 8.240 nan 0.000 0.465 79 L N 1.962 122.895 121.223 -0.483 0.000 2.333 79 L HA 0.750 5.089 4.340 -0.003 0.000 0.280 79 L C -0.519 176.082 176.870 -0.448 0.000 1.004 79 L CA 0.076 54.431 54.840 -0.808 0.000 0.820 79 L CB 1.960 43.020 42.059 -1.665 0.000 1.247 79 L HN 0.958 nan 8.230 nan 0.000 0.416 80 T N 6.273 120.641 114.554 -0.310 0.000 2.829 80 T HA 0.626 4.974 4.350 -0.003 0.000 0.280 80 T C -0.354 174.182 174.700 -0.273 0.000 0.999 80 T CA -0.168 61.788 62.100 -0.241 0.000 0.983 80 T CB 1.000 69.774 68.868 -0.156 0.000 0.968 80 T HN 0.429 nan 8.240 nan 0.000 0.446 81 I N 2.427 122.805 120.570 -0.321 0.000 2.382 81 I HA 0.334 4.503 4.170 -0.003 0.000 0.285 81 I C 1.540 177.472 176.117 -0.309 0.000 1.007 81 I CA -0.835 60.202 61.300 -0.439 0.000 1.142 81 I CB 1.532 39.205 38.000 -0.546 0.000 1.289 81 I HN 0.836 nan 8.210 nan 0.000 0.453 82 G N 3.663 112.300 108.800 -0.271 0.000 2.450 82 G HA2 -0.164 3.795 3.960 -0.003 0.000 0.220 82 G HA3 -0.164 3.795 3.960 -0.003 0.000 0.220 82 G C 0.701 175.505 174.900 -0.160 0.000 1.130 82 G CA 0.704 45.696 45.100 -0.180 0.000 0.760 82 G HN 0.527 nan 8.290 nan 0.000 0.557 83 S N -0.557 115.028 115.700 -0.191 0.000 2.446 83 S HA 0.365 4.833 4.470 -0.003 0.000 0.230 83 S C -0.439 174.065 174.600 -0.161 0.000 1.051 83 S CA -0.533 57.581 58.200 -0.144 0.000 1.113 83 S CB 0.520 63.657 63.200 -0.106 0.000 1.184 83 S HN 0.804 nan 8.310 nan 0.000 0.435 84 V N 3.110 122.936 119.914 -0.146 0.000 2.715 84 V HA 0.616 4.735 4.120 -0.003 0.000 0.299 84 V C -0.123 175.926 176.094 -0.075 0.000 1.054 84 V CA -0.137 62.084 62.300 -0.132 0.000 1.077 84 V CB 0.563 32.323 31.823 -0.105 0.000 0.972 84 V HN 0.734 nan 8.190 nan 0.000 0.484 85 K N 3.158 123.530 120.400 -0.047 0.000 2.295 85 K HA 0.712 5.031 4.320 -0.003 0.000 0.239 85 K C 1.120 177.730 176.600 0.016 0.000 0.991 85 K CA -0.354 55.926 56.287 -0.011 0.000 0.845 85 K CB 2.093 34.595 32.500 0.003 0.000 1.197 85 K HN 0.723 nan 8.250 nan 0.000 0.441 86 A N 1.329 124.160 122.820 0.017 0.000 1.978 86 A HA -0.232 4.087 4.320 -0.003 0.000 0.220 86 A C 1.872 179.481 177.584 0.043 0.000 1.170 86 A CA 2.104 54.157 52.037 0.026 0.000 0.636 86 A CB -0.741 18.270 19.000 0.018 0.000 0.810 86 A HN 0.900 nan 8.150 nan 0.000 0.448 87 E N -0.353 119.877 120.200 0.050 0.000 2.409 87 E HA -0.177 4.171 4.350 -0.003 0.000 0.198 87 E C 0.347 177.009 176.600 0.104 0.000 1.024 87 E CA 1.141 57.580 56.400 0.065 0.000 0.861 87 E CB -0.287 29.452 29.700 0.065 0.000 0.788 87 E HN 0.471 nan 8.360 nan 0.000 0.521 88 D N 0.873 121.355 120.400 0.135 0.000 2.349 88 D HA 0.010 4.648 4.640 -0.003 0.000 0.224 88 D C 0.407 176.846 176.300 0.232 0.000 1.029 88 D CA 0.042 54.188 54.000 0.242 0.000 0.879 88 D CB -0.066 40.863 40.800 0.215 0.000 0.906 88 D HN 0.218 nan 8.370 nan 0.000 0.528 89 L N 1.032 122.329 121.223 0.123 0.000 2.615 89 L HA 0.303 4.641 4.340 -0.003 0.000 0.271 89 L C -0.183 176.713 176.870 0.043 0.000 1.183 89 L CA 0.209 55.103 54.840 0.090 0.000 0.933 89 L CB -0.296 41.791 42.059 0.048 0.000 1.199 89 L HN 0.027 nan 8.230 nan 0.000 0.487 90 A N 3.632 126.474 122.820 0.037 0.000 2.490 90 A HA 0.611 4.929 4.320 -0.003 0.000 0.292 90 A C -1.470 176.022 177.584 -0.153 0.000 1.047 90 A CA -0.434 51.517 52.037 -0.143 0.000 0.632 90 A CB 0.473 19.235 19.000 -0.397 0.000 1.323 90 A HN 0.465 nan 8.150 nan 0.000 0.448 91 V N 0.789 120.536 119.914 -0.279 0.000 2.439 91 V HA 0.467 4.585 4.120 -0.003 0.000 0.282 91 V C -1.083 174.670 176.094 -0.568 0.000 1.039 91 V CA -0.129 61.967 62.300 -0.339 0.000 0.913 91 V CB 0.697 32.281 31.823 -0.398 0.000 0.983 91 V HN 0.657 nan 8.190 nan 0.000 0.460 92 Y N 4.045 124.189 120.300 -0.260 0.000 2.331 92 Y HA 0.563 5.111 4.550 -0.003 0.000 0.338 92 Y C -0.385 175.472 175.900 -0.072 0.000 0.976 92 Y CA -0.417 57.655 58.100 -0.047 0.000 1.137 92 Y CB 1.160 39.681 38.460 0.101 0.000 1.172 92 Y HN 0.542 nan 8.280 nan 0.000 0.478 93 Y N 2.402 122.923 120.300 0.368 0.000 2.352 93 Y HA 0.450 4.999 4.550 -0.003 0.000 0.339 93 Y C 0.429 176.443 175.900 0.190 0.000 0.992 93 Y CA -1.317 56.966 58.100 0.305 0.000 1.100 93 Y CB 1.016 39.676 38.460 0.334 0.000 1.192 93 Y HN 0.706 nan 8.280 nan 0.000 0.458 94 c N 2.335 120.922 118.600 -0.023 0.000 2.422 94 c HA 0.725 5.294 4.570 -0.003 0.000 0.364 94 c C -0.403 173.537 174.090 -0.249 0.000 1.251 94 c CA -0.493 55.493 56.329 -0.571 0.000 2.441 94 c CB 1.233 43.078 42.510 -1.108 0.000 2.393 94 c HN 0.834 nan 8.230 nan 0.000 0.606 95 Q N 1.612 121.154 119.800 -0.430 0.000 2.313 95 Q HA 0.340 4.679 4.340 -0.003 0.000 0.260 95 Q C -1.655 174.036 176.000 -0.514 0.000 0.972 95 Q CA 0.074 55.577 55.803 -0.499 0.000 0.886 95 Q CB 2.203 30.631 28.738 -0.516 0.000 1.373 95 Q HN 1.034 nan 8.270 nan 0.000 0.416 96 Q N 2.310 121.801 119.800 -0.514 0.000 2.282 96 Q HA 0.483 4.822 4.340 -0.003 0.000 0.260 96 Q C -0.945 174.634 176.000 -0.702 0.000 0.964 96 Q CA -0.336 55.124 55.803 -0.572 0.000 0.880 96 Q CB 0.786 29.274 28.738 -0.416 0.000 1.286 96 Q HN 0.609 nan 8.270 nan 0.000 0.445 97 Y N 0.320 120.077 120.300 -0.905 0.000 2.698 97 Y HA 0.502 5.050 4.550 -0.003 0.000 0.261 97 Y C 1.006 176.526 175.900 -0.634 0.000 1.104 97 Y CA -0.489 56.693 58.100 -1.530 0.000 1.145 97 Y CB 0.144 37.352 38.460 -2.086 0.000 1.191 97 Y HN 0.646 nan 8.280 nan 0.000 0.564 98 S N 0.943 116.327 115.700 -0.526 0.000 2.362 98 S HA 0.109 4.578 4.470 -0.003 0.000 0.221 98 S C 0.415 174.800 174.600 -0.358 0.000 1.032 98 S CA 0.732 58.654 58.200 -0.463 0.000 0.973 98 S CB -0.147 62.815 63.200 -0.396 0.000 0.849 98 S HN 0.590 nan 8.310 nan 0.000 0.465 99 N N -0.412 118.150 118.700 -0.230 0.000 2.277 99 N HA 0.259 4.998 4.740 -0.003 0.000 0.286 99 N C -1.755 173.732 175.510 -0.038 0.000 1.140 99 N CA -0.453 52.495 53.050 -0.171 0.000 0.799 99 N CB 1.222 39.642 38.487 -0.112 0.000 1.596 99 N HN 0.263 nan 8.380 nan 0.000 0.473 100 Y N 1.014 121.339 120.300 0.041 0.000 2.397 100 Y HA 0.152 4.701 4.550 -0.002 0.000 0.335 100 Y C -1.287 174.637 175.900 0.041 0.000 1.213 100 Y CA -1.214 56.853 58.100 -0.054 0.000 1.391 100 Y CB 0.244 38.657 38.460 -0.079 0.000 1.293 100 Y HN 0.272 nan 8.280 nan 0.000 0.557 101 P HA -0.017 nan 4.420 nan 0.000 0.278 101 P C -1.010 176.390 177.300 0.167 0.000 1.238 101 P CA -0.546 62.744 63.100 0.316 0.000 0.794 101 P CB 0.656 32.637 31.700 0.469 0.000 0.955 102 W N 1.847 122.826 121.300 -0.534 0.000 2.181 102 W HA 0.265 4.923 4.660 -0.002 0.000 0.335 102 W C 0.859 177.278 176.519 -0.167 0.000 1.310 102 W CA 0.162 57.146 57.345 -0.602 0.000 1.226 102 W CB -0.504 28.202 29.460 -1.256 0.000 1.155 102 W HN 0.341 nan 8.180 nan 0.000 0.565 103 T N -0.038 114.531 114.554 0.024 0.000 2.906 103 T HA 0.783 5.132 4.350 -0.003 0.000 0.295 103 T C -1.102 173.559 174.700 -0.065 0.000 1.075 103 T CA -0.852 61.324 62.100 0.127 0.000 1.005 103 T CB 1.808 70.755 68.868 0.131 0.000 1.136 103 T HN 0.022 nan 8.240 nan 0.000 0.498 104 F N 0.032 120.016 119.950 0.057 0.000 2.538 104 F HA 0.713 5.238 4.527 -0.003 0.000 0.325 104 F C 1.150 176.986 175.800 0.060 0.000 1.066 104 F CA -0.556 57.466 58.000 0.036 0.000 0.946 104 F CB 1.810 40.809 39.000 -0.003 0.000 1.199 104 F HN 1.028 nan 8.300 nan 0.000 0.473 105 G N 0.077 109.031 108.800 0.256 0.000 2.616 105 G HA2 0.382 4.340 3.960 -0.003 0.000 0.268 105 G HA3 0.382 4.340 3.960 -0.003 0.000 0.268 105 G C 0.941 176.040 174.900 0.333 0.000 1.213 105 G CA -0.238 44.994 45.100 0.220 0.000 0.926 105 G HN 0.934 nan 8.290 nan 0.000 0.523 106 G N -1.374 107.579 108.800 0.256 0.000 2.744 106 G HA2 0.470 4.428 3.960 -0.003 0.000 0.211 106 G HA3 0.470 4.428 3.960 -0.003 0.000 0.211 106 G C 1.023 176.100 174.900 0.295 0.000 1.143 106 G CA 0.945 46.204 45.100 0.265 0.000 0.788 106 G HN 1.947 nan 8.290 nan 0.000 0.534 107 G N -1.527 107.421 108.800 0.246 0.000 2.758 107 G HA2 0.040 3.999 3.960 -0.003 0.000 0.686 107 G HA3 0.040 3.999 3.960 -0.003 0.000 0.686 107 G C -0.492 174.413 174.900 0.007 0.000 1.389 107 G CA -0.314 44.759 45.100 -0.045 0.000 0.845 107 G HN 0.598 nan 8.290 nan 0.000 0.572 108 T N 1.636 116.192 114.554 0.004 0.000 2.815 108 T HA 0.525 4.874 4.350 -0.003 0.000 0.289 108 T C 0.567 175.301 174.700 0.057 0.000 1.000 108 T CA -0.567 61.573 62.100 0.067 0.000 0.958 108 T CB 1.134 70.077 68.868 0.125 0.000 0.944 108 T HN 0.649 nan 8.240 nan 0.000 0.442 109 R N 2.703 123.223 120.500 0.033 0.000 2.248 109 R HA 0.321 4.660 4.340 -0.003 0.000 0.328 109 R C -0.719 175.625 176.300 0.073 0.000 1.067 109 R CA -0.668 55.453 56.100 0.035 0.000 0.924 109 R CB 0.254 30.565 30.300 0.018 0.000 1.013 109 R HN 0.335 nan 8.270 nan 0.000 0.454 110 L N 4.696 125.995 121.223 0.128 0.000 2.255 110 L HA 0.237 4.575 4.340 -0.003 0.000 0.289 110 L C -0.664 176.254 176.870 0.079 0.000 1.046 110 L CA 0.115 55.024 54.840 0.115 0.000 0.816 110 L CB 1.102 43.285 42.059 0.206 0.000 1.197 110 L HN 0.492 nan 8.230 nan 0.000 0.427 111 E N 6.606 126.832 120.200 0.044 0.000 2.166 111 E HA 0.459 4.807 4.350 -0.003 0.000 0.275 111 E C -0.886 175.727 176.600 0.022 0.000 0.941 111 E CA -0.247 56.172 56.400 0.031 0.000 0.784 111 E CB 2.276 31.989 29.700 0.022 0.000 1.115 111 E HN 0.521 nan 8.360 nan 0.000 0.399 112 I N 2.869 123.452 120.570 0.022 0.000 2.447 112 I HA 0.243 4.411 4.170 -0.003 0.000 0.287 112 I C 0.085 176.207 176.117 0.009 0.000 1.023 112 I CA -0.819 60.489 61.300 0.013 0.000 1.083 112 I CB 1.551 39.562 38.000 0.019 0.000 1.245 112 I HN 0.289 nan 8.210 nan 0.000 0.434 113 K N 5.421 125.823 120.400 0.003 0.000 2.166 113 K HA 0.615 4.933 4.320 -0.003 0.000 0.245 113 K C 0.157 176.757 176.600 -0.001 0.000 0.967 113 K CA -0.874 55.414 56.287 0.002 0.000 0.863 113 K CB 2.011 34.512 32.500 0.001 0.000 1.107 113 K HN 0.440 nan 8.250 nan 0.000 0.436 114 R N 0.048 120.548 120.500 -0.000 0.000 2.115 114 R HA 0.062 4.400 4.340 -0.003 0.000 0.226 114 R C 0.512 176.809 176.300 -0.005 0.000 1.100 114 R CA 1.160 57.259 56.100 -0.002 0.000 0.980 114 R CB 0.018 30.318 30.300 -0.000 0.000 0.875 114 R HN 0.899 nan 8.270 nan 0.000 0.445 136 V N 3.187 122.890 119.914 -0.352 0.000 2.521 136 V HA 0.259 4.378 4.120 -0.003 0.000 0.286 136 V C -0.026 175.860 176.094 -0.347 0.000 1.034 136 V CA 0.698 62.718 62.300 -0.468 0.000 1.045 136 V CB 0.990 32.111 31.823 -1.170 0.000 0.974 136 V HN 0.141 nan 8.190 nan 0.000 0.480 137 Q N 4.713 124.437 119.800 -0.126 0.000 2.359 137 Q HA 0.634 4.972 4.340 -0.003 0.000 0.274 137 Q C -1.484 174.520 176.000 0.006 0.000 1.074 137 Q CA -0.792 54.980 55.803 -0.053 0.000 0.810 137 Q CB 3.106 31.822 28.738 -0.036 0.000 1.342 137 Q HN 0.586 nan 8.270 nan 0.000 0.427 138 L N 1.918 123.153 121.223 0.020 0.000 2.343 138 L HA 0.439 4.778 4.340 -0.003 0.000 0.278 138 L C -0.590 176.284 176.870 0.008 0.000 0.996 138 L CA -0.443 54.404 54.840 0.011 0.000 0.831 138 L CB 1.943 43.999 42.059 -0.006 0.000 1.232 138 L HN 0.457 nan 8.230 nan 0.000 0.413 139 Q N 3.875 123.667 119.800 -0.014 0.000 2.368 139 Q HA 0.366 4.704 4.340 -0.003 0.000 0.263 139 Q C -1.072 174.921 176.000 -0.012 0.000 1.009 139 Q CA -0.505 55.293 55.803 -0.007 0.000 0.818 139 Q CB 1.604 30.332 28.738 -0.017 0.000 1.239 139 Q HN 0.595 nan 8.270 nan 0.000 0.464 140 Q N 0.888 120.694 119.800 0.010 0.000 2.193 140 Q HA 0.371 4.710 4.340 -0.003 0.000 0.246 140 Q C -0.092 175.928 176.000 0.034 0.000 0.959 140 Q CA -0.629 55.192 55.803 0.029 0.000 0.904 140 Q CB 1.528 30.295 28.738 0.048 0.000 1.238 140 Q HN 0.717 nan 8.270 nan 0.000 0.469 141 S N -0.206 115.527 115.700 0.054 0.000 2.600 141 S HA 0.391 4.859 4.470 -0.003 0.000 0.265 141 S C 0.572 175.197 174.600 0.043 0.000 1.325 141 S CA -0.574 57.656 58.200 0.050 0.000 1.002 141 S CB 0.593 63.835 63.200 0.070 0.000 0.921 141 S HN 0.719 nan 8.310 nan 0.000 0.554 142 G N 0.869 109.690 108.800 0.034 0.000 2.712 142 G HA2 0.427 4.386 3.960 -0.003 0.000 0.258 142 G HA3 0.427 4.386 3.960 -0.003 0.000 0.258 142 G C -2.456 172.461 174.900 0.028 0.000 1.241 142 G CA -1.248 43.867 45.100 0.026 0.000 0.923 142 G HN 0.671 nan 8.290 nan 0.000 0.548 143 P HA 0.218 nan 4.420 nan 0.000 0.271 143 P C -0.747 176.568 177.300 0.025 0.000 1.218 143 P CA 0.078 63.193 63.100 0.025 0.000 0.780 143 P CB 1.247 32.959 31.700 0.019 0.000 0.901 144 E N 1.203 121.421 120.200 0.030 0.000 2.222 144 E HA 0.400 4.749 4.350 -0.003 0.000 0.267 144 E C -0.871 175.743 176.600 0.024 0.000 0.884 144 E CA -0.967 55.447 56.400 0.023 0.000 0.764 144 E CB 2.513 32.225 29.700 0.020 0.000 1.169 144 E HN 0.136 nan 8.360 nan 0.000 0.413 145 V N 2.907 122.830 119.914 0.017 0.000 2.350 145 V HA 0.353 4.471 4.120 -0.003 0.000 0.285 145 V C -0.039 176.061 176.094 0.009 0.000 1.014 145 V CA -0.790 61.520 62.300 0.015 0.000 0.831 145 V CB 1.373 33.203 31.823 0.013 0.000 1.000 145 V HN 0.492 nan 8.190 nan 0.000 0.433 146 V N 1.486 121.406 119.914 0.010 0.000 2.823 146 V HA 0.958 5.077 4.120 -0.003 0.000 0.312 146 V C -0.007 176.088 176.094 0.002 0.000 1.072 146 V CA -1.030 61.272 62.300 0.002 0.000 0.937 146 V CB 1.397 33.217 31.823 -0.005 0.000 1.013 146 V HN 0.807 nan 8.190 nan 0.000 0.430 147 K N 0.749 121.147 120.400 -0.003 0.000 2.202 147 K HA 0.572 4.891 4.320 -0.003 0.000 0.264 147 K C 0.426 177.024 176.600 -0.004 0.000 1.010 147 K CA 0.074 56.360 56.287 -0.003 0.000 0.940 147 K CB 0.099 32.596 32.500 -0.006 0.000 0.983 147 K HN 1.019 nan 8.250 nan 0.000 0.475 148 T N 1.246 115.799 114.554 -0.002 0.000 2.933 148 T HA 0.354 4.702 4.350 -0.003 0.000 0.306 148 T C 1.651 176.344 174.700 -0.010 0.000 1.045 148 T CA 1.702 63.799 62.100 -0.004 0.000 1.143 148 T CB 0.056 68.922 68.868 -0.002 0.000 1.003 148 T HN 1.720 nan 8.240 nan 0.000 0.540 149 G N 1.515 110.306 108.800 -0.014 0.000 2.253 149 G HA2 -0.136 3.823 3.960 -0.003 0.000 0.251 149 G HA3 -0.136 3.823 3.960 -0.003 0.000 0.251 149 G C 0.379 175.263 174.900 -0.026 0.000 0.998 149 G CA 0.185 45.273 45.100 -0.021 0.000 0.621 149 G HN 1.160 nan 8.290 nan 0.000 0.524 150 A N -0.196 122.609 122.820 -0.024 0.000 2.267 150 A HA 0.844 5.162 4.320 -0.003 0.000 0.271 150 A C 0.690 178.251 177.584 -0.039 0.000 1.131 150 A CA 1.021 53.041 52.037 -0.030 0.000 0.818 150 A CB 0.720 19.705 19.000 -0.024 0.000 1.118 150 A HN 1.058 nan 8.150 nan 0.000 0.501 151 S N -2.141 113.531 115.700 -0.047 0.000 2.638 151 S HA 0.696 5.164 4.470 -0.003 0.000 0.302 151 S C -1.066 173.496 174.600 -0.063 0.000 1.096 151 S CA -0.472 57.690 58.200 -0.063 0.000 0.953 151 S CB 1.716 64.873 63.200 -0.071 0.000 1.107 151 S HN 1.047 nan 8.310 nan 0.000 0.503 152 V N 1.466 121.330 119.914 -0.084 0.000 3.012 152 V HA 0.608 4.727 4.120 -0.003 0.000 0.307 152 V C -1.537 174.496 176.094 -0.101 0.000 1.166 152 V CA -0.672 61.580 62.300 -0.080 0.000 0.974 152 V CB 2.205 33.982 31.823 -0.077 0.000 1.040 152 V HN 0.813 nan 8.190 nan 0.000 0.428 153 K N 5.625 125.986 120.400 -0.065 0.000 2.450 153 K HA 0.638 4.957 4.320 -0.003 0.000 0.257 153 K C -1.352 175.263 176.600 0.025 0.000 0.953 153 K CA -0.526 55.735 56.287 -0.043 0.000 0.844 153 K CB 1.349 33.828 32.500 -0.035 0.000 1.103 153 K HN 0.654 nan 8.250 nan 0.000 0.429 154 I N 3.392 123.959 120.570 -0.004 0.000 2.353 154 I HA 0.172 4.340 4.170 -0.003 0.000 0.293 154 I C 0.352 176.590 176.117 0.202 0.000 0.992 154 I CA -0.453 60.890 61.300 0.072 0.000 1.268 154 I CB 1.800 39.817 38.000 0.028 0.000 1.387 154 I HN 0.631 nan 8.210 nan 0.000 0.478 155 S N 4.763 120.585 115.700 0.204 0.000 2.690 155 S HA 0.614 5.083 4.470 -0.003 0.000 0.291 155 S C -0.603 174.028 174.600 0.052 0.000 1.138 155 S CA -0.702 57.520 58.200 0.036 0.000 1.013 155 S CB 1.979 65.162 63.200 -0.028 0.000 1.053 155 S HN 0.777 nan 8.310 nan 0.000 0.539 156 c N 2.369 120.903 118.600 -0.111 0.000 3.027 156 c HA 0.637 5.205 4.570 -0.003 0.000 0.350 156 c C -0.802 173.196 174.090 -0.153 0.000 1.042 156 c CA -0.589 55.687 56.329 -0.088 0.000 1.350 156 c CB -0.370 42.057 42.510 -0.137 0.000 1.809 156 c HN 1.071 nan 8.230 nan 0.000 0.513 157 K N 4.103 124.422 120.400 -0.134 0.000 2.276 157 K HA 0.742 5.061 4.320 -0.003 0.000 0.285 157 K C -0.045 176.497 176.600 -0.097 0.000 1.062 157 K CA 0.162 56.357 56.287 -0.153 0.000 0.918 157 K CB 1.090 33.513 32.500 -0.129 0.000 1.055 157 K HN 0.821 nan 8.250 nan 0.000 0.477 158 A N 3.424 126.179 122.820 -0.108 0.000 2.312 158 A HA 0.665 4.984 4.320 -0.003 0.000 0.326 158 A C -0.762 176.727 177.584 -0.158 0.000 1.172 158 A CA -0.371 51.644 52.037 -0.037 0.000 0.821 158 A CB 0.607 19.686 19.000 0.131 0.000 1.166 158 A HN 0.913 nan 8.150 nan 0.000 0.493 159 S N 0.113 115.747 115.700 -0.110 0.000 2.618 159 S HA 0.746 5.215 4.470 -0.003 0.000 0.277 159 S C 0.439 174.994 174.600 -0.075 0.000 1.138 159 S CA 0.028 58.143 58.200 -0.141 0.000 0.844 159 S CB 1.219 64.363 63.200 -0.093 0.000 1.127 159 S HN 2.588 nan 8.310 nan 0.000 0.474 160 G N 0.029 108.781 108.800 -0.080 0.000 2.143 160 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.249 160 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.249 160 G C -0.289 174.664 174.900 0.089 0.000 0.981 160 G CA 1.032 46.126 45.100 -0.010 0.000 0.665 160 G HN 2.093 nan 8.290 nan 0.000 0.528 161 Y N -2.688 117.561 120.300 -0.085 0.000 2.788 161 Y HA 0.763 5.311 4.550 -0.003 0.000 0.335 161 Y C -0.115 175.798 175.900 0.021 0.000 1.287 161 Y CA -1.029 57.035 58.100 -0.060 0.000 1.068 161 Y CB 0.599 38.949 38.460 -0.184 0.000 1.340 161 Y HN 0.504 nan 8.280 nan 0.000 0.449 162 S N 1.962 117.769 115.700 0.179 0.000 2.423 162 S HA 0.128 4.597 4.470 -0.003 0.000 0.302 162 S C 0.675 175.371 174.600 0.160 0.000 1.143 162 S CA -0.473 57.802 58.200 0.125 0.000 1.080 162 S CB -0.844 62.468 63.200 0.187 0.000 1.081 162 S HN 0.644 nan 8.310 nan 0.000 0.522 163 F N 5.031 124.834 119.950 -0.246 0.000 2.063 163 F HA -0.201 4.325 4.527 -0.003 0.000 0.298 163 F C 2.593 178.417 175.800 0.041 0.000 1.109 163 F CA 2.591 60.459 58.000 -0.220 0.000 1.212 163 F CB -0.955 37.898 39.000 -0.245 0.000 0.973 163 F HN 0.690 nan 8.300 nan 0.000 0.480 164 T N -2.503 112.032 114.554 -0.031 0.000 3.007 164 T HA 0.012 4.361 4.350 -0.003 0.000 0.270 164 T C 2.108 176.659 174.700 -0.248 0.000 1.107 164 T CA 0.762 62.742 62.100 -0.200 0.000 1.118 164 T CB -1.219 67.589 68.868 -0.100 0.000 0.889 164 T HN 0.347 nan 8.240 nan 0.000 0.506 165 G N -0.489 108.267 108.800 -0.072 0.000 2.776 165 G HA2 0.249 4.208 3.960 -0.003 0.000 0.209 165 G HA3 0.249 4.208 3.960 -0.003 0.000 0.209 165 G C -0.203 174.346 174.900 -0.584 0.000 1.145 165 G CA -0.037 44.915 45.100 -0.246 0.000 0.791 165 G HN 0.585 nan 8.290 nan 0.000 0.530 166 Y N -1.964 118.144 120.300 -0.319 0.000 2.581 166 Y HA 0.578 5.127 4.550 -0.003 0.000 0.345 166 Y C -0.467 175.138 175.900 -0.492 0.000 1.036 166 Y CA -1.554 56.353 58.100 -0.321 0.000 1.042 166 Y CB 1.465 39.830 38.460 -0.158 0.000 1.289 166 Y HN -0.090 nan 8.280 nan 0.000 0.471 167 F N 2.507 122.386 119.950 -0.118 0.000 2.375 167 F HA 0.405 4.930 4.527 -0.003 0.000 0.333 167 F C -0.053 175.620 175.800 -0.211 0.000 1.104 167 F CA -0.560 57.296 58.000 -0.240 0.000 1.149 167 F CB 0.615 39.374 39.000 -0.403 0.000 1.190 167 F HN 0.060 nan 8.300 nan 0.000 0.533 168 I N 2.826 123.358 120.570 -0.063 0.000 2.355 168 I HA 0.241 4.409 4.170 -0.003 0.000 0.288 168 I C -0.689 175.252 176.117 -0.292 0.000 0.999 168 I CA -0.734 60.438 61.300 -0.213 0.000 1.163 168 I CB 0.955 38.815 38.000 -0.232 0.000 1.316 168 I HN 0.582 nan 8.210 nan 0.000 0.454 169 N N 5.477 123.973 118.700 -0.339 0.000 2.508 169 N HA 0.504 5.242 4.740 -0.003 0.000 0.285 169 N C -1.288 173.805 175.510 -0.694 0.000 1.144 169 N CA -0.230 52.633 53.050 -0.313 0.000 0.978 169 N CB 1.063 39.550 38.487 -0.000 0.000 1.180 169 N HN 0.356 nan 8.380 nan 0.000 0.484 170 W N 0.306 121.308 121.300 -0.496 0.000 2.736 170 W HA 0.672 5.331 4.660 -0.002 0.000 0.335 170 W C -1.078 175.279 176.519 -0.270 0.000 1.059 170 W CA -0.651 56.489 57.345 -0.342 0.000 1.226 170 W CB 1.266 30.530 29.460 -0.325 0.000 1.416 170 W HN 0.005 nan 8.180 nan 0.000 0.505 171 V N 2.634 122.615 119.914 0.112 0.000 2.686 171 V HA 0.380 4.498 4.120 -0.003 0.000 0.306 171 V C -0.547 175.623 176.094 0.127 0.000 1.065 171 V CA -1.581 60.757 62.300 0.064 0.000 0.894 171 V CB 1.846 33.677 31.823 0.012 0.000 1.004 171 V HN 0.442 nan 8.190 nan 0.000 0.424 172 K N 3.260 123.639 120.400 -0.036 0.000 2.159 172 K HA 0.689 5.007 4.320 -0.003 0.000 0.266 172 K C -0.880 175.633 176.600 -0.146 0.000 0.975 172 K CA -0.707 55.465 56.287 -0.191 0.000 0.865 172 K CB 1.247 33.640 32.500 -0.178 0.000 1.087 172 K HN 0.541 nan 8.250 nan 0.000 0.446 173 K N 3.074 123.370 120.400 -0.173 0.000 2.471 173 K HA 0.353 4.671 4.320 -0.003 0.000 0.252 173 K C -1.517 175.021 176.600 -0.104 0.000 0.938 173 K CA -0.587 55.640 56.287 -0.100 0.000 0.796 173 K CB 1.199 33.715 32.500 0.026 0.000 1.161 173 K HN 0.611 nan 8.250 nan 0.000 0.425 174 N N 1.895 120.556 118.700 -0.066 0.000 2.314 174 N HA 0.123 4.861 4.740 -0.003 0.000 0.304 174 N C 0.293 175.803 175.510 -0.001 0.000 1.073 174 N CA -0.333 52.697 53.050 -0.033 0.000 0.822 174 N CB 2.052 40.531 38.487 -0.013 0.000 1.280 174 N HN 0.624 nan 8.380 nan 0.000 0.489 175 S N 1.659 117.365 115.700 0.009 0.000 2.457 175 S HA -0.236 4.232 4.470 -0.003 0.000 0.269 175 S C 1.279 175.903 174.600 0.041 0.000 1.139 175 S CA 2.420 60.635 58.200 0.025 0.000 1.176 175 S CB -0.234 62.980 63.200 0.023 0.000 1.088 175 S HN 0.815 nan 8.310 nan 0.000 0.443 176 G N 0.482 109.309 108.800 0.045 0.000 3.969 176 G HA2 0.323 4.281 3.960 -0.003 0.000 0.291 176 G HA3 0.323 4.281 3.960 -0.003 0.000 0.291 176 G C -0.370 174.576 174.900 0.076 0.000 1.016 176 G CA -0.432 44.705 45.100 0.061 0.000 0.819 176 G HN 0.259 nan 8.290 nan 0.000 0.493 177 K N 0.361 120.802 120.400 0.068 0.000 2.350 177 K HA 0.534 4.852 4.320 -0.003 0.000 0.241 177 K C -0.197 176.440 176.600 0.062 0.000 0.994 177 K CA -0.757 55.572 56.287 0.069 0.000 0.839 177 K CB 1.430 33.959 32.500 0.048 0.000 1.244 177 K HN -0.008 nan 8.250 nan 0.000 0.443 178 S N 2.705 118.452 115.700 0.079 0.000 2.552 178 S HA 0.100 4.568 4.470 -0.003 0.000 0.289 178 S C -2.214 172.297 174.600 -0.148 0.000 1.304 178 S CA -0.652 57.566 58.200 0.029 0.000 1.063 178 S CB -0.360 62.916 63.200 0.127 0.000 0.848 178 S HN 0.309 nan 8.310 nan 0.000 0.499 179 P HA 0.166 nan 4.420 nan 0.000 0.269 179 P C -0.503 176.609 177.300 -0.314 0.000 1.209 179 P CA -0.084 62.638 63.100 -0.631 0.000 0.776 179 P CB 0.410 31.250 31.700 -1.433 0.000 0.876 180 E N 1.020 121.163 120.200 -0.095 0.000 2.176 180 E HA 0.170 4.518 4.350 -0.003 0.000 0.267 180 E C -1.165 175.573 176.600 0.231 0.000 0.893 180 E CA -0.639 55.877 56.400 0.193 0.000 0.761 180 E CB 1.219 31.093 29.700 0.291 0.000 1.133 180 E HN 0.434 nan 8.360 nan 0.000 0.409 181 W N 5.440 126.887 121.300 0.245 0.000 2.388 181 W HA 0.219 4.878 4.660 -0.002 0.000 0.308 181 W C 0.088 176.653 176.519 0.077 0.000 1.263 181 W CA -0.127 57.336 57.345 0.198 0.000 1.286 181 W CB 0.269 29.914 29.460 0.308 0.000 1.294 181 W HN 0.654 nan 8.180 nan 0.000 0.493 182 I N 5.195 125.467 120.570 -0.496 0.000 2.406 182 I HA 0.174 4.342 4.170 -0.003 0.000 0.249 182 I C 1.566 177.288 176.117 -0.658 0.000 1.122 182 I CA 1.310 62.262 61.300 -0.580 0.000 1.431 182 I CB -0.631 37.099 38.000 -0.450 0.000 1.087 182 I HN 0.618 nan 8.210 nan 0.000 0.424 183 G N -0.551 107.363 108.800 -1.477 0.000 2.359 183 G HA2 0.281 4.240 3.960 -0.003 0.000 0.293 183 G HA3 0.281 4.240 3.960 -0.003 0.000 0.293 183 G C -1.718 172.557 174.900 -1.041 0.000 1.300 183 G CA -0.554 43.520 45.100 -1.709 0.000 0.888 183 G HN 0.349 nan 8.290 nan 0.000 0.541 184 H N -1.344 117.426 119.070 -0.501 0.000 2.985 184 H HA 0.860 5.415 4.556 -0.003 0.000 0.360 184 H C -1.346 173.904 175.328 -0.129 0.000 1.221 184 H CA -1.243 54.605 56.048 -0.333 0.000 1.121 184 H CB 1.454 31.135 29.762 -0.136 0.000 1.854 184 H HN 0.998 nan 8.280 nan 0.000 0.551 185 I N 0.746 121.391 120.570 0.126 0.000 2.545 185 I HA 0.422 4.591 4.170 -0.003 0.000 0.292 185 I C -0.448 175.749 176.117 0.134 0.000 1.040 185 I CA -0.690 60.720 61.300 0.184 0.000 1.068 185 I CB 1.891 39.999 38.000 0.180 0.000 1.251 185 I HN 0.763 nan 8.210 nan 0.000 0.424 186 S N 4.036 119.804 115.700 0.113 0.000 2.510 186 S HA 0.145 4.614 4.470 -0.003 0.000 0.279 186 S C 0.951 175.393 174.600 -0.263 0.000 1.284 186 S CA -0.150 57.918 58.200 -0.220 0.000 1.059 186 S CB 1.003 64.132 63.200 -0.119 0.000 0.901 186 S HN 0.744 nan 8.310 nan 0.000 0.491 187 S N 3.519 118.946 115.700 -0.455 0.000 2.453 187 S HA -0.073 4.395 4.470 -0.003 0.000 0.231 187 S C 2.077 176.456 174.600 -0.369 0.000 1.005 187 S CA 1.096 59.010 58.200 -0.477 0.000 0.949 187 S CB -0.210 62.433 63.200 -0.929 0.000 0.774 187 S HN 0.934 nan 8.310 nan 0.000 0.510 188 S N 0.431 115.805 115.700 -0.543 0.000 2.404 188 S HA 0.062 4.530 4.470 -0.003 0.000 0.223 188 S C 1.492 175.806 174.600 -0.477 0.000 1.040 188 S CA 0.235 58.061 58.200 -0.624 0.000 0.957 188 S CB -0.638 61.920 63.200 -1.070 0.000 0.826 188 S HN 0.652 nan 8.310 nan 0.000 0.491 189 Y N 1.148 121.414 120.300 -0.057 0.000 2.458 189 Y HA 0.600 5.148 4.550 -0.003 0.000 0.254 189 Y C 1.649 177.567 175.900 0.031 0.000 1.120 189 Y CA -0.167 57.930 58.100 -0.004 0.000 1.282 189 Y CB 0.051 38.511 38.460 -0.000 0.000 1.109 189 Y HN 0.374 nan 8.280 nan 0.000 0.526 190 A N 1.397 124.287 122.820 0.117 0.000 2.832 190 A HA -0.221 4.097 4.320 -0.003 0.000 0.280 190 A C 0.562 178.243 177.584 0.162 0.000 1.464 190 A CA 1.163 53.281 52.037 0.135 0.000 0.804 190 A CB -2.438 16.643 19.000 0.135 0.000 1.020 190 A HN 0.464 nan 8.150 nan 0.000 0.563 191 T N -2.014 112.649 114.554 0.182 0.000 2.859 191 T HA 0.772 5.121 4.350 -0.003 0.000 0.281 191 T C -0.107 174.701 174.700 0.181 0.000 1.005 191 T CA 0.058 62.263 62.100 0.176 0.000 1.025 191 T CB 1.930 70.906 68.868 0.181 0.000 0.977 191 T HN 0.811 nan 8.240 nan 0.000 0.458 192 S N 1.000 116.779 115.700 0.132 0.000 2.600 192 S HA 0.752 5.221 4.470 -0.003 0.000 0.300 192 S C -0.496 174.044 174.600 -0.099 0.000 1.087 192 S CA -0.842 57.378 58.200 0.032 0.000 0.965 192 S CB 1.889 65.024 63.200 -0.109 0.000 1.089 192 S HN 0.873 nan 8.310 nan 0.000 0.496 193 T N 2.416 116.820 114.554 -0.251 0.000 2.812 193 T HA 0.555 4.904 4.350 -0.003 0.000 0.282 193 T C -1.493 172.851 174.700 -0.594 0.000 0.990 193 T CA -0.267 61.614 62.100 -0.366 0.000 0.960 193 T CB 0.369 68.912 68.868 -0.542 0.000 0.948 193 T HN 0.428 nan 8.240 nan 0.000 0.438 194 Y N 1.818 121.987 120.300 -0.220 0.000 2.446 194 Y HA 0.448 4.996 4.550 -0.002 0.000 0.338 194 Y C 0.697 176.523 175.900 -0.124 0.000 1.055 194 Y CA -1.211 56.743 58.100 -0.243 0.000 1.101 194 Y CB 1.111 39.443 38.460 -0.213 0.000 1.221 194 Y HN 0.469 nan 8.280 nan 0.000 0.460 195 N N 1.891 120.633 118.700 0.071 0.000 2.483 195 N HA -0.064 4.675 4.740 -0.003 0.000 0.264 195 N C 0.884 176.525 175.510 0.218 0.000 1.197 195 N CA 0.277 53.486 53.050 0.264 0.000 0.927 195 N CB 1.326 40.062 38.487 0.416 0.000 1.065 195 N HN 0.795 nan 8.380 nan 0.000 0.461 196 Q N 3.622 123.516 119.800 0.157 0.000 2.181 196 Q HA -0.132 4.207 4.340 -0.003 0.000 0.205 196 Q C 1.060 177.064 176.000 0.007 0.000 0.980 196 Q CA 1.802 57.647 55.803 0.071 0.000 0.862 196 Q CB 0.113 28.885 28.738 0.057 0.000 0.905 196 Q HN 0.626 nan 8.270 nan 0.000 0.429 197 K N -1.170 119.226 120.400 -0.006 0.000 2.211 197 K HA -0.136 4.183 4.320 -0.003 0.000 0.204 197 K C 0.843 177.176 176.600 -0.444 0.000 1.047 197 K CA 1.130 57.274 56.287 -0.238 0.000 0.935 197 K CB -0.004 32.295 32.500 -0.336 0.000 0.728 197 K HN 0.259 nan 8.250 nan 0.000 0.452 198 F N 0.281 120.224 119.950 -0.012 0.000 2.682 198 F HA 0.195 4.720 4.527 -0.002 0.000 0.308 198 F C 1.820 177.510 175.800 -0.183 0.000 1.093 198 F CA -0.329 57.636 58.000 -0.058 0.000 1.244 198 F CB 0.296 39.291 39.000 -0.008 0.000 1.052 198 F HN -0.194 nan 8.300 nan 0.000 0.573 199 K N 0.996 121.350 120.400 -0.077 0.000 2.152 199 K HA -0.189 4.130 4.320 -0.003 0.000 0.206 199 K C 0.889 177.256 176.600 -0.388 0.000 1.048 199 K CA 1.866 57.956 56.287 -0.328 0.000 0.933 199 K CB -0.172 32.211 32.500 -0.196 0.000 0.721 199 K HN 0.349 nan 8.250 nan 0.000 0.447 200 N N -0.391 118.170 118.700 -0.232 0.000 2.353 200 N HA -0.053 4.686 4.740 -0.003 0.000 0.185 200 N C 1.230 176.632 175.510 -0.180 0.000 1.098 200 N CA 0.168 53.095 53.050 -0.206 0.000 0.872 200 N CB 0.365 38.765 38.487 -0.145 0.000 0.970 200 N HN 0.010 nan 8.380 nan 0.000 0.467 201 K N 0.821 121.132 120.400 -0.148 0.000 2.244 201 K HA 0.328 4.647 4.320 -0.003 0.000 0.200 201 K C -0.110 176.407 176.600 -0.139 0.000 1.052 201 K CA 0.236 56.474 56.287 -0.083 0.000 0.980 201 K CB 0.449 32.983 32.500 0.055 0.000 0.838 201 K HN 0.054 nan 8.250 nan 0.000 0.481 202 A N -0.038 122.648 122.820 -0.224 0.000 2.355 202 A HA 0.826 5.144 4.320 -0.003 0.000 0.324 202 A C -1.275 176.012 177.584 -0.495 0.000 1.117 202 A CA -0.436 51.415 52.037 -0.310 0.000 0.785 202 A CB 1.662 20.521 19.000 -0.234 0.000 1.254 202 A HN 0.229 nan 8.150 nan 0.000 0.453 203 A N 1.573 124.157 122.820 -0.393 0.000 2.414 203 A HA 0.694 5.012 4.320 -0.003 0.000 0.286 203 A C -0.901 176.603 177.584 -0.133 0.000 1.073 203 A CA -0.423 51.432 52.037 -0.302 0.000 0.727 203 A CB 0.380 19.260 19.000 -0.200 0.000 1.215 203 A HN 0.681 nan 8.150 nan 0.000 0.430 204 F N 1.857 121.863 119.950 0.095 0.000 2.385 204 F HA 0.641 5.166 4.527 -0.002 0.000 0.336 204 F C 1.161 177.022 175.800 0.101 0.000 1.100 204 F CA -0.176 57.840 58.000 0.027 0.000 1.116 204 F CB 2.268 41.287 39.000 0.032 0.000 1.166 204 F HN 0.619 nan 8.300 nan 0.000 0.511 205 T N -0.723 114.052 114.554 0.368 0.000 2.883 205 T HA 0.764 5.113 4.350 -0.003 0.000 0.296 205 T C -0.823 174.123 174.700 0.409 0.000 1.117 205 T CA -0.925 61.367 62.100 0.320 0.000 1.006 205 T CB 1.687 70.692 68.868 0.228 0.000 1.191 205 T HN 0.595 nan 8.240 nan 0.000 0.508 206 V N -1.660 118.467 119.914 0.355 0.000 2.962 206 V HA 0.850 4.968 4.120 -0.003 0.000 0.313 206 V C -1.644 174.657 176.094 0.344 0.000 1.099 206 V CA -0.871 61.665 62.300 0.394 0.000 0.971 206 V CB 2.020 34.067 31.823 0.373 0.000 1.028 206 V HN 1.020 nan 8.190 nan 0.000 0.430 207 D N 1.685 122.265 120.400 0.300 0.000 2.454 207 D HA 0.411 5.050 4.640 -0.003 0.000 0.247 207 D C 0.886 177.179 176.300 -0.013 0.000 1.129 207 D CA -0.061 54.042 54.000 0.171 0.000 0.877 207 D CB 2.087 43.034 40.800 0.245 0.000 1.082 207 D HN 0.660 nan 8.370 nan 0.000 0.537 208 T N 1.037 115.634 114.554 0.071 0.000 2.788 208 T HA -0.147 4.201 4.350 -0.003 0.000 0.268 208 T C 1.867 176.506 174.700 -0.102 0.000 1.044 208 T CA 1.918 64.045 62.100 0.046 0.000 1.139 208 T CB 0.053 68.997 68.868 0.127 0.000 0.867 208 T HN 0.532 nan 8.240 nan 0.000 0.454 209 S N 1.460 117.121 115.700 -0.065 0.000 2.428 209 S HA -0.047 4.422 4.470 -0.003 0.000 0.230 209 S C 2.002 176.526 174.600 -0.125 0.000 1.014 209 S CA 1.154 59.311 58.200 -0.072 0.000 0.957 209 S CB -0.316 62.866 63.200 -0.031 0.000 0.784 209 S HN 0.527 nan 8.310 nan 0.000 0.499 210 S N -0.020 115.581 115.700 -0.165 0.000 2.557 210 S HA 0.346 4.815 4.470 -0.003 0.000 0.223 210 S C 0.460 174.828 174.600 -0.386 0.000 0.969 210 S CA 0.136 58.218 58.200 -0.197 0.000 0.927 210 S CB -0.435 62.707 63.200 -0.097 0.000 0.806 210 S HN 0.406 nan 8.310 nan 0.000 0.489 211 S N 1.080 116.375 115.700 -0.674 0.000 3.559 211 S HA -0.125 4.343 4.470 -0.003 0.000 0.369 211 S C -0.102 173.814 174.600 -1.141 0.000 0.987 211 S CA 1.008 58.387 58.200 -1.368 0.000 1.187 211 S CB -2.058 60.677 63.200 -0.774 0.000 0.914 211 S HN 0.784 nan 8.310 nan 0.000 0.480 212 T N 1.321 115.372 114.554 -0.839 0.000 2.881 212 T HA 0.705 5.053 4.350 -0.003 0.000 0.290 212 T C -0.024 174.500 174.700 -0.292 0.000 1.000 212 T CA 0.070 61.883 62.100 -0.479 0.000 0.978 212 T CB 1.866 70.457 68.868 -0.462 0.000 0.997 212 T HN 0.537 nan 8.240 nan 0.000 0.443 213 A N 2.874 125.587 122.820 -0.179 0.000 2.325 213 A HA 0.931 5.249 4.320 -0.003 0.000 0.333 213 A C -1.206 176.302 177.584 -0.128 0.000 1.155 213 A CA -0.574 51.498 52.037 0.058 0.000 0.814 213 A CB 0.514 19.663 19.000 0.249 0.000 1.206 213 A HN 0.709 nan 8.150 nan 0.000 0.482 214 F N 0.297 120.451 119.950 0.340 0.000 2.563 214 F HA 0.674 5.200 4.527 -0.002 0.000 0.316 214 F C 0.002 175.740 175.800 -0.102 0.000 1.076 214 F CA -0.519 57.578 58.000 0.162 0.000 0.921 214 F CB 2.439 41.476 39.000 0.063 0.000 1.209 214 F HN 0.541 nan 8.300 nan 0.000 0.462 215 M N 3.123 122.514 119.600 -0.348 0.000 2.197 215 M HA 0.355 4.833 4.480 -0.003 0.000 0.301 215 M C -1.488 174.614 176.300 -0.331 0.000 0.987 215 M CA -0.410 54.539 55.300 -0.584 0.000 0.921 215 M CB 1.777 33.471 32.600 -1.510 0.000 1.569 215 M HN 0.750 nan 8.290 nan 0.000 0.431 216 Q N 5.065 124.738 119.800 -0.211 0.000 2.278 216 Q HA 0.541 4.880 4.340 -0.003 0.000 0.257 216 Q C -1.890 173.975 176.000 -0.225 0.000 0.928 216 Q CA -0.508 55.182 55.803 -0.188 0.000 0.932 216 Q CB 1.172 29.826 28.738 -0.139 0.000 1.221 216 Q HN 0.801 nan 8.270 nan 0.000 0.434 217 L N 4.994 126.083 121.223 -0.224 0.000 2.296 217 L HA 0.482 4.821 4.340 -0.003 0.000 0.286 217 L C 0.033 176.820 176.870 -0.138 0.000 1.023 217 L CA -0.802 53.918 54.840 -0.200 0.000 0.812 217 L CB 1.186 43.090 42.059 -0.259 0.000 1.223 217 L HN 0.715 nan 8.230 nan 0.000 0.421 218 N N 0.375 119.006 118.700 -0.115 0.000 2.402 218 N HA 0.282 5.021 4.740 -0.003 0.000 0.294 218 N C -0.369 175.101 175.510 -0.067 0.000 1.203 218 N CA -0.616 52.380 53.050 -0.091 0.000 0.838 218 N CB 1.874 40.301 38.487 -0.100 0.000 1.306 218 N HN 0.512 nan 8.380 nan 0.000 0.510 219 S N -0.544 115.122 115.700 -0.056 0.000 3.631 219 S HA -0.139 4.330 4.470 -0.003 0.000 0.366 219 S C -0.073 174.510 174.600 -0.029 0.000 0.993 219 S CA -0.116 58.058 58.200 -0.043 0.000 1.167 219 S CB -1.436 61.735 63.200 -0.048 0.000 0.909 219 S HN 0.484 nan 8.310 nan 0.000 0.478 220 L N 2.302 123.510 121.223 -0.025 0.000 2.453 220 L HA 0.415 4.753 4.340 -0.003 0.000 0.272 220 L C 1.368 178.239 176.870 0.002 0.000 1.182 220 L CA 1.077 55.912 54.840 -0.007 0.000 0.858 220 L CB 0.074 42.129 42.059 -0.007 0.000 1.120 220 L HN 0.697 nan 8.230 nan 0.000 0.474 221 T N -1.610 112.953 114.554 0.015 0.000 2.858 221 T HA 0.381 4.729 4.350 -0.003 0.000 0.285 221 T C 1.103 175.822 174.700 0.031 0.000 1.052 221 T CA 0.020 62.130 62.100 0.016 0.000 1.009 221 T CB 1.148 70.022 68.868 0.009 0.000 1.241 221 T HN 0.493 nan 8.240 nan 0.000 0.542 222 S N -0.349 115.367 115.700 0.027 0.000 2.419 222 S HA -0.110 4.358 4.470 -0.003 0.000 0.233 222 S C 1.524 176.150 174.600 0.044 0.000 1.016 222 S CA 1.117 59.336 58.200 0.033 0.000 0.974 222 S CB -0.766 62.448 63.200 0.023 0.000 0.786 222 S HN 0.738 nan 8.310 nan 0.000 0.492 223 E N 1.608 121.833 120.200 0.042 0.000 2.265 223 E HA -0.046 4.303 4.350 -0.003 0.000 0.196 223 E C 1.266 177.923 176.600 0.094 0.000 0.996 223 E CA 1.044 57.475 56.400 0.053 0.000 0.832 223 E CB -0.223 29.498 29.700 0.034 0.000 0.756 223 E HN 0.581 nan 8.360 nan 0.000 0.491 224 D N -0.311 120.157 120.400 0.114 0.000 2.347 224 D HA 0.015 4.654 4.640 -0.003 0.000 0.213 224 D C -0.030 176.406 176.300 0.228 0.000 0.985 224 D CA 0.279 54.399 54.000 0.199 0.000 0.879 224 D CB 0.053 40.947 40.800 0.156 0.000 0.919 224 D HN -0.053 nan 8.370 nan 0.000 0.526 225 S N 0.652 116.431 115.700 0.133 0.000 2.546 225 S HA 0.394 4.862 4.470 -0.003 0.000 0.290 225 S C 0.330 174.963 174.600 0.055 0.000 1.262 225 S CA -0.132 58.131 58.200 0.106 0.000 1.083 225 S CB 0.790 64.027 63.200 0.061 0.000 0.859 225 S HN 0.370 nan 8.310 nan 0.000 0.495 226 A N 3.478 126.310 122.820 0.020 0.000 2.452 226 A HA 0.522 4.840 4.320 -0.003 0.000 0.294 226 A C -1.983 175.467 177.584 -0.224 0.000 1.010 226 A CA -0.999 50.935 52.037 -0.171 0.000 0.613 226 A CB 0.497 19.265 19.000 -0.387 0.000 1.363 226 A HN 0.549 nan 8.150 nan 0.000 0.463 227 D N 0.326 120.559 120.400 -0.278 0.000 2.256 227 D HA 0.586 5.225 4.640 -0.003 0.000 0.250 227 D C -1.289 174.719 176.300 -0.486 0.000 1.093 227 D CA 1.020 54.853 54.000 -0.279 0.000 0.882 227 D CB 0.598 41.278 40.800 -0.200 0.000 1.185 227 D HN 0.343 nan 8.370 nan 0.000 0.437 228 Y N 1.121 121.321 120.300 -0.166 0.000 2.376 228 Y HA 0.382 4.930 4.550 -0.003 0.000 0.340 228 Y C -0.528 175.274 175.900 -0.163 0.000 0.965 228 Y CA -0.905 57.175 58.100 -0.033 0.000 1.078 228 Y CB 1.263 39.770 38.460 0.079 0.000 1.193 228 Y HN 0.251 nan 8.280 nan 0.000 0.452 229 Y N 1.493 121.944 120.300 0.252 0.000 2.429 229 Y HA 0.532 5.080 4.550 -0.003 0.000 0.342 229 Y C 0.129 175.914 175.900 -0.192 0.000 1.004 229 Y CA -1.417 56.743 58.100 0.100 0.000 1.075 229 Y CB 1.344 39.923 38.460 0.198 0.000 1.214 229 Y HN 0.733 nan 8.280 nan 0.000 0.455 230 c N 1.211 119.573 118.600 -0.397 0.000 2.405 230 c HA 0.954 5.523 4.570 -0.003 0.000 0.365 230 c C -0.398 173.335 174.090 -0.596 0.000 1.233 230 c CA -1.001 54.718 56.329 -1.016 0.000 2.230 230 c CB 0.024 41.713 42.510 -1.368 0.000 2.443 230 c HN 0.576 nan 8.230 nan 0.000 0.556 231 V N 3.001 122.503 119.914 -0.687 0.000 2.711 231 V HA 0.518 4.636 4.120 -0.003 0.000 0.304 231 V C -0.089 175.750 176.094 -0.425 0.000 1.097 231 V CA -0.562 61.344 62.300 -0.656 0.000 0.906 231 V CB 1.264 32.416 31.823 -1.118 0.000 1.015 231 V HN 1.044 nan 8.190 nan 0.000 0.427 232 R N 2.473 122.798 120.500 -0.290 0.000 2.539 232 R HA 0.691 5.030 4.340 -0.003 0.000 0.275 232 R C 0.034 176.269 176.300 -0.108 0.000 1.077 232 R CA 0.283 56.273 56.100 -0.183 0.000 1.097 232 R CB 1.236 31.390 30.300 -0.244 0.000 1.018 232 R HN 1.037 nan 8.270 nan 0.000 0.483 233 S N 1.335 117.058 115.700 0.038 0.000 2.579 233 S HA 0.752 5.220 4.470 -0.003 0.000 0.272 233 S C -0.417 174.374 174.600 0.318 0.000 1.141 233 S CA -0.487 57.769 58.200 0.093 0.000 0.843 233 S CB 2.146 65.377 63.200 0.052 0.000 1.122 233 S HN 0.734 nan 8.310 nan 0.000 0.468 234 G N 0.922 109.875 108.800 0.255 0.000 3.259 234 G HA2 0.617 4.576 3.960 -0.003 0.000 0.178 234 G HA3 0.617 4.576 3.960 -0.003 0.000 0.178 234 G C -1.387 173.634 174.900 0.202 0.000 1.129 234 G CA -0.750 44.461 45.100 0.186 0.000 0.816 234 G HN 0.705 nan 8.290 nan 0.000 0.634 235 N N -0.914 117.774 118.700 -0.020 0.000 2.328 235 N HA 0.535 5.274 4.740 -0.003 0.000 0.299 235 N C -0.401 175.029 175.510 -0.133 0.000 1.179 235 N CA -0.372 52.543 53.050 -0.225 0.000 0.793 235 N CB 1.706 39.712 38.487 -0.802 0.000 1.366 235 N HN 0.511 nan 8.380 nan 0.000 0.493 236 Y N -0.177 120.245 120.300 0.203 0.000 2.865 236 Y HA -0.386 4.162 4.550 -0.002 0.000 0.468 236 Y C 1.906 177.948 175.900 0.236 0.000 1.176 236 Y CA 0.846 59.021 58.100 0.126 0.000 2.599 236 Y CB -1.305 37.187 38.460 0.053 0.000 1.207 236 Y HN 0.616 nan 8.280 nan 0.000 0.627 237 E N 0.663 121.061 120.200 0.330 0.000 2.171 237 E HA -0.211 4.137 4.350 -0.003 0.000 0.197 237 E C 0.917 177.781 176.600 0.440 0.000 0.997 237 E CA 1.560 58.144 56.400 0.307 0.000 0.810 237 E CB -0.256 29.540 29.700 0.159 0.000 0.738 237 E HN 0.554 nan 8.360 nan 0.000 0.467 238 E N -0.410 119.975 120.200 0.309 0.000 2.394 238 E HA -0.042 4.306 4.350 -0.003 0.000 0.191 238 E C 0.582 177.271 176.600 0.148 0.000 1.044 238 E CA -0.279 56.242 56.400 0.201 0.000 0.939 238 E CB 0.181 30.009 29.700 0.214 0.000 1.089 238 E HN 0.277 nan 8.360 nan 0.000 0.456 239 Y N 1.773 122.094 120.300 0.035 0.000 2.274 239 Y HA -0.076 4.472 4.550 -0.003 0.000 0.290 239 Y C 1.029 176.645 175.900 -0.473 0.000 1.145 239 Y CA 0.466 58.505 58.100 -0.102 0.000 1.203 239 Y CB -0.097 38.408 38.460 0.075 0.000 0.984 239 Y HN -0.010 nan 8.280 nan 0.000 0.533 240 A N 0.588 122.896 122.820 -0.854 0.000 2.351 240 A HA 0.311 4.629 4.320 -0.003 0.000 0.257 240 A C 0.234 177.486 177.584 -0.555 0.000 1.087 240 A CA -0.572 50.740 52.037 -1.207 0.000 0.798 240 A CB -0.077 18.133 19.000 -1.316 0.000 1.033 240 A HN 0.340 nan 8.150 nan 0.000 0.488 241 M N 1.873 121.220 119.600 -0.422 0.000 2.284 241 M HA 0.005 4.484 4.480 -0.003 0.000 0.351 241 M C 0.361 176.633 176.300 -0.047 0.000 1.443 241 M CA 0.254 55.446 55.300 -0.181 0.000 1.031 241 M CB 0.211 32.687 32.600 -0.207 0.000 1.893 241 M HN 0.939 nan 8.290 nan 0.000 0.456 242 D N 2.183 122.512 120.400 -0.120 0.000 3.161 242 D HA 0.012 4.651 4.640 -0.003 0.000 0.287 242 D C -0.418 175.764 176.300 -0.198 0.000 1.343 242 D CA 0.662 54.543 54.000 -0.198 0.000 1.070 242 D CB -0.144 40.433 40.800 -0.371 0.000 1.188 242 D HN 0.468 nan 8.370 nan 0.000 0.409 243 Y N -0.372 119.915 120.300 -0.021 0.000 2.320 243 Y HA 0.431 4.979 4.550 -0.003 0.000 0.334 243 Y C -0.405 175.499 175.900 0.006 0.000 1.055 243 Y CA -1.079 57.045 58.100 0.040 0.000 1.143 243 Y CB 0.959 39.373 38.460 -0.076 0.000 1.193 243 Y HN -0.035 nan 8.280 nan 0.000 0.477 244 W N 1.496 122.828 121.300 0.054 0.000 2.512 244 W HA 0.625 5.284 4.660 -0.003 0.000 0.335 244 W C 0.529 177.080 176.519 0.053 0.000 1.088 244 W CA -1.042 56.301 57.345 -0.004 0.000 1.236 244 W CB 1.020 30.424 29.460 -0.094 0.000 1.307 244 W HN 0.661 nan 8.180 nan 0.000 0.567 245 G N 1.249 110.209 108.800 0.266 0.000 2.651 245 G HA2 0.137 4.095 3.960 -0.003 0.000 0.260 245 G HA3 0.137 4.095 3.960 -0.003 0.000 0.260 245 G C 0.712 175.809 174.900 0.329 0.000 1.216 245 G CA -0.382 44.841 45.100 0.205 0.000 0.913 245 G HN 0.557 nan 8.290 nan 0.000 0.535 246 Q N -0.243 119.676 119.800 0.198 0.000 2.435 246 Q HA 0.232 4.570 4.340 -0.003 0.000 0.207 246 Q C 0.829 176.917 176.000 0.148 0.000 0.956 246 Q CA 1.088 57.002 55.803 0.185 0.000 0.917 246 Q CB -0.253 28.541 28.738 0.094 0.000 0.997 246 Q HN 1.809 nan 8.270 nan 0.000 0.497 247 G N -0.055 108.734 108.800 -0.018 0.000 2.675 247 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.686 247 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.686 247 G C -0.978 173.791 174.900 -0.218 0.000 1.215 247 G CA -0.290 44.499 45.100 -0.517 0.000 0.777 247 G HN 0.183 nan 8.290 nan 0.000 0.638 248 T N 0.890 115.324 114.554 -0.199 0.000 2.949 248 T HA 0.590 4.938 4.350 -0.003 0.000 0.300 248 T C 0.220 174.930 174.700 0.017 0.000 0.988 248 T CA 0.288 62.374 62.100 -0.023 0.000 0.993 248 T CB 1.502 70.415 68.868 0.075 0.000 0.984 248 T HN 1.265 nan 8.240 nan 0.000 0.442 249 S N 2.895 118.599 115.700 0.007 0.000 2.528 249 S HA 0.494 4.963 4.470 -0.003 0.000 0.277 249 S C -0.152 174.501 174.600 0.088 0.000 1.297 249 S CA -0.406 57.813 58.200 0.032 0.000 1.052 249 S CB 0.110 63.316 63.200 0.010 0.000 0.917 249 S HN 0.490 nan 8.310 nan 0.000 0.492 250 V N 5.505 125.506 119.914 0.145 0.000 2.444 250 V HA 0.446 4.564 4.120 -0.003 0.000 0.294 250 V C -0.174 175.985 176.094 0.108 0.000 1.022 250 V CA -0.687 61.697 62.300 0.140 0.000 0.850 250 V CB 1.932 33.881 31.823 0.211 0.000 0.992 250 V HN 0.946 nan 8.190 nan 0.000 0.426 251 T N 4.247 118.840 114.554 0.066 0.000 2.786 251 T HA 0.486 4.835 4.350 -0.003 0.000 0.283 251 T C -0.300 174.424 174.700 0.041 0.000 0.992 251 T CA -0.417 61.713 62.100 0.050 0.000 0.954 251 T CB 1.569 70.457 68.868 0.034 0.000 0.934 251 T HN 0.318 nan 8.240 nan 0.000 0.440 252 V N 4.349 124.288 119.914 0.042 0.000 2.348 252 V HA 0.419 4.538 4.120 -0.003 0.000 0.270 252 V C 0.775 176.882 176.094 0.022 0.000 1.037 252 V CA -0.641 61.677 62.300 0.030 0.000 0.872 252 V CB 0.484 32.328 31.823 0.034 0.000 1.002 252 V HN 1.063 nan 8.190 nan 0.000 0.464 253 S N 0.000 115.709 115.700 0.015 0.000 2.498 253 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 253 S CA 0.000 58.207 58.200 0.011 0.000 1.107 253 S CB 0.000 63.206 63.200 0.010 0.000 0.593 253 S HN 0.000 nan 8.310 nan 0.000 0.517