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 2fx8_1_J DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKRPGSSVTV ScKASGGSFS TYALSWVRQA PGRGLEWMGG DATA SEQUENCE VPLLTITNYA PRFQGRITIT ADRSTSTAYL ELRPEDTAVY YcAREGTTGF DATA SEQUENCE AHWGQGTLVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.921 176.000 -0.132 0.000 1.003 1 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 1 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 2 V N 1.941 121.690 119.914 -0.275 0.000 2.435 2 V HA 0.577 4.697 4.120 -0.000 0.000 0.290 2 V C -0.260 175.731 176.094 -0.171 0.000 1.030 2 V CA -0.505 61.579 62.300 -0.360 0.000 0.881 2 V CB 1.569 32.860 31.823 -0.887 0.000 0.983 2 V HN 0.786 nan 8.190 nan 0.000 0.445 3 Q N 4.167 123.910 119.800 -0.094 0.000 2.325 3 Q HA 0.630 4.970 4.340 -0.000 0.000 0.270 3 Q C -1.771 174.217 176.000 -0.021 0.000 1.020 3 Q CA -0.563 55.223 55.803 -0.028 0.000 0.785 3 Q CB 1.705 30.431 28.738 -0.019 0.000 1.259 3 Q HN 0.737 nan 8.270 nan 0.000 0.452 4 L N 4.189 125.418 121.223 0.010 0.000 2.305 4 L HA 0.587 4.927 4.340 -0.000 0.000 0.284 4 L C -0.898 175.982 176.870 0.017 0.000 1.013 4 L CA -1.013 53.826 54.840 -0.000 0.000 0.819 4 L CB 1.742 43.795 42.059 -0.009 0.000 1.227 4 L HN 0.381 nan 8.230 nan 0.000 0.417 5 V N 3.608 123.521 119.914 -0.001 0.000 2.378 5 V HA 0.337 4.457 4.120 -0.000 0.000 0.288 5 V C -0.034 176.070 176.094 0.016 0.000 1.016 5 V CA -0.592 61.715 62.300 0.012 0.000 0.840 5 V CB 1.632 33.454 31.823 -0.000 0.000 0.994 5 V HN 0.763 nan 8.190 nan 0.000 0.431 6 Q N 1.772 121.599 119.800 0.045 0.000 2.199 6 Q HA 0.545 4.885 4.340 -0.000 0.000 0.232 6 Q C 0.309 176.341 176.000 0.052 0.000 0.969 6 Q CA -0.574 55.273 55.803 0.073 0.000 0.925 6 Q CB 1.726 30.535 28.738 0.117 0.000 1.198 6 Q HN 0.873 nan 8.270 nan 0.000 0.494 7 S N -0.445 115.291 115.700 0.059 0.000 2.624 7 S HA 0.451 4.921 4.470 -0.000 0.000 0.263 7 S C 0.454 175.067 174.600 0.023 0.000 1.287 7 S CA -0.658 57.562 58.200 0.034 0.000 0.990 7 S CB 0.637 63.858 63.200 0.034 0.000 0.950 7 S HN 0.708 nan 8.310 nan 0.000 0.561 8 G N -0.267 108.537 108.800 0.007 0.000 2.634 8 G HA2 0.492 4.452 3.960 -0.000 0.000 0.255 8 G HA3 0.492 4.452 3.960 -0.000 0.000 0.255 8 G C 0.243 175.136 174.900 -0.012 0.000 1.205 8 G CA -0.477 44.621 45.100 -0.003 0.000 0.884 8 G HN 1.187 nan 8.290 nan 0.000 0.549 9 A N -0.154 122.655 122.820 -0.019 0.000 2.520 9 A HA 0.456 4.776 4.320 -0.000 0.000 0.235 9 A C 0.423 177.988 177.584 -0.031 0.000 1.065 9 A CA 0.346 52.368 52.037 -0.025 0.000 0.764 9 A CB 0.161 19.140 19.000 -0.035 0.000 1.002 9 A HN 0.642 nan 8.150 nan 0.000 0.502 10 E N 0.228 120.409 120.200 -0.031 0.000 2.340 10 E HA 0.525 4.875 4.350 -0.000 0.000 0.273 10 E C -1.686 174.906 176.600 -0.014 0.000 0.891 10 E CA -0.816 55.565 56.400 -0.031 0.000 0.757 10 E CB 2.266 31.936 29.700 -0.050 0.000 1.231 10 E HN 0.312 nan 8.360 nan 0.000 0.439 11 V N 2.874 122.789 119.914 0.002 0.000 2.376 11 V HA 0.339 4.459 4.120 -0.000 0.000 0.287 11 V C -0.384 175.745 176.094 0.059 0.000 1.015 11 V CA -0.772 61.557 62.300 0.048 0.000 0.834 11 V CB 1.314 33.172 31.823 0.059 0.000 1.001 11 V HN 0.444 nan 8.190 nan 0.000 0.428 12 K N 3.662 124.102 120.400 0.067 0.000 2.318 12 K HA 0.638 4.958 4.320 -0.000 0.000 0.249 12 K C -0.437 176.201 176.600 0.063 0.000 0.942 12 K CA -0.857 55.455 56.287 0.043 0.000 0.808 12 K CB 2.844 35.345 32.500 0.001 0.000 1.189 12 K HN 0.515 nan 8.250 nan 0.000 0.428 13 R N 1.469 121.994 120.500 0.041 0.000 2.500 13 R HA 0.303 4.643 4.340 -0.000 0.000 0.275 13 R C -2.200 174.111 176.300 0.019 0.000 1.051 13 R CA -1.749 54.371 56.100 0.032 0.000 1.088 13 R CB 0.485 30.796 30.300 0.019 0.000 1.063 13 R HN 0.237 nan 8.270 nan 0.000 0.511 14 P HA -0.017 nan 4.420 nan 0.000 0.265 14 P C 0.280 177.581 177.300 0.002 0.000 1.193 14 P CA 0.984 64.091 63.100 0.011 0.000 0.765 14 P CB 0.697 32.401 31.700 0.006 0.000 0.823 15 G N 1.551 110.351 108.800 0.001 0.000 2.213 15 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.236 15 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.236 15 G C 0.506 175.397 174.900 -0.013 0.000 0.991 15 G CA 0.309 45.406 45.100 -0.006 0.000 0.629 15 G HN 0.775 nan 8.290 nan 0.000 0.517 16 S N -0.491 115.200 115.700 -0.014 0.000 2.671 16 S HA 0.819 5.289 4.470 -0.000 0.000 0.272 16 S C 0.186 174.761 174.600 -0.042 0.000 1.174 16 S CA 0.546 58.731 58.200 -0.025 0.000 1.004 16 S CB 1.933 65.121 63.200 -0.020 0.000 1.077 16 S HN 0.862 nan 8.310 nan 0.000 0.553 17 S N -0.510 115.156 115.700 -0.056 0.000 2.542 17 S HA 0.719 5.189 4.470 -0.000 0.000 0.293 17 S C -1.216 173.322 174.600 -0.103 0.000 1.089 17 S CA -0.674 57.475 58.200 -0.084 0.000 0.961 17 S CB 1.597 64.746 63.200 -0.085 0.000 1.062 17 S HN 0.838 nan 8.310 nan 0.000 0.483 18 V N 2.484 122.309 119.914 -0.149 0.000 2.735 18 V HA 0.784 4.904 4.120 -0.000 0.000 0.310 18 V C -1.084 174.878 176.094 -0.221 0.000 1.061 18 V CA -0.110 62.084 62.300 -0.176 0.000 0.913 18 V CB 2.264 33.958 31.823 -0.215 0.000 1.005 18 V HN 0.916 nan 8.190 nan 0.000 0.428 19 T N 5.451 119.895 114.554 -0.184 0.000 2.840 19 T HA 0.595 4.945 4.350 -0.000 0.000 0.287 19 T C -0.841 173.772 174.700 -0.146 0.000 0.991 19 T CA -0.322 61.672 62.100 -0.177 0.000 0.964 19 T CB 1.445 70.246 68.868 -0.111 0.000 0.954 19 T HN 0.553 nan 8.240 nan 0.000 0.438 20 V N 3.528 123.303 119.914 -0.232 0.000 2.513 20 V HA 0.684 4.804 4.120 -0.000 0.000 0.299 20 V C 0.354 176.432 176.094 -0.027 0.000 1.035 20 V CA -0.843 61.359 62.300 -0.163 0.000 0.889 20 V CB 1.820 33.464 31.823 -0.298 0.000 0.988 20 V HN 1.042 nan 8.190 nan 0.000 0.440 21 S N 2.667 118.417 115.700 0.083 0.000 2.638 21 S HA 0.654 5.124 4.470 -0.000 0.000 0.298 21 S C -0.544 174.121 174.600 0.108 0.000 1.111 21 S CA -0.719 57.482 58.200 0.001 0.000 1.027 21 S CB 1.733 64.898 63.200 -0.058 0.000 1.064 21 S HN 0.914 nan 8.310 nan 0.000 0.525 22 c N 2.704 121.306 118.600 0.004 0.000 2.660 22 c HA 0.661 5.231 4.570 -0.000 0.000 0.336 22 c C -0.630 173.400 174.090 -0.100 0.000 1.058 22 c CA -0.601 55.733 56.329 0.008 0.000 1.368 22 c CB -0.318 42.184 42.510 -0.012 0.000 1.884 22 c HN 1.062 nan 8.230 nan 0.000 0.454 23 K N 4.228 124.567 120.400 -0.101 0.000 2.276 23 K HA 0.723 5.043 4.320 -0.000 0.000 0.285 23 K C -0.106 176.429 176.600 -0.109 0.000 1.062 23 K CA 0.149 56.352 56.287 -0.140 0.000 0.918 23 K CB 1.013 33.449 32.500 -0.107 0.000 1.055 23 K HN 0.811 nan 8.250 nan 0.000 0.477 24 A N 3.127 125.860 122.820 -0.145 0.000 2.312 24 A HA 0.589 4.909 4.320 -0.000 0.000 0.326 24 A C -0.839 176.694 177.584 -0.084 0.000 1.172 24 A CA -0.632 51.362 52.037 -0.071 0.000 0.821 24 A CB 1.267 20.299 19.000 0.054 0.000 1.166 24 A HN 0.633 nan 8.150 nan 0.000 0.493 25 S N 0.879 116.547 115.700 -0.055 0.000 2.647 25 S HA 0.746 5.216 4.470 -0.000 0.000 0.300 25 S C -0.201 174.371 174.600 -0.047 0.000 1.129 25 S CA 0.505 58.675 58.200 -0.049 0.000 1.029 25 S CB 0.696 63.870 63.200 -0.044 0.000 1.007 25 S HN 2.621 nan 8.310 nan 0.000 0.484 26 G N 2.596 111.378 108.800 -0.030 0.000 2.576 26 G HA2 0.451 4.411 3.960 -0.000 0.000 0.686 26 G HA3 0.451 4.411 3.960 -0.000 0.000 0.686 26 G C 0.434 175.323 174.900 -0.019 0.000 1.242 26 G CA -0.226 44.851 45.100 -0.038 0.000 0.819 26 G HN 1.977 nan 8.290 nan 0.000 0.655 27 G N -0.284 108.510 108.800 -0.009 0.000 2.622 27 G HA2 0.211 4.171 3.960 -0.000 0.000 0.272 27 G HA3 0.211 4.171 3.960 -0.000 0.000 0.272 27 G C 0.696 175.670 174.900 0.124 0.000 1.308 27 G CA 0.966 46.089 45.100 0.038 0.000 0.919 27 G HN 2.342 nan 8.290 nan 0.000 0.565 28 S N -0.912 114.932 115.700 0.241 0.000 2.480 28 S HA 0.592 5.062 4.470 -0.000 0.000 0.286 28 S C 0.773 175.557 174.600 0.307 0.000 1.180 28 S CA 0.454 58.804 58.200 0.249 0.000 1.075 28 S CB 0.931 64.247 63.200 0.194 0.000 0.996 28 S HN 1.153 nan 8.310 nan 0.000 0.487 29 F N 4.597 124.600 119.950 0.089 0.000 2.220 29 F HA 0.081 4.608 4.527 -0.000 0.000 0.290 29 F C 2.400 178.232 175.800 0.053 0.000 1.080 29 F CA 1.637 59.678 58.000 0.068 0.000 1.318 29 F CB -0.617 38.399 39.000 0.026 0.000 1.063 29 F HN 0.686 nan 8.300 nan 0.000 0.498 30 S N -1.127 114.544 115.700 -0.049 0.000 2.447 30 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 30 S C 1.667 176.137 174.600 -0.216 0.000 1.006 30 S CA 1.188 59.282 58.200 -0.177 0.000 0.957 30 S CB -1.409 61.799 63.200 0.014 0.000 0.773 30 S HN 0.547 nan 8.310 nan 0.000 0.507 31 T N -2.373 112.035 114.554 -0.242 0.000 3.105 31 T HA 0.356 4.706 4.350 -0.000 0.000 0.253 31 T C -0.395 173.978 174.700 -0.545 0.000 1.047 31 T CA -0.511 61.362 62.100 -0.378 0.000 0.944 31 T CB -0.418 68.180 68.868 -0.449 0.000 1.016 31 T HN 0.321 nan 8.240 nan 0.000 0.544 32 Y N 1.497 121.727 120.300 -0.116 0.000 2.409 32 Y HA 0.681 5.231 4.550 -0.000 0.000 0.343 32 Y C 0.418 176.248 175.900 -0.118 0.000 0.973 32 Y CA -2.080 55.969 58.100 -0.084 0.000 1.064 32 Y CB 1.431 39.863 38.460 -0.046 0.000 1.207 32 Y HN 0.220 nan 8.280 nan 0.000 0.452 33 A N 3.840 126.728 122.820 0.113 0.000 2.546 33 A HA 0.346 4.666 4.320 -0.000 0.000 0.243 33 A C -0.722 176.862 177.584 -0.000 0.000 1.063 33 A CA -0.027 52.040 52.037 0.050 0.000 0.757 33 A CB -0.283 18.780 19.000 0.106 0.000 0.991 33 A HN 0.766 nan 8.150 nan 0.000 0.503 34 L N 3.125 124.308 121.223 -0.068 0.000 2.325 34 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 34 L C -0.090 176.673 176.870 -0.179 0.000 1.004 34 L CA 0.180 54.917 54.840 -0.172 0.000 0.823 34 L CB 1.770 43.722 42.059 -0.179 0.000 1.236 34 L HN 0.633 nan 8.230 nan 0.000 0.415 35 S N 2.913 118.381 115.700 -0.387 0.000 2.648 35 S HA 0.621 5.091 4.470 -0.000 0.000 0.305 35 S C -1.683 172.546 174.600 -0.619 0.000 1.094 35 S CA -0.368 57.642 58.200 -0.316 0.000 0.983 35 S CB 1.201 64.317 63.200 -0.140 0.000 1.101 35 S HN 0.573 nan 8.310 nan 0.000 0.514 36 W N 1.124 122.255 121.300 -0.283 0.000 2.532 36 W HA 0.652 5.312 4.660 -0.000 0.000 0.321 36 W C -1.152 175.251 176.519 -0.194 0.000 1.037 36 W CA -0.487 56.738 57.345 -0.200 0.000 1.220 36 W CB 1.320 30.697 29.460 -0.138 0.000 1.361 36 W HN 0.268 nan 8.180 nan 0.000 0.468 37 V N 4.521 124.530 119.914 0.157 0.000 2.656 37 V HA 0.622 4.742 4.120 -0.000 0.000 0.307 37 V C -0.098 176.171 176.094 0.292 0.000 1.051 37 V CA -1.246 61.199 62.300 0.240 0.000 0.893 37 V CB 1.660 33.696 31.823 0.356 0.000 0.999 37 V HN 0.600 nan 8.190 nan 0.000 0.426 38 R N 3.444 124.015 120.500 0.119 0.000 2.919 38 R HA 0.910 5.250 4.340 -0.000 0.000 0.260 38 R C -1.179 175.136 176.300 0.025 0.000 1.067 38 R CA -0.878 55.149 56.100 -0.122 0.000 1.003 38 R CB 2.218 32.087 30.300 -0.718 0.000 1.192 38 R HN 0.755 nan 8.270 nan 0.000 0.488 39 Q N 1.290 121.071 119.800 -0.031 0.000 2.313 39 Q HA 0.519 4.859 4.340 -0.000 0.000 0.255 39 Q C -1.751 174.263 176.000 0.024 0.000 0.944 39 Q CA -0.875 54.964 55.803 0.060 0.000 0.881 39 Q CB 2.033 30.867 28.738 0.160 0.000 1.375 39 Q HN 0.826 nan 8.270 nan 0.000 0.422 40 A N 3.832 126.674 122.820 0.036 0.000 2.366 40 A HA 0.573 4.893 4.320 -0.000 0.000 0.249 40 A C -2.245 175.381 177.584 0.070 0.000 1.084 40 A CA -1.166 50.903 52.037 0.053 0.000 0.794 40 A CB -0.326 18.715 19.000 0.069 0.000 1.034 40 A HN 0.651 nan 8.150 nan 0.000 0.491 41 P HA 0.261 nan 4.420 nan 0.000 0.263 41 P C 0.952 178.299 177.300 0.079 0.000 1.195 41 P CA 1.862 65.012 63.100 0.083 0.000 0.762 41 P CB 0.622 32.383 31.700 0.100 0.000 0.799 42 G N 2.014 110.857 108.800 0.071 0.000 2.184 42 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.264 42 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.264 42 G C 0.413 175.349 174.900 0.059 0.000 0.975 42 G CA -0.156 44.982 45.100 0.064 0.000 0.642 42 G HN 0.492 nan 8.290 nan 0.000 0.536 43 R N 0.253 120.792 120.500 0.064 0.000 2.810 43 R HA 0.705 5.045 4.340 -0.000 0.000 0.245 43 R C 1.023 177.363 176.300 0.066 0.000 1.168 43 R CA -0.050 56.088 56.100 0.064 0.000 1.096 43 R CB -0.020 30.322 30.300 0.070 0.000 1.259 43 R HN 0.330 nan 8.270 nan 0.000 0.518 44 G N 0.011 108.854 108.800 0.070 0.000 2.535 44 G HA2 0.429 4.389 3.960 -0.000 0.000 0.282 44 G HA3 0.429 4.389 3.960 -0.000 0.000 0.282 44 G C -0.308 174.653 174.900 0.103 0.000 1.350 44 G CA -0.748 44.398 45.100 0.075 0.000 1.039 44 G HN 0.249 nan 8.290 nan 0.000 0.509 45 L N -0.215 121.078 121.223 0.118 0.000 2.350 45 L HA 0.449 4.789 4.340 -0.000 0.000 0.275 45 L C 0.217 177.217 176.870 0.217 0.000 1.099 45 L CA -0.210 54.734 54.840 0.174 0.000 0.808 45 L CB 1.365 43.536 42.059 0.188 0.000 1.149 45 L HN 0.604 nan 8.230 nan 0.000 0.442 46 E N 2.413 122.765 120.200 0.254 0.000 2.265 46 E HA 0.139 4.489 4.350 -0.000 0.000 0.262 46 E C -1.539 175.286 176.600 0.375 0.000 0.889 46 E CA -0.771 55.812 56.400 0.305 0.000 0.789 46 E CB 1.178 31.043 29.700 0.276 0.000 1.221 46 E HN 0.477 nan 8.360 nan 0.000 0.414 47 W N 7.115 128.573 121.300 0.264 0.000 2.303 47 W HA 0.146 4.806 4.660 -0.000 0.000 0.318 47 W C 0.119 176.815 176.519 0.296 0.000 1.362 47 W CA 0.090 57.602 57.345 0.278 0.000 1.234 47 W CB 0.674 30.313 29.460 0.298 0.000 1.248 47 W HN 0.714 nan 8.180 nan 0.000 0.546 48 M N 5.003 124.313 119.600 -0.482 0.000 2.615 48 M HA 0.355 4.834 4.480 -0.000 0.000 0.262 48 M C 0.991 176.754 176.300 -0.896 0.000 1.198 48 M CA 0.947 55.963 55.300 -0.474 0.000 1.165 48 M CB 0.130 32.466 32.600 -0.440 0.000 1.310 48 M HN 0.587 nan 8.290 nan 0.000 0.494 49 G N -0.615 107.250 108.800 -1.557 0.000 2.356 49 G HA2 0.434 4.394 3.960 -0.000 0.000 0.300 49 G HA3 0.434 4.394 3.960 -0.000 0.000 0.300 49 G C -1.441 173.313 174.900 -0.242 0.000 1.331 49 G CA -0.513 43.958 45.100 -1.049 0.000 0.905 49 G HN 0.399 nan 8.290 nan 0.000 0.587 50 G N -2.206 106.682 108.800 0.148 0.000 2.663 50 G HA2 0.943 4.903 3.960 -0.000 0.000 0.299 50 G HA3 0.943 4.903 3.960 -0.000 0.000 0.299 50 G C -1.073 173.908 174.900 0.136 0.000 1.372 50 G CA 0.654 45.879 45.100 0.209 0.000 0.781 50 G HN 1.962 nan 8.290 nan 0.000 0.491 51 V N -1.017 118.956 119.914 0.099 0.000 4.247 51 V HA 0.793 4.913 4.120 -0.000 0.000 0.311 51 V C -2.312 173.776 176.094 -0.010 0.000 1.570 51 V CA -0.704 61.621 62.300 0.042 0.000 0.886 51 V CB 1.535 33.403 31.823 0.075 0.000 1.146 51 V HN 0.585 nan 8.190 nan 0.000 0.470 52 P HA 0.283 nan 4.420 nan 0.000 0.324 52 P C 1.151 178.417 177.300 -0.057 0.000 0.933 52 P CA 0.347 63.363 63.100 -0.140 0.000 1.523 52 P CB 0.524 31.985 31.700 -0.397 0.000 0.961 53 L N -0.001 121.173 121.223 -0.081 0.000 2.042 53 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 53 L C 1.635 178.490 176.870 -0.026 0.000 1.076 53 L CA 2.080 56.895 54.840 -0.042 0.000 0.749 53 L CB -0.960 41.060 42.059 -0.065 0.000 0.893 53 L HN -0.152 nan 8.230 nan 0.000 0.432 54 L N -1.393 119.810 121.223 -0.034 0.000 2.585 54 L HA 0.140 4.480 4.340 -0.000 0.000 0.226 54 L C 1.232 178.097 176.870 -0.009 0.000 1.113 54 L CA 0.717 55.544 54.840 -0.020 0.000 0.876 54 L CB -0.688 41.355 42.059 -0.027 0.000 1.072 54 L HN 0.479 nan 8.230 nan 0.000 0.468 55 T N -2.234 112.317 114.554 -0.005 0.000 5.221 55 T HA -0.279 4.071 4.350 -0.000 0.000 0.299 55 T C 0.212 174.911 174.700 -0.002 0.000 1.489 55 T CA 0.736 62.842 62.100 0.011 0.000 2.593 55 T CB -2.820 66.062 68.868 0.024 0.000 1.859 55 T HN 0.281 nan 8.240 nan 0.000 0.982 56 I N 3.068 123.629 120.570 -0.016 0.000 2.421 56 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 56 I C 1.409 177.495 176.117 -0.052 0.000 1.089 56 I CA 0.095 61.378 61.300 -0.028 0.000 1.354 56 I CB 0.704 38.691 38.000 -0.022 0.000 1.413 56 I HN 0.512 nan 8.210 nan 0.000 0.513 57 T N 2.546 117.034 114.554 -0.111 0.000 2.912 57 T HA 0.366 4.716 4.350 -0.000 0.000 0.280 57 T C -0.321 174.196 174.700 -0.305 0.000 0.989 57 T CA -0.928 61.023 62.100 -0.248 0.000 0.995 57 T CB 1.924 70.520 68.868 -0.453 0.000 1.077 57 T HN 0.676 nan 8.240 nan 0.000 0.531 58 N N 0.378 118.852 118.700 -0.376 0.000 2.542 58 N HA 0.331 5.071 4.740 -0.000 0.000 0.288 58 N C -2.066 173.405 175.510 -0.065 0.000 1.115 58 N CA -0.605 52.380 53.050 -0.108 0.000 0.924 58 N CB 1.248 39.854 38.487 0.197 0.000 1.526 58 N HN 0.577 nan 8.380 nan 0.000 0.515 59 Y N 1.122 121.535 120.300 0.189 0.000 2.468 59 Y HA 0.602 5.152 4.550 -0.000 0.000 0.342 59 Y C 0.460 176.473 175.900 0.188 0.000 1.021 59 Y CA -1.045 57.098 58.100 0.072 0.000 1.079 59 Y CB 1.616 40.114 38.460 0.064 0.000 1.226 59 Y HN 0.501 nan 8.280 nan 0.000 0.460 60 A N 3.809 126.815 122.820 0.310 0.000 2.477 60 A HA 0.290 4.610 4.320 -0.000 0.000 0.246 60 A C -1.727 176.021 177.584 0.274 0.000 1.078 60 A CA -1.093 51.185 52.037 0.403 0.000 0.770 60 A CB -0.039 19.216 19.000 0.425 0.000 1.011 60 A HN 0.670 nan 8.150 nan 0.000 0.494 61 P HA -0.235 nan 4.420 nan 0.000 0.217 61 P C 1.357 178.664 177.300 0.011 0.000 1.148 61 P CA 1.801 64.968 63.100 0.111 0.000 0.834 61 P CB 0.046 31.799 31.700 0.089 0.000 0.783 62 R N -1.993 118.443 120.500 -0.107 0.000 2.316 62 R HA 0.033 4.373 4.340 -0.000 0.000 0.202 62 R C 0.905 176.902 176.300 -0.505 0.000 1.029 62 R CA 1.393 57.289 56.100 -0.340 0.000 1.018 62 R CB -1.035 28.957 30.300 -0.513 0.000 0.888 62 R HN 0.140 nan 8.270 nan 0.000 0.471 63 F N 0.348 120.308 119.950 0.016 0.000 2.728 63 F HA 0.321 4.848 4.527 -0.000 0.000 0.314 63 F C 0.178 175.925 175.800 -0.088 0.000 1.094 63 F CA -0.706 57.269 58.000 -0.043 0.000 1.217 63 F CB 0.130 39.085 39.000 -0.074 0.000 1.056 63 F HN -0.068 nan 8.300 nan 0.000 0.577 64 Q N 0.636 120.500 119.800 0.106 0.000 2.263 64 Q HA 0.334 4.674 4.340 -0.000 0.000 0.289 64 Q C 1.283 177.295 176.000 0.021 0.000 1.061 64 Q CA 1.137 56.979 55.803 0.066 0.000 0.927 64 Q CB 0.250 29.067 28.738 0.133 0.000 1.154 64 Q HN 0.557 nan 8.270 nan 0.000 0.378 65 G N 2.641 111.430 108.800 -0.019 0.000 2.175 65 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 65 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 65 G C 0.642 175.518 174.900 -0.040 0.000 0.982 65 G CA 0.393 45.483 45.100 -0.016 0.000 0.641 65 G HN 0.633 nan 8.290 nan 0.000 0.527 66 R N -0.804 119.657 120.500 -0.065 0.000 2.555 66 R HA 0.568 4.908 4.340 -0.000 0.000 0.312 66 R C 0.418 176.636 176.300 -0.136 0.000 0.938 66 R CA 0.064 56.127 56.100 -0.060 0.000 1.112 66 R CB 0.448 30.756 30.300 0.012 0.000 1.535 66 R HN 0.453 nan 8.270 nan 0.000 0.525 67 I N 0.710 121.127 120.570 -0.255 0.000 2.646 67 I HA 0.471 4.641 4.170 -0.000 0.000 0.299 67 I C -1.486 174.299 176.117 -0.554 0.000 1.036 67 I CA -0.602 60.450 61.300 -0.415 0.000 1.074 67 I CB 2.583 40.282 38.000 -0.503 0.000 1.258 67 I HN -0.036 nan 8.210 nan 0.000 0.430 68 T N 7.610 121.935 114.554 -0.381 0.000 3.011 68 T HA 0.534 4.884 4.350 -0.000 0.000 0.303 68 T C -0.679 173.987 174.700 -0.057 0.000 0.997 68 T CA -0.269 61.724 62.100 -0.177 0.000 1.007 68 T CB 1.204 70.016 68.868 -0.093 0.000 1.017 68 T HN 0.313 nan 8.240 nan 0.000 0.443 69 I N 3.809 124.497 120.570 0.196 0.000 2.410 69 I HA 0.490 4.659 4.170 -0.000 0.000 0.286 69 I C 0.430 176.683 176.117 0.227 0.000 1.009 69 I CA -0.592 60.832 61.300 0.207 0.000 1.111 69 I CB 1.859 40.061 38.000 0.337 0.000 1.262 69 I HN 0.700 nan 8.210 nan 0.000 0.443 70 T N 2.523 117.214 114.554 0.229 0.000 2.907 70 T HA 0.926 5.276 4.350 -0.000 0.000 0.290 70 T C -0.647 174.260 174.700 0.343 0.000 1.066 70 T CA -0.922 61.318 62.100 0.233 0.000 1.012 70 T CB 2.409 71.376 68.868 0.167 0.000 1.184 70 T HN 0.629 nan 8.240 nan 0.000 0.522 71 A N 0.662 123.671 122.820 0.316 0.000 2.515 71 A HA 0.684 5.004 4.320 -0.000 0.000 0.298 71 A C -1.434 176.377 177.584 0.379 0.000 1.059 71 A CA -0.713 51.570 52.037 0.409 0.000 0.698 71 A CB 1.793 21.006 19.000 0.356 0.000 1.289 71 A HN 0.842 nan 8.150 nan 0.000 0.404 72 D N 1.324 121.952 120.400 0.380 0.000 2.461 72 D HA 0.305 4.945 4.640 -0.000 0.000 0.240 72 D C 0.879 177.275 176.300 0.159 0.000 1.094 72 D CA -0.386 53.759 54.000 0.242 0.000 0.868 72 D CB 0.842 41.777 40.800 0.225 0.000 1.062 72 D HN 0.543 nan 8.370 nan 0.000 0.530 73 R N 1.107 121.758 120.500 0.250 0.000 2.193 73 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 73 R C 1.808 178.142 176.300 0.056 0.000 1.110 73 R CA 0.741 56.985 56.100 0.240 0.000 0.988 73 R CB 0.182 30.630 30.300 0.247 0.000 0.871 73 R HN 0.223 nan 8.270 nan 0.000 0.458 74 S N -0.309 115.411 115.700 0.034 0.000 2.428 74 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 74 S C 1.751 176.322 174.600 -0.049 0.000 1.014 74 S CA 1.582 59.783 58.200 0.003 0.000 0.957 74 S CB 0.166 63.377 63.200 0.019 0.000 0.784 74 S HN 0.561 nan 8.310 nan 0.000 0.499 75 T N -2.197 112.297 114.554 -0.099 0.000 3.040 75 T HA 0.285 4.635 4.350 -0.000 0.000 0.266 75 T C 0.464 174.960 174.700 -0.339 0.000 1.005 75 T CA 0.298 62.308 62.100 -0.150 0.000 0.906 75 T CB 0.003 68.824 68.868 -0.078 0.000 1.082 75 T HN 0.047 nan 8.240 nan 0.000 0.531 76 S N 0.923 116.257 115.700 -0.611 0.000 3.581 76 S HA -0.144 4.326 4.470 -0.000 0.000 0.354 76 S C 0.207 174.046 174.600 -1.268 0.000 1.059 76 S CA 0.925 58.250 58.200 -1.459 0.000 1.060 76 S CB -2.320 60.415 63.200 -0.775 0.000 0.908 76 S HN 0.827 nan 8.310 nan 0.000 0.475 77 T N 1.515 115.633 114.554 -0.727 0.000 2.823 77 T HA 0.728 5.078 4.350 -0.000 0.000 0.279 77 T C 0.151 174.734 174.700 -0.196 0.000 0.998 77 T CA 0.087 61.940 62.100 -0.412 0.000 0.994 77 T CB 1.844 70.486 68.868 -0.376 0.000 0.960 77 T HN 0.548 nan 8.240 nan 0.000 0.448 78 A N 2.773 125.528 122.820 -0.109 0.000 2.325 78 A HA 0.851 5.171 4.320 -0.000 0.000 0.333 78 A C -1.547 176.008 177.584 -0.047 0.000 1.155 78 A CA -0.666 51.459 52.037 0.146 0.000 0.814 78 A CB 0.732 19.929 19.000 0.329 0.000 1.206 78 A HN 0.812 nan 8.150 nan 0.000 0.482 79 Y N -0.092 120.399 120.300 0.318 0.000 2.536 79 Y HA 0.623 5.173 4.550 -0.000 0.000 0.347 79 Y C -0.494 175.292 175.900 -0.189 0.000 1.000 79 Y CA -0.838 57.313 58.100 0.086 0.000 1.051 79 Y CB 2.300 40.765 38.460 0.008 0.000 1.259 79 Y HN 0.618 nan 8.280 nan 0.000 0.468 80 L N 2.622 123.564 121.223 -0.469 0.000 2.376 80 L HA 0.559 4.899 4.340 -0.000 0.000 0.275 80 L C -0.967 175.597 176.870 -0.509 0.000 0.987 80 L CA -0.424 53.908 54.840 -0.846 0.000 0.828 80 L CB 1.606 42.557 42.059 -1.848 0.000 1.249 80 L HN 0.746 nan 8.230 nan 0.000 0.409 81 E N 4.099 124.081 120.200 -0.363 0.000 2.227 81 E HA 0.733 5.083 4.350 -0.000 0.000 0.268 81 E C -1.941 174.480 176.600 -0.298 0.000 0.907 81 E CA -0.740 55.491 56.400 -0.283 0.000 0.786 81 E CB 1.603 31.188 29.700 -0.192 0.000 1.191 81 E HN 0.581 nan 8.360 nan 0.000 0.411 82 L N 2.440 123.661 121.223 -0.004 0.000 2.672 82 L HA 0.462 4.802 4.340 -0.000 0.000 0.256 82 L C -1.017 175.871 176.870 0.030 0.000 0.946 82 L CA -0.538 54.310 54.840 0.014 0.000 0.889 82 L CB 1.873 43.931 42.059 -0.001 0.000 1.441 82 L HN 0.596 nan 8.230 nan 0.000 0.418 83 R N 2.039 122.570 120.500 0.052 0.000 2.867 83 R HA 0.544 4.884 4.340 -0.000 0.000 0.268 83 R C -2.025 174.316 176.300 0.069 0.000 1.014 83 R CA -1.832 54.299 56.100 0.051 0.000 0.946 83 R CB 1.316 31.647 30.300 0.053 0.000 1.208 83 R HN 0.198 nan 8.270 nan 0.000 0.477 84 P HA -0.143 nan 4.420 nan 0.000 0.217 84 P C 0.356 177.711 177.300 0.092 0.000 1.148 84 P CA 1.369 64.512 63.100 0.072 0.000 0.828 84 P CB 0.372 32.098 31.700 0.044 0.000 0.783 85 E N -0.486 119.765 120.200 0.085 0.000 2.209 85 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 85 E C 1.326 178.008 176.600 0.138 0.000 0.993 85 E CA 1.107 57.566 56.400 0.099 0.000 0.819 85 E CB -0.756 28.997 29.700 0.088 0.000 0.745 85 E HN 0.358 nan 8.360 nan 0.000 0.477 86 D N 0.478 120.973 120.400 0.158 0.000 2.378 86 D HA -0.041 4.599 4.640 -0.000 0.000 0.227 86 D C -0.026 176.420 176.300 0.243 0.000 1.012 86 D CA 0.565 54.697 54.000 0.221 0.000 0.905 86 D CB -0.172 40.750 40.800 0.203 0.000 0.895 86 D HN 0.053 nan 8.370 nan 0.000 0.532 87 T N 1.531 116.194 114.554 0.183 0.000 2.793 87 T HA 0.381 4.731 4.350 -0.000 0.000 0.289 87 T C 0.249 175.043 174.700 0.158 0.000 0.956 87 T CA 0.082 62.294 62.100 0.187 0.000 1.177 87 T CB 0.573 69.545 68.868 0.174 0.000 0.897 87 T HN 0.156 nan 8.240 nan 0.000 0.533 88 A N 3.387 126.315 122.820 0.180 0.000 2.515 88 A HA 0.626 4.946 4.320 -0.000 0.000 0.292 88 A C -1.159 176.444 177.584 0.032 0.000 1.065 88 A CA -0.779 51.273 52.037 0.025 0.000 0.641 88 A CB 0.862 19.744 19.000 -0.197 0.000 1.306 88 A HN 0.526 nan 8.150 nan 0.000 0.441 89 V N 1.097 120.962 119.914 -0.081 0.000 2.407 89 V HA 0.449 4.569 4.120 -0.000 0.000 0.278 89 V C -1.153 174.785 176.094 -0.260 0.000 1.037 89 V CA -0.041 62.187 62.300 -0.119 0.000 0.900 89 V CB 0.621 32.322 31.823 -0.204 0.000 0.983 89 V HN 0.640 nan 8.190 nan 0.000 0.459 90 Y N 4.372 124.570 120.300 -0.170 0.000 2.341 90 Y HA 0.604 5.154 4.550 -0.000 0.000 0.337 90 Y C -0.356 175.534 175.900 -0.016 0.000 1.014 90 Y CA -0.718 57.384 58.100 0.003 0.000 1.111 90 Y CB 1.254 39.759 38.460 0.074 0.000 1.194 90 Y HN 0.526 nan 8.280 nan 0.000 0.462 91 Y N 1.715 122.235 120.300 0.365 0.000 2.393 91 Y HA 0.524 5.074 4.550 -0.000 0.000 0.341 91 Y C 0.073 175.909 175.900 -0.108 0.000 0.988 91 Y CA -1.359 56.879 58.100 0.230 0.000 1.078 91 Y CB 1.266 39.950 38.460 0.374 0.000 1.203 91 Y HN 0.691 nan 8.280 nan 0.000 0.453 92 c N 0.834 119.214 118.600 -0.367 0.000 2.364 92 c HA 0.999 5.569 4.570 -0.000 0.000 0.356 92 c C 0.062 173.724 174.090 -0.714 0.000 1.201 92 c CA -0.809 54.838 56.329 -1.135 0.000 2.227 92 c CB 0.185 41.771 42.510 -1.541 0.000 2.387 92 c HN 1.002 nan 8.230 nan 0.000 0.546 93 A N 2.559 124.820 122.820 -0.930 0.000 2.488 93 A HA 0.783 5.103 4.320 -0.000 0.000 0.295 93 A C -0.663 176.454 177.584 -0.777 0.000 1.045 93 A CA -0.528 50.881 52.037 -1.047 0.000 0.703 93 A CB 1.073 18.880 19.000 -1.989 0.000 1.271 93 A HN 1.049 nan 8.150 nan 0.000 0.400 94 R N 1.897 122.147 120.500 -0.416 0.000 2.540 94 R HA 0.435 4.775 4.340 -0.000 0.000 0.287 94 R C 0.086 176.370 176.300 -0.028 0.000 0.980 94 R CA -0.335 55.665 56.100 -0.166 0.000 0.966 94 R CB 0.985 31.272 30.300 -0.021 0.000 1.106 94 R HN 0.941 nan 8.270 nan 0.000 0.480 95 E N 2.114 122.357 120.200 0.072 0.000 2.404 95 E HA 0.201 4.551 4.350 -0.000 0.000 0.261 95 E C -0.093 176.499 176.600 -0.014 0.000 1.074 95 E CA -0.523 55.941 56.400 0.107 0.000 0.917 95 E CB 0.752 30.535 29.700 0.138 0.000 0.965 95 E HN 0.690 nan 8.360 nan 0.000 0.433 96 G N 0.877 109.626 108.800 -0.084 0.000 2.510 96 G HA2 0.482 4.442 3.960 -0.000 0.000 0.280 96 G HA3 0.482 4.442 3.960 -0.000 0.000 0.280 96 G C -0.542 174.274 174.900 -0.140 0.000 1.386 96 G CA -0.027 44.986 45.100 -0.146 0.000 1.047 96 G HN 0.749 nan 8.290 nan 0.000 0.527 97 T N -3.179 111.310 114.554 -0.108 0.000 2.903 97 T HA 0.579 4.929 4.350 -0.000 0.000 0.299 97 T C 0.199 174.885 174.700 -0.024 0.000 1.093 97 T CA -0.054 62.000 62.100 -0.076 0.000 1.002 97 T CB 1.211 70.005 68.868 -0.124 0.000 1.127 97 T HN 0.963 nan 8.240 nan 0.000 0.488 98 T N -0.919 113.637 114.554 0.003 0.000 2.903 98 T HA 0.442 4.792 4.350 -0.000 0.000 0.314 98 T C 1.639 176.343 174.700 0.007 0.000 1.078 98 T CA 0.355 62.457 62.100 0.004 0.000 1.114 98 T CB -0.152 68.724 68.868 0.013 0.000 0.987 98 T HN 2.289 nan 8.240 nan 0.000 0.548 99 G N 1.319 110.122 108.800 0.004 0.000 2.212 99 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.267 99 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.267 99 G C 0.164 175.069 174.900 0.009 0.000 1.002 99 G CA 0.144 45.248 45.100 0.007 0.000 0.729 99 G HN 0.893 nan 8.290 nan 0.000 0.517 100 F N 0.010 119.927 119.950 -0.054 0.000 2.477 100 F HA 0.214 4.741 4.527 -0.000 0.000 0.392 100 F C 1.759 177.544 175.800 -0.025 0.000 1.028 100 F CA -0.075 57.826 58.000 -0.164 0.000 1.069 100 F CB 0.161 38.915 39.000 -0.410 0.000 0.970 100 F HN 0.187 nan 8.300 nan 0.000 0.540 101 A N 3.311 126.100 122.820 -0.051 0.000 2.044 101 A HA 0.051 4.370 4.320 -0.000 0.000 0.213 101 A C 0.464 177.856 177.584 -0.320 0.000 1.169 101 A CA 0.322 52.212 52.037 -0.246 0.000 0.724 101 A CB 0.037 18.700 19.000 -0.562 0.000 0.840 101 A HN 0.648 nan 8.150 nan 0.000 0.463 102 H N -1.903 117.213 119.070 0.078 0.000 2.505 102 H HA 0.424 4.980 4.556 -0.000 0.000 0.338 102 H C -1.675 173.621 175.328 -0.054 0.000 1.057 102 H CA -0.791 55.300 56.048 0.073 0.000 1.202 102 H CB 0.594 30.343 29.762 -0.022 0.000 1.466 102 H HN 0.424 nan 8.280 nan 0.000 0.499 103 W N 0.900 122.236 121.300 0.061 0.000 2.844 103 W HA 0.516 5.176 4.660 -0.000 0.000 0.340 103 W C 0.636 177.180 176.519 0.041 0.000 1.093 103 W CA -0.810 56.540 57.345 0.009 0.000 1.212 103 W CB 1.482 30.921 29.460 -0.036 0.000 1.422 103 W HN 0.708 nan 8.180 nan 0.000 0.515 104 G N 1.198 110.159 108.800 0.269 0.000 2.580 104 G HA2 0.243 4.203 3.960 -0.000 0.000 0.278 104 G HA3 0.243 4.203 3.960 -0.000 0.000 0.278 104 G C 0.684 175.773 174.900 0.314 0.000 1.212 104 G CA -0.406 44.814 45.100 0.201 0.000 0.939 104 G HN 0.530 nan 8.290 nan 0.000 0.513 105 Q N -0.126 119.798 119.800 0.206 0.000 2.437 105 Q HA 0.185 4.525 4.340 -0.000 0.000 0.210 105 Q C 0.856 176.976 176.000 0.200 0.000 0.972 105 Q CA 1.090 57.013 55.803 0.200 0.000 0.903 105 Q CB -0.455 28.348 28.738 0.109 0.000 0.967 105 Q HN 1.836 nan 8.270 nan 0.000 0.486 106 G N 0.029 108.903 108.800 0.124 0.000 2.675 106 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 106 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 106 G C -0.925 173.907 174.900 -0.112 0.000 1.215 106 G CA -0.276 44.678 45.100 -0.244 0.000 0.777 106 G HN 0.220 nan 8.290 nan 0.000 0.638 107 T N 1.771 116.269 114.554 -0.093 0.000 2.840 107 T HA 0.503 4.853 4.350 -0.000 0.000 0.287 107 T C -0.070 174.652 174.700 0.037 0.000 0.991 107 T CA -0.482 61.623 62.100 0.008 0.000 0.964 107 T CB 1.611 70.520 68.868 0.069 0.000 0.954 107 T HN 1.156 nan 8.240 nan 0.000 0.438 108 L N 5.397 126.628 121.223 0.012 0.000 2.313 108 L HA 0.553 4.893 4.340 -0.000 0.000 0.282 108 L C -0.816 176.087 176.870 0.056 0.000 1.092 108 L CA 0.016 54.879 54.840 0.038 0.000 0.831 108 L CB 0.328 42.386 42.059 -0.001 0.000 1.159 108 L HN 0.440 nan 8.230 nan 0.000 0.442 109 V N 4.922 124.914 119.914 0.129 0.000 2.350 109 V HA 0.419 4.539 4.120 -0.000 0.000 0.285 109 V C 0.052 176.218 176.094 0.120 0.000 1.014 109 V CA -0.456 61.890 62.300 0.078 0.000 0.831 109 V CB 1.577 33.388 31.823 -0.020 0.000 1.000 109 V HN 0.853 nan 8.190 nan 0.000 0.433 110 T N 4.848 119.454 114.554 0.086 0.000 2.749 110 T HA 0.507 4.857 4.350 -0.000 0.000 0.287 110 T C -0.226 174.570 174.700 0.160 0.000 0.970 110 T CA -0.322 61.862 62.100 0.139 0.000 0.980 110 T CB 1.412 70.346 68.868 0.110 0.000 0.924 110 T HN 0.320 nan 8.240 nan 0.000 0.456 111 V N 3.510 123.527 119.914 0.171 0.000 2.313 111 V HA 0.733 4.853 4.120 -0.000 0.000 0.278 111 V C 0.064 176.248 176.094 0.150 0.000 1.017 111 V CA -0.471 61.911 62.300 0.136 0.000 0.823 111 V CB 0.930 32.811 31.823 0.097 0.000 1.010 111 V HN 0.930 nan 8.190 nan 0.000 0.443 112 S N 2.886 118.680 115.700 0.157 0.000 2.588 112 S HA 0.452 4.922 4.470 -0.000 0.000 0.269 112 S C 0.674 175.265 174.600 -0.016 0.000 1.157 112 S CA 0.181 58.420 58.200 0.066 0.000 0.824 112 S CB 2.235 65.486 63.200 0.085 0.000 1.126 112 S HN 0.847 nan 8.310 nan 0.000 0.464 113 S N 1.536 117.172 115.700 -0.105 0.000 2.556 113 S HA 0.498 4.968 4.470 -0.000 0.000 0.216 113 S C 0.901 175.382 174.600 -0.199 0.000 0.970 113 S CA 0.210 58.346 58.200 -0.105 0.000 0.912 113 S CB -0.250 62.901 63.200 -0.081 0.000 0.790 113 S HN 1.165 nan 8.310 nan 0.000 0.504 114 A N 1.758 124.325 122.820 -0.422 0.000 2.448 114 A HA 0.595 4.915 4.320 -0.000 0.000 0.239 114 A C 0.395 177.721 177.584 -0.430 0.000 1.080 114 A CA -0.276 51.397 52.037 -0.606 0.000 0.779 114 A CB 0.128 18.401 19.000 -1.213 0.000 1.026 114 A HN 0.392 nan 8.150 nan 0.000 0.499 115 S N -0.024 115.549 115.700 -0.213 0.000 2.565 115 S HA 0.468 4.938 4.470 -0.000 0.000 0.290 115 S C 0.168 174.909 174.600 0.236 0.000 1.150 115 S CA -0.520 57.700 58.200 0.033 0.000 1.058 115 S CB 1.306 64.521 63.200 0.025 0.000 1.032 115 S HN 0.767 nan 8.310 nan 0.000 0.510 116 T N 3.351 118.107 114.554 0.336 0.000 2.933 116 T HA 0.141 4.491 4.350 -0.000 0.000 0.306 116 T C 0.051 174.926 174.700 0.292 0.000 1.045 116 T CA 0.473 62.804 62.100 0.385 0.000 1.143 116 T CB -0.105 68.899 68.868 0.226 0.000 1.003 116 T HN 0.542 nan 8.240 nan 0.000 0.540 117 K N 1.337 121.944 120.400 0.346 0.000 2.561 117 K HA 0.474 4.794 4.320 -0.000 0.000 0.254 117 K C -0.045 176.699 176.600 0.241 0.000 0.942 117 K CA -0.704 55.726 56.287 0.238 0.000 0.818 117 K CB 1.447 34.054 32.500 0.178 0.000 1.306 117 K HN 0.752 nan 8.250 nan 0.000 0.435 118 G N 3.650 112.561 108.800 0.185 0.000 2.527 118 G HA2 0.319 4.279 3.960 -0.000 0.000 0.248 118 G HA3 0.319 4.279 3.960 -0.000 0.000 0.248 118 G C -2.404 172.519 174.900 0.039 0.000 1.231 118 G CA -0.843 44.341 45.100 0.140 0.000 0.838 118 G HN 0.437 nan 8.290 nan 0.000 0.570 119 P HA 0.278 nan 4.420 nan 0.000 0.284 119 P C -0.428 176.807 177.300 -0.108 0.000 1.258 119 P CA -0.466 62.621 63.100 -0.022 0.000 0.824 119 P CB 1.698 33.353 31.700 -0.075 0.000 1.038 120 S N 0.430 116.030 115.700 -0.167 0.000 2.537 120 S HA 0.323 4.793 4.470 -0.000 0.000 0.275 120 S C 0.042 174.306 174.600 -0.560 0.000 1.272 120 S CA -0.526 57.427 58.200 -0.412 0.000 1.050 120 S CB 0.509 63.369 63.200 -0.566 0.000 0.961 120 S HN 0.216 nan 8.310 nan 0.000 0.496 121 V N 4.723 124.303 119.914 -0.558 0.000 2.313 121 V HA 0.430 4.550 4.120 -0.000 0.000 0.278 121 V C -1.038 174.824 176.094 -0.387 0.000 1.017 121 V CA -0.541 61.527 62.300 -0.387 0.000 0.823 121 V CB -0.069 31.625 31.823 -0.215 0.000 1.010 121 V HN 0.679 nan 8.190 nan 0.000 0.443 122 F N 6.563 126.531 119.950 0.029 0.000 2.422 122 F HA 0.625 5.152 4.527 -0.000 0.000 0.333 122 F C -1.882 173.949 175.800 0.052 0.000 1.095 122 F CA -2.998 55.024 58.000 0.037 0.000 1.038 122 F CB 1.492 40.515 39.000 0.038 0.000 1.156 122 F HN 0.272 nan 8.300 nan 0.000 0.483 123 P HA 0.238 nan 4.420 nan 0.000 0.278 123 P C -0.859 176.545 177.300 0.173 0.000 1.238 123 P CA -0.224 62.992 63.100 0.193 0.000 0.794 123 P CB 1.492 33.289 31.700 0.161 0.000 0.955 124 L N 2.096 123.420 121.223 0.169 0.000 2.426 124 L HA 0.381 4.721 4.340 -0.000 0.000 0.255 124 L C 0.835 177.764 176.870 0.099 0.000 1.080 124 L CA -0.874 54.039 54.840 0.122 0.000 0.960 124 L CB 0.527 42.661 42.059 0.124 0.000 1.326 124 L HN 0.390 nan 8.230 nan 0.000 0.441 125 A N 4.646 127.517 122.820 0.084 0.000 2.548 125 A HA 0.292 4.612 4.320 -0.000 0.000 0.247 125 A C -2.025 175.583 177.584 0.040 0.000 1.067 125 A CA -0.754 51.325 52.037 0.069 0.000 0.757 125 A CB -0.484 18.554 19.000 0.063 0.000 0.996 125 A HN 0.375 nan 8.150 nan 0.000 0.504 126 P HA 0.122 nan 4.420 nan 0.000 0.269 126 P C -0.122 177.186 177.300 0.014 0.000 1.252 126 P CA 0.327 63.428 63.100 0.002 0.000 0.780 126 P CB 0.701 32.393 31.700 -0.013 0.000 0.829 127 S N 1.394 117.098 115.700 0.007 0.000 2.971 127 S HA 0.327 4.797 4.470 -0.000 0.000 0.320 127 S C 0.892 175.494 174.600 0.004 0.000 1.111 127 S CA -0.507 57.699 58.200 0.010 0.000 0.870 127 S CB 0.747 63.954 63.200 0.011 0.000 1.331 127 S HN 0.228 nan 8.310 nan 0.000 0.635 128 S N 1.133 116.836 115.700 0.004 0.000 2.754 128 S HA 0.034 4.504 4.470 -0.000 0.000 0.223 128 S C 1.697 176.297 174.600 -0.001 0.000 0.951 128 S CA 0.085 58.286 58.200 0.002 0.000 0.954 128 S CB -0.821 62.381 63.200 0.003 0.000 0.780 128 S HN 0.643 nan 8.310 nan 0.000 0.509 129 K N 0.410 120.810 120.400 -0.001 0.000 2.228 129 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 129 K C 0.804 177.401 176.600 -0.005 0.000 1.045 129 K CA 1.035 57.320 56.287 -0.003 0.000 0.931 129 K CB -0.407 32.091 32.500 -0.003 0.000 0.727 129 K HN 0.321 nan 8.250 nan 0.000 0.458 134 S N 1.372 117.069 115.700 -0.005 0.000 2.546 134 S HA 0.488 4.958 4.470 -0.000 0.000 0.290 134 S C 0.882 175.480 174.600 -0.003 0.000 1.262 134 S CA 1.653 59.852 58.200 -0.003 0.000 1.083 134 S CB -0.738 62.461 63.200 -0.002 0.000 0.859 134 S HN 1.553 nan 8.310 nan 0.000 0.495 135 G N 3.749 112.548 108.800 -0.002 0.000 2.685 135 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.387 135 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.387 135 G C 0.475 175.373 174.900 -0.003 0.000 1.324 135 G CA -0.206 44.892 45.100 -0.002 0.000 0.878 135 G HN 1.412 nan 8.290 nan 0.000 0.527 136 G N -0.706 108.093 108.800 -0.003 0.000 3.061 136 G HA2 0.428 4.388 3.960 -0.000 0.000 0.208 136 G HA3 0.428 4.388 3.960 -0.000 0.000 0.208 136 G C 0.576 175.472 174.900 -0.007 0.000 1.175 136 G CA 1.517 46.615 45.100 -0.002 0.000 0.812 136 G HN 0.942 nan 8.290 nan 0.000 0.523 137 T N 0.577 115.124 114.554 -0.012 0.000 2.797 137 T HA 0.666 5.016 4.350 -0.000 0.000 0.279 137 T C -0.245 174.438 174.700 -0.029 0.000 0.991 137 T CA -0.127 61.960 62.100 -0.022 0.000 0.979 137 T CB 1.829 70.685 68.868 -0.019 0.000 0.943 137 T HN 0.286 nan 8.240 nan 0.000 0.444 138 A N 2.073 124.864 122.820 -0.049 0.000 2.401 138 A HA 0.941 5.261 4.320 -0.000 0.000 0.310 138 A C -0.754 176.770 177.584 -0.101 0.000 1.075 138 A CA -0.875 51.125 52.037 -0.061 0.000 0.746 138 A CB 1.423 20.389 19.000 -0.057 0.000 1.277 138 A HN 1.018 nan 8.150 nan 0.000 0.425 139 A N 0.898 123.664 122.820 -0.089 0.000 2.365 139 A HA 0.864 5.184 4.320 -0.000 0.000 0.318 139 A C -0.759 176.754 177.584 -0.118 0.000 1.091 139 A CA -0.422 51.550 52.037 -0.108 0.000 0.763 139 A CB 0.748 19.719 19.000 -0.048 0.000 1.248 139 A HN 2.106 nan 8.150 nan 0.000 0.442 140 L N -0.788 120.328 121.223 -0.178 0.000 2.600 140 L HA 1.079 5.419 4.340 -0.000 0.000 0.257 140 L C -0.004 176.799 176.870 -0.113 0.000 1.048 140 L CA 0.135 54.896 54.840 -0.131 0.000 0.869 140 L CB 1.278 43.223 42.059 -0.191 0.000 1.482 140 L HN 1.487 nan 8.230 nan 0.000 0.408 141 G N -1.451 107.411 108.800 0.105 0.000 2.435 141 G HA2 0.559 4.519 3.960 -0.000 0.000 0.296 141 G HA3 0.559 4.519 3.960 -0.000 0.000 0.296 141 G C -1.966 173.248 174.900 0.524 0.000 1.240 141 G CA -0.064 45.258 45.100 0.369 0.000 0.872 141 G HN 0.844 nan 8.290 nan 0.000 0.480 142 c N -0.676 118.193 118.600 0.448 0.000 2.686 142 c HA 0.686 5.256 4.570 -0.000 0.000 0.318 142 c C -0.940 173.265 174.090 0.190 0.000 1.160 142 c CA -0.536 55.936 56.329 0.239 0.000 1.396 142 c CB 0.976 43.517 42.510 0.052 0.000 1.924 142 c HN 0.797 nan 8.230 nan 0.000 0.471 143 L N 4.453 125.777 121.223 0.168 0.000 2.277 143 L HA 0.602 4.942 4.340 -0.000 0.000 0.284 143 L C -0.494 176.441 176.870 0.109 0.000 1.028 143 L CA 0.136 55.081 54.840 0.175 0.000 0.835 143 L CB 0.950 43.160 42.059 0.252 0.000 1.215 143 L HN 0.516 nan 8.230 nan 0.000 0.425 144 V N 5.559 125.527 119.914 0.089 0.000 2.356 144 V HA 0.317 4.437 4.120 -0.000 0.000 0.258 144 V C 0.392 176.579 176.094 0.156 0.000 1.065 144 V CA -0.411 61.908 62.300 0.031 0.000 0.935 144 V CB 0.218 32.021 31.823 -0.034 0.000 1.061 144 V HN 0.689 nan 8.190 nan 0.000 0.484 145 K N 3.001 123.461 120.400 0.101 0.000 2.207 145 K HA 0.392 4.712 4.320 -0.000 0.000 0.255 145 K C -0.444 176.254 176.600 0.163 0.000 0.941 145 K CA -0.634 55.758 56.287 0.176 0.000 0.825 145 K CB 0.952 33.599 32.500 0.245 0.000 1.119 145 K HN 0.658 nan 8.250 nan 0.000 0.430 146 D N 2.426 122.912 120.400 0.143 0.000 2.812 146 D HA -0.231 4.409 4.640 -0.000 0.000 0.237 146 D C -1.030 175.339 176.300 0.115 0.000 1.162 146 D CA 1.186 55.233 54.000 0.078 0.000 0.740 146 D CB -1.311 39.533 40.800 0.073 0.000 1.000 146 D HN 0.458 nan 8.370 nan 0.000 0.416 147 Y N -1.228 119.102 120.300 0.049 0.000 2.621 147 Y HA 0.819 5.369 4.550 -0.000 0.000 0.334 147 Y C -0.718 175.315 175.900 0.222 0.000 1.074 147 Y CA -1.857 56.223 58.100 -0.033 0.000 1.149 147 Y CB 1.510 39.748 38.460 -0.370 0.000 1.302 147 Y HN -0.003 nan 8.280 nan 0.000 0.501 148 F N 2.740 122.776 119.950 0.143 0.000 2.669 148 F HA 0.590 5.117 4.527 -0.000 0.000 0.315 148 F C -3.158 172.893 175.800 0.419 0.000 1.109 148 F CA -1.786 56.377 58.000 0.272 0.000 1.028 148 F CB 2.096 41.196 39.000 0.165 0.000 1.287 148 F HN 0.481 nan 8.300 nan 0.000 0.452 149 P HA 0.270 nan 4.420 nan 0.000 0.325 149 P C -0.956 176.266 177.300 -0.131 0.000 1.298 149 P CA -0.203 62.349 63.100 -0.912 0.000 0.771 149 P CB 1.211 32.187 31.700 -1.206 0.000 1.389 150 E N 0.227 120.198 120.200 -0.382 0.000 2.392 150 E HA 0.247 4.597 4.350 -0.000 0.000 0.259 150 E C -1.733 174.819 176.600 -0.081 0.000 1.108 150 E CA -0.920 55.346 56.400 -0.224 0.000 0.916 150 E CB -0.176 29.275 29.700 -0.414 0.000 0.989 150 E HN 0.424 nan 8.360 nan 0.000 0.432 151 P HA 0.426 nan 4.420 nan 0.000 0.290 151 P C -0.974 176.365 177.300 0.064 0.000 1.302 151 P CA -0.652 62.460 63.100 0.020 0.000 0.893 151 P CB 1.608 33.293 31.700 -0.026 0.000 1.272 152 V N -0.133 119.752 119.914 -0.048 0.000 2.876 152 V HA 0.571 4.691 4.120 -0.000 0.000 0.312 152 V C -0.006 176.016 176.094 -0.119 0.000 1.085 152 V CA -0.347 61.839 62.300 -0.190 0.000 0.945 152 V CB 2.253 33.683 31.823 -0.656 0.000 1.017 152 V HN 0.908 nan 8.190 nan 0.000 0.428 153 T N 1.271 115.759 114.554 -0.110 0.000 2.887 153 T HA 0.906 5.256 4.350 -0.000 0.000 0.288 153 T C -0.845 173.797 174.700 -0.097 0.000 1.021 153 T CA -0.607 61.447 62.100 -0.076 0.000 1.000 153 T CB 1.853 70.686 68.868 -0.058 0.000 1.034 153 T HN 0.413 nan 8.240 nan 0.000 0.467 163 S N -0.436 115.288 115.700 0.041 0.000 3.521 163 S HA -0.172 4.298 4.470 -0.000 0.000 0.328 163 S C 1.280 175.898 174.600 0.031 0.000 1.165 163 S CA 1.863 60.073 58.200 0.016 0.000 0.941 163 S CB -1.349 61.855 63.200 0.008 0.000 0.951 163 S HN 1.140 nan 8.310 nan 0.000 0.539 164 G N -0.583 108.254 108.800 0.061 0.000 2.194 164 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.236 164 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.236 164 G C 0.917 175.857 174.900 0.067 0.000 0.987 164 G CA 0.926 46.062 45.100 0.062 0.000 0.635 164 G HN 1.618 nan 8.290 nan 0.000 0.520 165 A N -0.637 122.226 122.820 0.072 0.000 1.902 165 A HA 0.463 4.783 4.320 -0.000 0.000 0.217 165 A C 1.328 178.957 177.584 0.075 0.000 1.181 165 A CA 1.819 53.892 52.037 0.061 0.000 0.623 165 A CB -0.073 18.958 19.000 0.052 0.000 0.818 165 A HN 1.380 nan 8.150 nan 0.000 0.443 166 L N 0.636 121.933 121.223 0.123 0.000 2.264 166 L HA 0.496 4.836 4.340 -0.000 0.000 0.289 166 L C 0.870 177.803 176.870 0.106 0.000 1.044 166 L CA 1.057 55.969 54.840 0.120 0.000 0.807 166 L CB 1.457 43.627 42.059 0.185 0.000 1.192 166 L HN 0.330 nan 8.230 nan 0.000 0.425 167 T N -0.991 113.587 114.554 0.039 0.000 3.010 167 T HA 0.165 4.515 4.350 -0.000 0.000 0.253 167 T C 0.755 175.424 174.700 -0.052 0.000 0.939 167 T CA 0.304 62.413 62.100 0.015 0.000 0.910 167 T CB -0.203 68.675 68.868 0.017 0.000 1.226 167 T HN 0.460 nan 8.240 nan 0.000 0.508 168 S N 1.249 116.917 115.700 -0.054 0.000 2.516 168 S HA 0.521 4.991 4.470 -0.000 0.000 0.282 168 S C 0.947 175.459 174.600 -0.147 0.000 1.286 168 S CA 0.863 59.012 58.200 -0.085 0.000 1.066 168 S CB -0.747 62.422 63.200 -0.052 0.000 0.884 168 S HN 1.428 nan 8.310 nan 0.000 0.491 172 H N 1.668 120.704 119.070 -0.057 0.000 3.177 172 H HA 0.446 5.002 4.556 -0.000 0.000 0.314 172 H C -0.683 174.573 175.328 -0.120 0.000 1.059 172 H CA -0.377 55.567 56.048 -0.174 0.000 1.515 172 H CB 2.126 31.738 29.762 -0.250 0.000 1.672 172 H HN 0.593 nan 8.280 nan 0.000 0.514 173 T N 4.777 119.338 114.554 0.011 0.000 2.744 173 T HA 0.319 4.669 4.350 -0.000 0.000 0.291 173 T C 0.418 175.103 174.700 -0.026 0.000 0.957 173 T CA -0.356 61.814 62.100 0.117 0.000 1.002 173 T CB 0.109 69.051 68.868 0.124 0.000 0.919 173 T HN 0.167 nan 8.240 nan 0.000 0.468 174 F N 3.665 123.691 119.950 0.127 0.000 2.371 174 F HA 0.393 4.920 4.527 -0.000 0.000 0.329 174 F C -1.607 174.253 175.800 0.100 0.000 1.107 174 F CA -2.422 55.638 58.000 0.099 0.000 1.137 174 F CB 0.191 39.243 39.000 0.086 0.000 1.214 174 F HN 0.340 nan 8.300 nan 0.000 0.536 175 P HA 0.107 nan 4.420 nan 0.000 0.267 175 P C -0.861 176.573 177.300 0.223 0.000 1.200 175 P CA -0.158 63.052 63.100 0.184 0.000 0.772 175 P CB 0.485 32.274 31.700 0.148 0.000 0.855 176 A N 2.174 125.122 122.820 0.213 0.000 2.313 176 A HA 0.513 4.833 4.320 -0.000 0.000 0.261 176 A C -0.062 177.665 177.584 0.237 0.000 1.090 176 A CA -0.218 51.974 52.037 0.258 0.000 0.807 176 A CB 0.096 19.280 19.000 0.308 0.000 1.055 176 A HN 0.444 nan 8.150 nan 0.000 0.492 177 V N -0.537 119.507 119.914 0.217 0.000 2.680 177 V HA 0.636 4.756 4.120 -0.000 0.000 0.309 177 V C -0.285 175.864 176.094 0.091 0.000 1.052 177 V CA -0.862 61.527 62.300 0.148 0.000 0.908 177 V CB 1.451 33.325 31.823 0.085 0.000 1.001 177 V HN 0.835 nan 8.190 nan 0.000 0.431 178 L N 3.876 125.101 121.223 0.004 0.000 2.261 178 L HA 0.436 4.776 4.340 -0.000 0.000 0.289 178 L C 0.519 177.288 176.870 -0.169 0.000 1.059 178 L CA -0.097 54.588 54.840 -0.258 0.000 0.816 178 L CB 1.034 42.958 42.059 -0.225 0.000 1.191 178 L HN 0.871 nan 8.230 nan 0.000 0.431 179 Q N 2.131 121.814 119.800 -0.194 0.000 2.396 179 Q HA 0.231 4.571 4.340 -0.000 0.000 0.221 179 Q C 0.503 176.431 176.000 -0.120 0.000 1.025 179 Q CA -0.514 55.219 55.803 -0.117 0.000 0.946 179 Q CB 0.973 29.655 28.738 -0.094 0.000 1.224 179 Q HN 0.784 nan 8.270 nan 0.000 0.539 183 G N 1.529 110.209 108.800 -0.201 0.000 2.159 183 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.227 183 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.227 183 G C -0.207 174.489 174.900 -0.340 0.000 0.986 183 G CA 0.190 45.127 45.100 -0.272 0.000 0.651 183 G HN 0.695 nan 8.290 nan 0.000 0.523 184 L N -0.002 121.051 121.223 -0.283 0.000 2.331 184 L HA 0.687 5.027 4.340 -0.000 0.000 0.275 184 L C 0.272 176.915 176.870 -0.378 0.000 1.022 184 L CA -1.522 53.180 54.840 -0.230 0.000 0.812 184 L CB 1.101 43.096 42.059 -0.106 0.000 1.257 184 L HN 0.074 nan 8.230 nan 0.000 0.435 185 Y N 0.617 120.719 120.300 -0.330 0.000 2.320 185 Y HA 0.427 4.977 4.550 -0.000 0.000 0.324 185 Y C 0.509 176.140 175.900 -0.449 0.000 1.190 185 Y CA 0.045 57.828 58.100 -0.528 0.000 1.215 185 Y CB 1.854 39.690 38.460 -1.040 0.000 1.221 185 Y HN 0.464 nan 8.280 nan 0.000 0.486 186 S N 3.522 119.242 115.700 0.034 0.000 2.541 186 S HA 0.856 5.326 4.470 -0.000 0.000 0.280 186 S C -1.704 173.051 174.600 0.259 0.000 1.112 186 S CA -0.606 57.702 58.200 0.180 0.000 0.925 186 S CB 0.656 63.922 63.200 0.111 0.000 1.067 186 S HN 0.616 nan 8.310 nan 0.000 0.479 187 L N 1.140 122.543 121.223 0.299 0.000 2.568 187 L HA 0.977 5.317 4.340 -0.000 0.000 0.257 187 L C -0.856 176.144 176.870 0.216 0.000 1.024 187 L CA -0.598 54.400 54.840 0.263 0.000 0.854 187 L CB 1.455 43.697 42.059 0.305 0.000 1.460 187 L HN 0.652 nan 8.230 nan 0.000 0.409 188 S N -0.338 115.502 115.700 0.233 0.000 2.548 188 S HA 0.879 5.349 4.470 -0.000 0.000 0.286 188 S C -0.729 174.103 174.600 0.387 0.000 1.098 188 S CA -0.345 57.994 58.200 0.232 0.000 0.930 188 S CB 1.576 64.840 63.200 0.106 0.000 1.070 188 S HN 1.158 nan 8.310 nan 0.000 0.480 189 S N 1.229 117.156 115.700 0.379 0.000 2.647 189 S HA 0.709 5.179 4.470 -0.000 0.000 0.300 189 S C -0.484 174.436 174.600 0.533 0.000 1.129 189 S CA -0.406 58.082 58.200 0.480 0.000 1.029 189 S CB 0.433 63.898 63.200 0.442 0.000 1.007 189 S HN 1.650 nan 8.310 nan 0.000 0.484 190 V N 2.547 122.708 119.914 0.412 0.000 3.113 190 V HA 1.017 5.137 4.120 -0.000 0.000 0.316 190 V C -0.747 175.272 176.094 -0.126 0.000 1.125 190 V CA -0.682 61.718 62.300 0.168 0.000 1.026 190 V CB 1.600 33.547 31.823 0.207 0.000 1.080 190 V HN 0.816 nan 8.190 nan 0.000 0.444 191 V N 1.669 121.367 119.914 -0.360 0.000 2.891 191 V HA 0.745 4.865 4.120 -0.000 0.000 0.304 191 V C -0.242 175.638 176.094 -0.356 0.000 1.171 191 V CA 0.524 62.535 62.300 -0.482 0.000 0.943 191 V CB 2.501 33.781 31.823 -0.904 0.000 1.037 191 V HN 1.490 nan 8.190 nan 0.000 0.427 192 T N 4.031 118.437 114.554 -0.246 0.000 2.795 192 T HA 0.820 5.170 4.350 -0.000 0.000 0.282 192 T C -0.331 174.251 174.700 -0.197 0.000 0.980 192 T CA -0.176 61.818 62.100 -0.176 0.000 1.012 192 T CB 1.299 70.118 68.868 -0.081 0.000 0.936 192 T HN 1.594 nan 8.240 nan 0.000 0.457 193 V N -0.739 119.062 119.914 -0.188 0.000 3.181 193 V HA 0.806 4.926 4.120 -0.000 0.000 0.308 193 V C -3.261 172.793 176.094 -0.067 0.000 1.214 193 V CA -3.370 58.848 62.300 -0.136 0.000 1.053 193 V CB 1.477 33.177 31.823 -0.205 0.000 1.069 193 V HN 0.597 nan 8.190 nan 0.000 0.441 194 P HA 0.206 nan 4.420 nan 0.000 0.268 194 P C 0.979 178.284 177.300 0.008 0.000 1.204 194 P CA 0.538 63.638 63.100 -0.000 0.000 0.768 194 P CB 1.043 32.753 31.700 0.018 0.000 0.842 195 S N 1.519 117.220 115.700 0.001 0.000 2.419 195 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 195 S C 1.753 176.369 174.600 0.026 0.000 1.016 195 S CA 1.529 59.733 58.200 0.007 0.000 0.974 195 S CB -1.292 61.910 63.200 0.002 0.000 0.786 195 S HN 0.503 nan 8.310 nan 0.000 0.492 196 S N 1.058 116.774 115.700 0.027 0.000 2.515 196 S HA 0.065 4.535 4.470 -0.000 0.000 0.231 196 S C 1.719 176.347 174.600 0.048 0.000 0.987 196 S CA 0.806 59.025 58.200 0.031 0.000 0.936 196 S CB -0.673 62.540 63.200 0.022 0.000 0.766 196 S HN 0.465 nan 8.310 nan 0.000 0.528 197 S N 1.616 117.360 115.700 0.073 0.000 2.461 197 S HA 0.259 4.729 4.470 -0.000 0.000 0.228 197 S C 1.629 176.327 174.600 0.163 0.000 1.005 197 S CA 0.439 58.709 58.200 0.118 0.000 0.942 197 S CB -0.432 62.884 63.200 0.193 0.000 0.776 197 S HN 0.484 nan 8.310 nan 0.000 0.514 198 L N 0.890 122.201 121.223 0.146 0.000 2.042 198 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 198 L C 2.561 179.494 176.870 0.106 0.000 1.076 198 L CA 1.381 56.313 54.840 0.153 0.000 0.749 198 L CB -0.963 41.150 42.059 0.089 0.000 0.893 198 L HN 0.410 nan 8.230 nan 0.000 0.432 199 G N -1.082 107.758 108.800 0.067 0.000 2.848 199 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.208 199 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.208 199 G C 0.684 175.602 174.900 0.030 0.000 1.152 199 G CA 0.814 45.941 45.100 0.044 0.000 0.789 199 G HN 0.448 nan 8.290 nan 0.000 0.531 206 Y N 2.795 123.173 120.300 0.131 0.000 2.345 206 Y HA 0.721 5.271 4.550 -0.000 0.000 0.331 206 Y C 0.170 176.247 175.900 0.295 0.000 0.959 206 Y CA -1.348 56.895 58.100 0.238 0.000 1.204 206 Y CB 1.401 39.989 38.460 0.213 0.000 1.135 206 Y HN 0.696 nan 8.280 nan 0.000 0.477 207 I N 4.100 124.905 120.570 0.393 0.000 2.436 207 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 207 I C -0.548 175.508 176.117 -0.103 0.000 1.010 207 I CA -0.918 60.468 61.300 0.143 0.000 1.098 207 I CB 1.261 39.294 38.000 0.054 0.000 1.266 207 I HN 0.629 nan 8.210 nan 0.000 0.434 208 c N 3.039 121.337 118.600 -0.504 0.000 2.350 208 c HA 0.603 5.173 4.570 -0.000 0.000 0.348 208 c C -0.227 173.565 174.090 -0.496 0.000 1.260 208 c CA -0.819 54.897 56.329 -1.022 0.000 1.966 208 c CB -0.233 41.352 42.510 -1.542 0.000 2.380 208 c HN 0.802 nan 8.230 nan 0.000 0.535 209 N N 2.049 120.496 118.700 -0.420 0.000 2.469 209 N HA 0.564 5.304 4.740 -0.000 0.000 0.253 209 N C -0.936 174.435 175.510 -0.232 0.000 0.970 209 N CA -0.452 52.453 53.050 -0.242 0.000 0.940 209 N CB 1.676 40.067 38.487 -0.159 0.000 1.128 209 N HN 0.648 nan 8.380 nan 0.000 0.503 210 V N 2.036 121.831 119.914 -0.198 0.000 2.483 210 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 210 V C -0.247 175.769 176.094 -0.130 0.000 1.035 210 V CA -0.778 61.415 62.300 -0.178 0.000 0.896 210 V CB 1.515 33.221 31.823 -0.194 0.000 0.986 210 V HN 0.698 nan 8.190 nan 0.000 0.447 211 N N 2.332 120.962 118.700 -0.116 0.000 2.352 211 N HA 0.318 5.058 4.740 -0.000 0.000 0.291 211 N C -1.411 174.074 175.510 -0.042 0.000 1.040 211 N CA -0.424 52.581 53.050 -0.075 0.000 0.864 211 N CB 1.710 40.154 38.487 -0.071 0.000 1.440 211 N HN 0.923 nan 8.380 nan 0.000 0.483 212 H N 3.508 122.495 119.070 -0.139 0.000 2.791 212 H HA 0.154 4.710 4.556 -0.000 0.000 0.272 212 H C 0.554 175.836 175.328 -0.078 0.000 1.188 212 H CA -0.255 55.711 56.048 -0.135 0.000 1.436 212 H CB 1.019 30.699 29.762 -0.137 0.000 1.467 212 H HN 0.593 nan 8.280 nan 0.000 0.500 213 K N 3.620 123.873 120.400 -0.244 0.000 2.032 213 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 213 K C -0.992 175.432 176.600 -0.293 0.000 1.048 213 K CA 1.302 57.459 56.287 -0.217 0.000 0.927 213 K CB -0.428 31.978 32.500 -0.157 0.000 0.712 213 K HN 0.435 nan 8.250 nan 0.000 0.441 214 P HA -0.182 nan 4.420 nan 0.000 0.218 214 P C 0.870 178.035 177.300 -0.224 0.000 1.152 214 P CA 1.882 64.751 63.100 -0.385 0.000 0.857 214 P CB 0.045 31.421 31.700 -0.539 0.000 0.787 215 S N -3.412 112.156 115.700 -0.220 0.000 2.568 215 S HA 0.143 4.613 4.470 -0.000 0.000 0.232 215 S C 0.417 175.018 174.600 0.001 0.000 0.975 215 S CA -0.448 57.757 58.200 0.009 0.000 0.949 215 S CB -0.932 62.390 63.200 0.203 0.000 0.829 215 S HN 0.010 nan 8.310 nan 0.000 0.479 216 N N 1.423 120.091 118.700 -0.053 0.000 2.727 216 N HA -0.119 4.621 4.740 -0.000 0.000 0.249 216 N C -1.013 174.492 175.510 -0.009 0.000 1.048 216 N CA 1.349 54.378 53.050 -0.035 0.000 0.714 216 N CB -2.028 36.444 38.487 -0.024 0.000 0.959 216 N HN 0.547 nan 8.380 nan 0.000 0.544 217 T N 1.048 115.608 114.554 0.011 0.000 2.767 217 T HA 0.449 4.799 4.350 -0.000 0.000 0.284 217 T C 0.486 175.179 174.700 -0.011 0.000 0.973 217 T CA -0.472 61.639 62.100 0.018 0.000 0.996 217 T CB 1.770 70.675 68.868 0.061 0.000 0.927 217 T HN 0.035 nan 8.240 nan 0.000 0.456 218 K N 2.506 122.889 120.400 -0.029 0.000 2.545 218 K HA 0.658 4.978 4.320 -0.000 0.000 0.252 218 K C -1.347 175.219 176.600 -0.057 0.000 0.948 218 K CA -0.772 55.487 56.287 -0.047 0.000 0.827 218 K CB 2.245 34.720 32.500 -0.042 0.000 1.128 218 K HN 0.278 nan 8.250 nan 0.000 0.429 219 V N 2.022 121.888 119.914 -0.080 0.000 2.735 219 V HA 0.354 4.474 4.120 -0.000 0.000 0.310 219 V C -0.937 175.092 176.094 -0.107 0.000 1.061 219 V CA -0.857 61.390 62.300 -0.089 0.000 0.913 219 V CB 2.158 33.916 31.823 -0.108 0.000 1.005 219 V HN 0.734 nan 8.190 nan 0.000 0.428 220 D N 3.282 123.628 120.400 -0.090 0.000 2.389 220 D HA 0.272 4.912 4.640 -0.000 0.000 0.256 220 D C -0.621 175.634 176.300 -0.074 0.000 1.239 220 D CA -0.568 53.376 54.000 -0.094 0.000 0.925 220 D CB 2.194 42.956 40.800 -0.065 0.000 1.145 220 D HN 0.406 nan 8.370 nan 0.000 0.542 221 K N 2.128 122.471 120.400 -0.096 0.000 2.234 221 K HA 0.224 4.544 4.320 -0.000 0.000 0.277 221 K C -0.073 176.524 176.600 -0.004 0.000 1.038 221 K CA -0.619 55.640 56.287 -0.047 0.000 0.888 221 K CB 1.357 33.826 32.500 -0.052 0.000 1.091 221 K HN 0.098 nan 8.250 nan 0.000 0.467 226 E N 4.554 124.843 120.200 0.148 0.000 2.235 226 E HA 0.642 4.992 4.350 -0.000 0.000 0.265 226 E C -2.471 174.190 176.600 0.101 0.000 0.940 226 E CA -1.879 54.596 56.400 0.125 0.000 0.819 226 E CB 2.303 32.059 29.700 0.093 0.000 1.206 226 E HN 0.428 nan 8.360 nan 0.000 0.409 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.139 63.100 0.065 0.000 0.800 227 P CB 0.000 31.736 31.700 0.060 0.000 0.726