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 2gfb_1_I DATA FIRST_RESID 1 DATA SEQUENCE QIQMTQSPSS LSASLGERVS LTcRASQEIS GYLSWLQQKP DGTIKRLIYA DATA SEQUENCE ASTLDSGVPK RFSGSRSGSD YSLTISSLES EDFADYYcLQ YASSPYTFGG DATA SEQUENCE GTKLEILRGG AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 175.991 176.000 -0.014 0.000 1.003 1 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 1 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 2 I N 1.916 122.478 120.570 -0.014 0.000 2.519 2 I HA 0.236 4.405 4.170 -0.000 0.000 0.287 2 I C 0.442 176.556 176.117 -0.004 0.000 1.047 2 I CA -0.505 60.788 61.300 -0.012 0.000 1.381 2 I CB 0.942 38.928 38.000 -0.024 0.000 1.417 2 I HN 0.076 nan 8.210 nan 0.000 0.540 3 Q N 6.121 125.923 119.800 0.004 0.000 2.257 3 Q HA 0.447 4.787 4.340 -0.000 0.000 0.255 3 Q C -0.739 175.270 176.000 0.016 0.000 0.920 3 Q CA -0.565 55.248 55.803 0.016 0.000 0.927 3 Q CB 1.992 30.743 28.738 0.022 0.000 1.229 3 Q HN 0.419 nan 8.270 nan 0.000 0.433 4 M N 2.182 121.795 119.600 0.022 0.000 2.088 4 M HA 0.288 4.768 4.480 -0.000 0.000 0.346 4 M C -0.380 175.948 176.300 0.046 0.000 1.111 4 M CA -0.364 54.946 55.300 0.016 0.000 1.017 4 M CB 0.951 33.549 32.600 -0.004 0.000 1.568 4 M HN 0.290 nan 8.290 nan 0.000 0.445 5 T N 3.552 118.139 114.554 0.054 0.000 2.743 5 T HA 0.415 4.765 4.350 -0.000 0.000 0.292 5 T C -0.085 174.671 174.700 0.093 0.000 0.972 5 T CA -0.459 61.683 62.100 0.070 0.000 0.967 5 T CB 1.165 70.072 68.868 0.065 0.000 0.926 5 T HN 0.562 nan 8.240 nan 0.000 0.459 6 Q N 2.532 122.394 119.800 0.103 0.000 2.312 6 Q HA 0.632 4.972 4.340 -0.000 0.000 0.263 6 Q C -0.892 175.180 176.000 0.120 0.000 0.995 6 Q CA -0.668 55.219 55.803 0.140 0.000 0.853 6 Q CB 1.015 29.844 28.738 0.152 0.000 1.300 6 Q HN 0.779 nan 8.270 nan 0.000 0.448 7 S N 3.286 119.068 115.700 0.136 0.000 2.541 7 S HA 0.721 5.191 4.470 -0.000 0.000 0.271 7 S C -2.890 171.764 174.600 0.090 0.000 1.133 7 S CA -1.293 56.963 58.200 0.094 0.000 0.876 7 S CB 2.074 65.320 63.200 0.077 0.000 1.105 7 S HN 0.525 nan 8.310 nan 0.000 0.470 8 P HA 0.398 nan 4.420 nan 0.000 0.281 8 P C 0.343 177.667 177.300 0.040 0.000 1.264 8 P CA -0.595 62.530 63.100 0.042 0.000 0.824 8 P CB 1.139 32.855 31.700 0.028 0.000 1.092 9 S N -0.270 115.448 115.700 0.032 0.000 2.402 9 S HA -0.018 4.452 4.470 -0.000 0.000 0.229 9 S C 1.083 175.690 174.600 0.012 0.000 1.021 9 S CA 1.157 59.369 58.200 0.020 0.000 0.974 9 S CB -0.397 62.815 63.200 0.020 0.000 0.800 9 S HN 0.805 nan 8.310 nan 0.000 0.484 10 S N -0.176 115.537 115.700 0.022 0.000 2.611 10 S HA 0.745 5.215 4.470 -0.000 0.000 0.268 10 S C -1.553 173.070 174.600 0.038 0.000 1.156 10 S CA -1.214 57.006 58.200 0.032 0.000 0.817 10 S CB 1.694 64.914 63.200 0.033 0.000 1.122 10 S HN 0.526 nan 8.310 nan 0.000 0.466 11 L N -2.536 118.720 121.223 0.055 0.000 2.789 11 L HA 0.873 5.213 4.340 -0.000 0.000 0.258 11 L C -1.346 175.575 176.870 0.086 0.000 0.966 11 L CA -0.686 54.187 54.840 0.055 0.000 0.916 11 L CB 1.422 43.501 42.059 0.033 0.000 1.475 11 L HN 0.635 nan 8.230 nan 0.000 0.418 12 S N 0.728 116.480 115.700 0.087 0.000 2.454 12 S HA 0.971 5.441 4.470 -0.000 0.000 0.306 12 S C -0.387 174.263 174.600 0.083 0.000 1.100 12 S CA -0.072 58.200 58.200 0.119 0.000 1.087 12 S CB 1.592 64.881 63.200 0.148 0.000 1.019 12 S HN 1.089 nan 8.310 nan 0.000 0.480 13 A N 2.249 125.115 122.820 0.077 0.000 2.449 13 A HA 0.789 5.109 4.320 -0.000 0.000 0.302 13 A C -0.203 177.398 177.584 0.030 0.000 1.048 13 A CA -0.760 51.300 52.037 0.038 0.000 0.708 13 A CB 1.218 20.227 19.000 0.015 0.000 1.274 13 A HN 0.636 nan 8.150 nan 0.000 0.410 14 S N 1.228 116.934 115.700 0.010 0.000 2.592 14 S HA 0.456 4.926 4.470 -0.000 0.000 0.271 14 S C 0.405 174.994 174.600 -0.018 0.000 1.326 14 S CA -0.514 57.681 58.200 -0.008 0.000 1.024 14 S CB 0.352 63.545 63.200 -0.012 0.000 0.921 14 S HN 0.553 nan 8.310 nan 0.000 0.527 15 L N 1.629 122.835 121.223 -0.027 0.000 2.483 15 L HA 0.295 4.635 4.340 -0.000 0.000 0.275 15 L C 1.665 178.514 176.870 -0.036 0.000 1.220 15 L CA 0.607 55.429 54.840 -0.030 0.000 0.833 15 L CB -0.373 41.666 42.059 -0.034 0.000 1.102 15 L HN 1.057 nan 8.230 nan 0.000 0.490 16 G N 0.900 109.673 108.800 -0.044 0.000 2.225 16 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 16 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 16 G C 0.270 175.137 174.900 -0.055 0.000 0.988 16 G CA -0.048 45.023 45.100 -0.049 0.000 0.625 16 G HN 0.640 nan 8.290 nan 0.000 0.527 17 E N 0.128 120.296 120.200 -0.053 0.000 2.345 17 E HA 0.480 4.830 4.350 -0.000 0.000 0.259 17 E C 0.538 177.089 176.600 -0.081 0.000 1.117 17 E CA -0.718 55.649 56.400 -0.055 0.000 0.913 17 E CB 0.905 30.581 29.700 -0.040 0.000 1.057 17 E HN 0.345 nan 8.360 nan 0.000 0.432 18 R N 0.905 121.356 120.500 -0.081 0.000 2.404 18 R HA 0.391 4.731 4.340 -0.000 0.000 0.291 18 R C -1.286 174.950 176.300 -0.107 0.000 1.025 18 R CA -0.390 55.647 56.100 -0.105 0.000 0.991 18 R CB 0.859 31.107 30.300 -0.087 0.000 1.053 18 R HN 0.224 nan 8.270 nan 0.000 0.479 19 V N 2.437 122.264 119.914 -0.146 0.000 2.709 19 V HA 0.412 4.532 4.120 -0.000 0.000 0.308 19 V C -0.976 175.016 176.094 -0.171 0.000 1.062 19 V CA -0.696 61.515 62.300 -0.149 0.000 0.901 19 V CB 2.379 34.093 31.823 -0.182 0.000 1.003 19 V HN 0.860 nan 8.190 nan 0.000 0.425 20 S N 5.296 120.913 115.700 -0.138 0.000 2.756 20 S HA 0.669 5.138 4.470 -0.000 0.000 0.303 20 S C -0.672 173.856 174.600 -0.120 0.000 1.135 20 S CA -0.512 57.604 58.200 -0.140 0.000 1.066 20 S CB 0.953 64.101 63.200 -0.087 0.000 1.008 20 S HN 0.509 nan 8.310 nan 0.000 0.482 21 L N 2.462 123.569 121.223 -0.193 0.000 2.360 21 L HA 0.698 5.038 4.340 -0.000 0.000 0.271 21 L C 0.131 177.025 176.870 0.040 0.000 1.057 21 L CA -0.540 54.243 54.840 -0.095 0.000 0.803 21 L CB 1.449 43.392 42.059 -0.194 0.000 1.207 21 L HN 0.464 nan 8.230 nan 0.000 0.445 22 T N -0.265 114.422 114.554 0.222 0.000 2.893 22 T HA 0.484 4.834 4.350 -0.000 0.000 0.291 22 T C -1.040 173.905 174.700 0.409 0.000 1.028 22 T CA -0.427 61.861 62.100 0.313 0.000 0.995 22 T CB 1.783 70.754 68.868 0.173 0.000 1.051 22 T HN 0.515 nan 8.240 nan 0.000 0.470 23 c N 2.131 120.984 118.600 0.423 0.000 2.482 23 c HA 0.654 5.224 4.570 -0.000 0.000 0.317 23 c C -0.356 173.882 174.090 0.246 0.000 1.197 23 c CA -0.884 55.593 56.329 0.247 0.000 1.432 23 c CB 0.979 43.495 42.510 0.010 0.000 2.062 23 c HN 0.882 nan 8.230 nan 0.000 0.471 24 R N 2.372 122.969 120.500 0.162 0.000 2.439 24 R HA 0.690 5.030 4.340 -0.000 0.000 0.310 24 R C -0.460 175.899 176.300 0.098 0.000 0.955 24 R CA -0.114 56.079 56.100 0.156 0.000 0.853 24 R CB 1.531 31.899 30.300 0.113 0.000 1.171 24 R HN 0.789 nan 8.270 nan 0.000 0.449 25 A N 1.312 124.197 122.820 0.107 0.000 2.310 25 A HA 0.244 4.563 4.320 -0.000 0.000 0.299 25 A C 1.151 178.760 177.584 0.042 0.000 1.147 25 A CA -0.520 51.540 52.037 0.039 0.000 0.818 25 A CB 0.839 19.838 19.000 -0.001 0.000 1.096 25 A HN 0.891 nan 8.150 nan 0.000 0.495 26 S N 1.009 116.721 115.700 0.021 0.000 2.469 26 S HA -0.031 4.439 4.470 -0.000 0.000 0.238 26 S C 0.563 175.172 174.600 0.014 0.000 0.998 26 S CA 1.129 59.340 58.200 0.019 0.000 0.957 26 S CB -0.507 62.701 63.200 0.013 0.000 0.764 26 S HN 1.022 nan 8.310 nan 0.000 0.514 27 Q N -1.012 118.795 119.800 0.010 0.000 2.527 27 Q HA 0.399 4.739 4.340 -0.000 0.000 0.280 27 Q C -1.542 174.460 176.000 0.002 0.000 0.977 27 Q CA -1.033 54.773 55.803 0.004 0.000 0.837 27 Q CB 0.585 29.319 28.738 -0.006 0.000 1.454 27 Q HN -0.025 nan 8.270 nan 0.000 0.387 28 E N 1.813 122.014 120.200 0.002 0.000 2.653 28 E HA -0.047 4.303 4.350 -0.000 0.000 0.264 28 E C 0.348 176.924 176.600 -0.039 0.000 0.949 28 E CA 0.966 57.366 56.400 0.001 0.000 0.953 28 E CB 0.462 30.155 29.700 -0.012 0.000 0.925 28 E HN 0.639 nan 8.360 nan 0.000 0.475 29 I N -0.881 119.664 120.570 -0.042 0.000 4.442 29 I HA 0.119 4.289 4.170 -0.000 0.000 0.331 29 I C 0.069 176.066 176.117 -0.200 0.000 1.364 29 I CA -0.434 60.784 61.300 -0.138 0.000 1.207 29 I CB 0.332 38.221 38.000 -0.184 0.000 1.298 29 I HN 0.228 nan 8.210 nan 0.000 0.463 30 S N 1.889 117.530 115.700 -0.097 0.000 3.581 30 S HA -0.185 4.285 4.470 -0.000 0.000 0.354 30 S C 1.411 176.001 174.600 -0.016 0.000 1.059 30 S CA 0.985 59.120 58.200 -0.108 0.000 1.060 30 S CB -2.118 60.905 63.200 -0.295 0.000 0.908 30 S HN 1.569 nan 8.310 nan 0.000 0.475 31 G N -0.746 108.143 108.800 0.149 0.000 2.184 31 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.264 31 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.264 31 G C -0.100 174.874 174.900 0.122 0.000 0.975 31 G CA 0.342 45.588 45.100 0.244 0.000 0.642 31 G HN 0.675 nan 8.290 nan 0.000 0.536 32 Y N 0.471 120.538 120.300 -0.388 0.000 2.532 32 Y HA 0.577 5.127 4.550 -0.000 0.000 0.337 32 Y C 0.650 175.965 175.900 -0.976 0.000 1.274 32 Y CA -1.004 56.528 58.100 -0.947 0.000 1.817 32 Y CB 0.038 37.856 38.460 -1.070 0.000 1.769 32 Y HN 0.234 nan 8.280 nan 0.000 0.447 33 L N 1.486 122.481 121.223 -0.380 0.000 2.470 33 L HA 0.550 4.890 4.340 -0.000 0.000 0.268 33 L C -0.694 176.162 176.870 -0.024 0.000 0.964 33 L CA -0.168 54.492 54.840 -0.300 0.000 0.839 33 L CB 2.064 43.765 42.059 -0.596 0.000 1.276 33 L HN 0.162 nan 8.230 nan 0.000 0.403 34 S N 3.350 119.046 115.700 -0.007 0.000 2.621 34 S HA 0.670 5.140 4.470 -0.000 0.000 0.302 34 S C -1.549 172.992 174.600 -0.097 0.000 1.093 34 S CA -0.336 57.904 58.200 0.067 0.000 1.017 34 S CB 1.559 64.812 63.200 0.087 0.000 1.077 34 S HN 0.587 nan 8.310 nan 0.000 0.517 35 W N 2.178 123.567 121.300 0.149 0.000 2.619 35 W HA 0.613 5.273 4.660 -0.000 0.000 0.327 35 W C -0.991 175.621 176.519 0.155 0.000 1.027 35 W CA -0.558 56.891 57.345 0.174 0.000 1.233 35 W CB 0.885 30.444 29.460 0.165 0.000 1.370 35 W HN 0.305 nan 8.180 nan 0.000 0.453 36 L N 2.902 124.389 121.223 0.439 0.000 2.333 36 L HA 0.638 4.978 4.340 -0.000 0.000 0.269 36 L C -0.330 176.668 176.870 0.215 0.000 1.010 36 L CA -1.413 53.584 54.840 0.263 0.000 0.818 36 L CB 1.833 44.016 42.059 0.207 0.000 1.306 36 L HN 0.406 nan 8.230 nan 0.000 0.430 37 Q N 1.249 121.050 119.800 0.001 0.000 2.325 37 Q HA 0.378 4.717 4.340 -0.000 0.000 0.270 37 Q C -1.105 174.780 176.000 -0.193 0.000 1.020 37 Q CA -0.718 54.907 55.803 -0.296 0.000 0.785 37 Q CB 2.358 30.795 28.738 -0.500 0.000 1.259 37 Q HN 0.594 nan 8.270 nan 0.000 0.452 38 Q N 3.292 122.994 119.800 -0.163 0.000 2.421 38 Q HA 0.229 4.569 4.340 -0.000 0.000 0.242 38 Q C -0.957 174.945 176.000 -0.164 0.000 1.024 38 Q CA -0.596 55.140 55.803 -0.110 0.000 0.891 38 Q CB 0.831 29.552 28.738 -0.029 0.000 1.222 38 Q HN 0.509 nan 8.270 nan 0.000 0.483 39 K N 4.081 124.395 120.400 -0.143 0.000 2.397 39 K HA 0.030 4.350 4.320 -0.000 0.000 0.265 39 K C -1.848 174.682 176.600 -0.118 0.000 0.982 39 K CA -1.139 55.070 56.287 -0.131 0.000 0.931 39 K CB 0.519 32.975 32.500 -0.072 0.000 0.943 39 K HN 0.381 nan 8.250 nan 0.000 0.501 40 P HA -0.140 nan 4.420 nan 0.000 0.223 40 P C -0.363 176.923 177.300 -0.024 0.000 1.144 40 P CA 1.186 64.245 63.100 -0.068 0.000 0.783 40 P CB 0.109 31.821 31.700 0.021 0.000 0.771 41 D N -2.583 117.803 120.400 -0.024 0.000 2.342 41 D HA 0.139 4.779 4.640 -0.000 0.000 0.221 41 D C 1.415 177.698 176.300 -0.029 0.000 1.101 41 D CA 0.287 54.277 54.000 -0.016 0.000 0.837 41 D CB -0.604 40.190 40.800 -0.010 0.000 0.938 41 D HN 0.190 nan 8.370 nan 0.000 0.508 42 G N -0.158 108.616 108.800 -0.043 0.000 2.258 42 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.233 42 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.233 42 G C 0.499 175.362 174.900 -0.061 0.000 1.006 42 G CA 0.110 45.180 45.100 -0.051 0.000 0.620 42 G HN 0.421 nan 8.290 nan 0.000 0.511 43 T N 2.083 116.605 114.554 -0.054 0.000 2.831 43 T HA 0.434 4.784 4.350 -0.000 0.000 0.291 43 T C 0.682 175.341 174.700 -0.068 0.000 0.981 43 T CA 0.541 62.609 62.100 -0.054 0.000 1.174 43 T CB 0.797 69.639 68.868 -0.043 0.000 0.929 43 T HN 0.358 nan 8.240 nan 0.000 0.532 44 I N 3.778 124.309 120.570 -0.065 0.000 2.359 44 I HA 0.437 4.607 4.170 -0.000 0.000 0.294 44 I C 0.400 176.490 176.117 -0.044 0.000 0.987 44 I CA -0.539 60.722 61.300 -0.066 0.000 1.225 44 I CB 1.229 39.188 38.000 -0.069 0.000 1.366 44 I HN 0.335 nan 8.210 nan 0.000 0.466 45 K N 6.869 127.247 120.400 -0.038 0.000 2.565 45 K HA 0.348 4.668 4.320 -0.000 0.000 0.249 45 K C -0.962 175.635 176.600 -0.006 0.000 0.958 45 K CA -0.791 55.477 56.287 -0.031 0.000 0.806 45 K CB 1.966 34.437 32.500 -0.048 0.000 1.194 45 K HN 0.587 nan 8.250 nan 0.000 0.434 46 R N 4.132 124.636 120.500 0.005 0.000 2.389 46 R HA 0.092 4.432 4.340 -0.000 0.000 0.295 46 R C 0.473 176.797 176.300 0.041 0.000 1.075 46 R CA -0.277 55.850 56.100 0.045 0.000 1.005 46 R CB 0.574 30.887 30.300 0.021 0.000 0.987 46 R HN 0.483 nan 8.270 nan 0.000 0.452 47 L N 4.947 126.212 121.223 0.070 0.000 2.269 47 L HA 0.338 4.678 4.340 -0.000 0.000 0.200 47 L C 0.573 177.495 176.870 0.087 0.000 1.069 47 L CA 0.990 55.824 54.840 -0.009 0.000 0.804 47 L CB 0.008 41.986 42.059 -0.135 0.000 0.987 47 L HN 0.610 nan 8.230 nan 0.000 0.468 48 I N -1.212 119.477 120.570 0.199 0.000 2.647 48 I HA 0.266 4.436 4.170 -0.000 0.000 0.295 48 I C -1.204 175.076 176.117 0.271 0.000 1.078 48 I CA -0.985 60.440 61.300 0.208 0.000 1.048 48 I CB 2.364 40.522 38.000 0.264 0.000 1.239 48 I HN 0.022 nan 8.210 nan 0.000 0.421 49 Y N 3.210 123.579 120.300 0.115 0.000 2.605 49 Y HA 0.765 5.315 4.550 -0.000 0.000 0.343 49 Y C 0.366 176.353 175.900 0.145 0.000 1.036 49 Y CA -1.375 56.784 58.100 0.099 0.000 1.065 49 Y CB 1.234 39.674 38.460 -0.033 0.000 1.288 49 Y HN 0.723 nan 8.280 nan 0.000 0.481 50 A N 0.860 123.855 122.820 0.291 0.000 2.822 50 A HA 0.068 4.388 4.320 -0.000 0.000 0.287 50 A C 1.604 179.259 177.584 0.118 0.000 1.479 50 A CA 2.024 54.161 52.037 0.167 0.000 0.779 50 A CB -2.249 16.797 19.000 0.076 0.000 1.022 50 A HN 2.787 nan 8.150 nan 0.000 0.532 51 A N -3.041 119.877 122.820 0.164 0.000 4.320 51 A HA -0.199 4.121 4.320 -0.000 0.000 0.253 51 A C 2.096 179.825 177.584 0.241 0.000 0.699 51 A CA 2.923 55.110 52.037 0.250 0.000 1.188 51 A CB -2.220 16.995 19.000 0.359 0.000 1.126 51 A HN 2.575 nan 8.150 nan 0.000 0.699 52 S N -3.554 112.208 115.700 0.102 0.000 2.800 52 S HA 0.344 4.814 4.470 -0.000 0.000 0.266 52 S C 0.183 174.753 174.600 -0.050 0.000 1.029 52 S CA 0.857 59.093 58.200 0.061 0.000 1.302 52 S CB -0.109 63.130 63.200 0.065 0.000 1.212 52 S HN 0.878 nan 8.310 nan 0.000 0.683 53 T N 4.015 118.438 114.554 -0.218 0.000 2.761 53 T HA 0.509 4.859 4.350 -0.000 0.000 0.296 53 T C -0.397 174.087 174.700 -0.359 0.000 0.934 53 T CA -0.152 61.710 62.100 -0.396 0.000 1.091 53 T CB 0.592 68.956 68.868 -0.841 0.000 0.896 53 T HN 0.129 nan 8.240 nan 0.000 0.515 54 L N 4.220 125.370 121.223 -0.121 0.000 2.380 54 L HA 0.210 4.550 4.340 -0.000 0.000 0.273 54 L C 0.978 177.908 176.870 0.100 0.000 1.138 54 L CA 0.222 55.067 54.840 0.008 0.000 0.832 54 L CB 0.373 42.459 42.059 0.045 0.000 1.124 54 L HN 0.616 nan 8.230 nan 0.000 0.454 55 D N 0.572 121.081 120.400 0.182 0.000 2.371 55 D HA 0.100 4.740 4.640 -0.000 0.000 0.242 55 D C 0.012 176.387 176.300 0.123 0.000 1.218 55 D CA 0.029 54.173 54.000 0.240 0.000 0.945 55 D CB 0.905 41.797 40.800 0.155 0.000 1.137 55 D HN 0.629 nan 8.370 nan 0.000 0.464 56 S N -0.993 114.763 115.700 0.094 0.000 2.562 56 S HA 0.374 4.844 4.470 -0.000 0.000 0.281 56 S C 1.219 175.844 174.600 0.041 0.000 1.333 56 S CA 0.001 58.236 58.200 0.060 0.000 1.052 56 S CB 1.368 64.594 63.200 0.042 0.000 0.884 56 S HN 0.793 nan 8.310 nan 0.000 0.506 57 G N 0.861 109.686 108.800 0.041 0.000 2.205 57 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.261 57 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.261 57 G C 0.089 175.016 174.900 0.044 0.000 0.980 57 G CA 0.022 45.144 45.100 0.037 0.000 0.632 57 G HN 1.203 nan 8.290 nan 0.000 0.533 58 V N 2.923 122.864 119.914 0.044 0.000 2.470 58 V HA 0.345 4.465 4.120 -0.000 0.000 0.276 58 V C -1.227 174.935 176.094 0.113 0.000 1.040 58 V CA -1.060 61.264 62.300 0.039 0.000 1.008 58 V CB 1.006 32.824 31.823 -0.009 0.000 0.990 58 V HN 0.160 nan 8.190 nan 0.000 0.477 59 P HA -0.035 nan 4.420 nan 0.000 0.261 59 P C 0.537 177.978 177.300 0.235 0.000 1.165 59 P CA 0.090 63.328 63.100 0.231 0.000 0.759 59 P CB 0.446 32.354 31.700 0.347 0.000 0.772 60 K N 3.130 123.606 120.400 0.127 0.000 2.442 60 K HA -0.165 4.154 4.320 -0.000 0.000 0.199 60 K C 1.650 178.287 176.600 0.062 0.000 1.044 60 K CA 1.040 57.380 56.287 0.089 0.000 0.941 60 K CB -0.210 32.319 32.500 0.048 0.000 0.759 60 K HN 0.418 nan 8.250 nan 0.000 0.472 61 R N -1.007 119.509 120.500 0.027 0.000 2.323 61 R HA 0.046 4.386 4.340 -0.000 0.000 0.198 61 R C -0.416 175.740 176.300 -0.241 0.000 0.988 61 R CA 0.234 56.259 56.100 -0.126 0.000 1.041 61 R CB -0.128 30.043 30.300 -0.216 0.000 0.926 61 R HN -0.077 nan 8.270 nan 0.000 0.476 62 F N 1.383 121.313 119.950 -0.032 0.000 2.443 62 F HA 0.422 4.949 4.527 -0.000 0.000 0.335 62 F C 0.196 175.965 175.800 -0.050 0.000 1.104 62 F CA -0.466 57.501 58.000 -0.055 0.000 1.013 62 F CB 2.034 41.020 39.000 -0.022 0.000 1.136 62 F HN 0.078 nan 8.300 nan 0.000 0.470 63 S N 0.909 116.675 115.700 0.110 0.000 2.537 63 S HA 0.837 5.307 4.470 -0.000 0.000 0.271 63 S C -0.840 173.769 174.600 0.015 0.000 1.148 63 S CA -0.924 57.308 58.200 0.053 0.000 0.868 63 S CB 1.434 64.644 63.200 0.017 0.000 1.115 63 S HN 0.944 nan 8.310 nan 0.000 0.461 64 G N 0.622 109.455 108.800 0.055 0.000 2.454 64 G HA2 0.769 4.729 3.960 -0.000 0.000 0.329 64 G HA3 0.769 4.729 3.960 -0.000 0.000 0.329 64 G C -0.751 174.211 174.900 0.104 0.000 1.177 64 G CA -0.758 44.405 45.100 0.106 0.000 0.951 64 G HN 1.460 nan 8.290 nan 0.000 0.485 65 S N -0.026 115.752 115.700 0.131 0.000 2.596 65 S HA 0.736 5.206 4.470 -0.000 0.000 0.270 65 S C -1.057 173.582 174.600 0.065 0.000 1.155 65 S CA -1.067 57.179 58.200 0.076 0.000 0.827 65 S CB 2.494 65.710 63.200 0.028 0.000 1.130 65 S HN 0.703 nan 8.310 nan 0.000 0.467 66 R N 0.494 120.972 120.500 -0.038 0.000 2.561 66 R HA 0.626 4.965 4.340 -0.000 0.000 0.297 66 R C -1.513 174.679 176.300 -0.180 0.000 0.969 66 R CA -0.433 55.526 56.100 -0.236 0.000 0.879 66 R CB 1.922 32.012 30.300 -0.350 0.000 1.178 66 R HN 0.786 nan 8.270 nan 0.000 0.445 67 S N 2.203 117.787 115.700 -0.194 0.000 2.399 67 S HA 0.403 4.873 4.470 -0.000 0.000 0.215 67 S C 0.375 174.899 174.600 -0.126 0.000 1.456 67 S CA 0.037 58.168 58.200 -0.115 0.000 1.199 67 S CB 1.276 64.439 63.200 -0.062 0.000 1.063 67 S HN 1.055 nan 8.310 nan 0.000 0.476 68 G N 3.402 112.121 108.800 -0.134 0.000 2.565 68 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.295 68 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.295 68 G C 1.308 176.117 174.900 -0.152 0.000 1.165 68 G CA 0.661 45.699 45.100 -0.105 0.000 0.977 68 G HN 1.146 nan 8.290 nan 0.000 0.546 69 S N 0.502 116.156 115.700 -0.077 0.000 2.387 69 S HA 0.119 4.588 4.470 -0.000 0.000 0.226 69 S C 0.692 175.278 174.600 -0.025 0.000 1.026 69 S CA 1.579 59.767 58.200 -0.020 0.000 0.972 69 S CB -0.103 63.114 63.200 0.029 0.000 0.814 69 S HN 0.631 nan 8.310 nan 0.000 0.477 70 D N 1.717 122.083 120.400 -0.056 0.000 2.401 70 D HA 0.333 4.973 4.640 -0.000 0.000 0.254 70 D C -1.131 175.120 176.300 -0.082 0.000 1.192 70 D CA 0.354 54.359 54.000 0.009 0.000 0.885 70 D CB 0.129 40.941 40.800 0.019 0.000 1.147 70 D HN 0.363 nan 8.370 nan 0.000 0.478 71 Y N 0.732 121.123 120.300 0.151 0.000 2.335 71 Y HA 0.383 4.933 4.550 -0.000 0.000 0.338 71 Y C 0.292 176.405 175.900 0.356 0.000 0.977 71 Y CA -0.573 57.663 58.100 0.227 0.000 1.114 71 Y CB 1.594 40.175 38.460 0.201 0.000 1.182 71 Y HN 0.108 nan 8.280 nan 0.000 0.463 72 S N 4.002 119.936 115.700 0.389 0.000 2.561 72 S HA 0.444 4.914 4.470 -0.000 0.000 0.303 72 S C -1.418 173.166 174.600 -0.026 0.000 1.110 72 S CA -0.626 57.696 58.200 0.203 0.000 1.034 72 S CB 1.217 64.460 63.200 0.071 0.000 1.010 72 S HN 0.515 nan 8.310 nan 0.000 0.482 73 L N 3.924 124.870 121.223 -0.461 0.000 2.275 73 L HA 0.614 4.954 4.340 -0.000 0.000 0.288 73 L C -0.434 176.197 176.870 -0.398 0.000 1.046 73 L CA 0.478 54.885 54.840 -0.722 0.000 0.805 73 L CB 0.916 42.077 42.059 -1.496 0.000 1.193 73 L HN 0.587 nan 8.230 nan 0.000 0.426 74 T N 6.624 121.030 114.554 -0.247 0.000 2.792 74 T HA 0.574 4.924 4.350 -0.000 0.000 0.280 74 T C -0.120 174.438 174.700 -0.236 0.000 0.990 74 T CA -0.136 61.843 62.100 -0.203 0.000 0.960 74 T CB 0.830 69.618 68.868 -0.133 0.000 0.939 74 T HN 0.433 nan 8.240 nan 0.000 0.439 75 I N 3.403 123.788 120.570 -0.308 0.000 2.354 75 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 75 I C 0.561 176.493 176.117 -0.308 0.000 1.007 75 I CA -0.747 60.275 61.300 -0.463 0.000 1.167 75 I CB 1.248 38.925 38.000 -0.539 0.000 1.320 75 I HN 0.622 nan 8.210 nan 0.000 0.458 76 S N 4.397 119.935 115.700 -0.269 0.000 2.416 76 S HA 0.403 4.873 4.470 -0.000 0.000 0.287 76 S C 0.169 174.660 174.600 -0.182 0.000 1.139 76 S CA -0.431 57.662 58.200 -0.177 0.000 1.058 76 S CB 1.093 64.215 63.200 -0.131 0.000 0.967 76 S HN 0.842 nan 8.310 nan 0.000 0.495 77 S N 3.357 118.967 115.700 -0.149 0.000 3.576 77 S HA -0.156 4.314 4.470 -0.000 0.000 0.658 77 S C -0.240 174.269 174.600 -0.152 0.000 0.560 77 S CA -0.527 57.598 58.200 -0.126 0.000 1.438 77 S CB -1.520 61.620 63.200 -0.099 0.000 0.937 77 S HN 0.949 nan 8.310 nan 0.000 0.998 78 L N 4.452 125.603 121.223 -0.121 0.000 2.416 78 L HA 0.344 4.684 4.340 -0.000 0.000 0.272 78 L C 0.686 177.523 176.870 -0.055 0.000 1.161 78 L CA 0.020 54.801 54.840 -0.098 0.000 0.845 78 L CB 0.469 42.496 42.059 -0.054 0.000 1.119 78 L HN 0.654 nan 8.230 nan 0.000 0.464 79 E N 1.497 121.681 120.200 -0.027 0.000 2.221 79 E HA 0.194 4.544 4.350 -0.000 0.000 0.268 79 E C 0.764 177.393 176.600 0.049 0.000 0.933 79 E CA -0.231 56.173 56.400 0.007 0.000 0.809 79 E CB 1.864 31.577 29.700 0.022 0.000 1.190 79 E HN 0.644 nan 8.360 nan 0.000 0.406 80 S N 1.276 116.997 115.700 0.035 0.000 2.400 80 S HA -0.257 4.213 4.470 -0.000 0.000 0.232 80 S C 1.337 176.002 174.600 0.108 0.000 1.025 80 S CA 1.672 59.898 58.200 0.042 0.000 0.993 80 S CB -0.405 62.791 63.200 -0.006 0.000 0.808 80 S HN 0.675 nan 8.310 nan 0.000 0.478 81 E N 1.357 121.621 120.200 0.107 0.000 2.515 81 E HA -0.104 4.246 4.350 -0.000 0.000 0.201 81 E C 0.287 177.011 176.600 0.207 0.000 1.071 81 E CA 0.914 57.398 56.400 0.140 0.000 0.880 81 E CB -0.286 29.480 29.700 0.111 0.000 0.828 81 E HN 0.422 nan 8.360 nan 0.000 0.540 82 D N 0.494 121.042 120.400 0.246 0.000 2.349 82 D HA 0.011 4.651 4.640 -0.000 0.000 0.214 82 D C -0.428 176.105 176.300 0.388 0.000 1.063 82 D CA -0.149 54.066 54.000 0.359 0.000 0.847 82 D CB -0.164 40.837 40.800 0.334 0.000 0.933 82 D HN 0.177 nan 8.370 nan 0.000 0.513 83 F N 2.361 122.400 119.950 0.149 0.000 2.538 83 F HA 0.320 4.846 4.527 -0.000 0.000 0.382 83 F C 0.246 176.094 175.800 0.079 0.000 1.069 83 F CA -0.490 57.578 58.000 0.114 0.000 1.138 83 F CB -0.080 38.952 39.000 0.053 0.000 1.068 83 F HN -0.012 nan 8.300 nan 0.000 0.556 84 A N 4.357 126.968 122.820 -0.348 0.000 2.552 84 A HA 0.508 4.827 4.320 -0.000 0.000 0.308 84 A C -1.787 175.575 177.584 -0.371 0.000 1.114 84 A CA -0.914 50.833 52.037 -0.483 0.000 0.610 84 A CB 0.538 19.268 19.000 -0.450 0.000 1.402 84 A HN 0.422 nan 8.150 nan 0.000 0.563 85 D N -0.259 119.910 120.400 -0.384 0.000 2.362 85 D HA 0.669 5.309 4.640 -0.000 0.000 0.247 85 D C -1.675 174.407 176.300 -0.363 0.000 1.050 85 D CA 0.458 54.311 54.000 -0.244 0.000 0.839 85 D CB 1.134 41.848 40.800 -0.143 0.000 1.283 85 D HN 0.321 nan 8.370 nan 0.000 0.477 86 Y N 1.172 121.383 120.300 -0.149 0.000 2.409 86 Y HA 0.515 5.065 4.550 -0.000 0.000 0.339 86 Y C -0.494 175.344 175.900 -0.103 0.000 1.033 86 Y CA -0.687 57.429 58.100 0.028 0.000 1.094 86 Y CB 1.216 39.744 38.460 0.113 0.000 1.210 86 Y HN 0.260 nan 8.280 nan 0.000 0.456 87 Y N 0.761 121.274 120.300 0.354 0.000 2.553 87 Y HA 0.602 5.152 4.550 -0.000 0.000 0.347 87 Y C -0.162 175.896 175.900 0.262 0.000 1.019 87 Y CA -1.519 56.740 58.100 0.265 0.000 1.032 87 Y CB 1.624 40.126 38.460 0.071 0.000 1.284 87 Y HN 0.780 nan 8.280 nan 0.000 0.466 88 c N 1.608 120.282 118.600 0.124 0.000 2.470 88 c HA 0.945 5.515 4.570 -0.000 0.000 0.341 88 c C -1.066 172.969 174.090 -0.092 0.000 1.190 88 c CA -1.005 55.053 56.329 -0.452 0.000 1.904 88 c CB 1.015 42.768 42.510 -1.261 0.000 2.354 88 c HN 0.832 nan 8.230 nan 0.000 0.509 89 L N 2.264 123.358 121.223 -0.214 0.000 2.455 89 L HA 0.629 4.969 4.340 -0.000 0.000 0.264 89 L C -0.728 176.018 176.870 -0.207 0.000 0.968 89 L CA -0.126 54.586 54.840 -0.212 0.000 0.827 89 L CB 2.143 44.024 42.059 -0.296 0.000 1.317 89 L HN 0.997 nan 8.230 nan 0.000 0.407 90 Q N 3.170 122.860 119.800 -0.184 0.000 2.290 90 Q HA 0.459 4.799 4.340 -0.000 0.000 0.259 90 Q C -1.235 174.743 176.000 -0.036 0.000 0.941 90 Q CA -0.105 55.598 55.803 -0.167 0.000 0.912 90 Q CB 1.164 29.808 28.738 -0.157 0.000 1.244 90 Q HN 0.619 nan 8.270 nan 0.000 0.441 91 Y N 0.597 120.818 120.300 -0.132 0.000 2.699 91 Y HA 0.779 5.329 4.550 -0.000 0.000 0.282 91 Y C 0.599 176.576 175.900 0.128 0.000 1.058 91 Y CA -0.467 57.502 58.100 -0.218 0.000 1.194 91 Y CB 0.089 38.211 38.460 -0.563 0.000 1.193 91 Y HN 0.673 nan 8.280 nan 0.000 0.562 92 A N -0.093 122.766 122.820 0.065 0.000 1.956 92 A HA 0.196 4.515 4.320 -0.000 0.000 0.212 92 A C 1.001 178.654 177.584 0.116 0.000 1.188 92 A CA 0.708 52.776 52.037 0.050 0.000 0.675 92 A CB -0.181 18.750 19.000 -0.114 0.000 0.845 92 A HN 0.352 nan 8.150 nan 0.000 0.455 93 S N -1.035 114.746 115.700 0.135 0.000 2.503 93 S HA 0.424 4.894 4.470 -0.000 0.000 0.301 93 S C 1.112 175.727 174.600 0.024 0.000 1.087 93 S CA -0.007 58.233 58.200 0.067 0.000 1.042 93 S CB 1.447 64.650 63.200 0.004 0.000 1.043 93 S HN 0.366 nan 8.310 nan 0.000 0.489 94 S N 3.358 119.019 115.700 -0.064 0.000 2.432 94 S HA -0.108 4.362 4.470 -0.000 0.000 0.243 94 S C -1.898 172.404 174.600 -0.496 0.000 1.069 94 S CA 1.329 59.389 58.200 -0.234 0.000 1.047 94 S CB -1.107 62.015 63.200 -0.129 0.000 0.854 94 S HN 0.660 nan 8.310 nan 0.000 0.474 95 P HA 0.391 nan 4.420 nan 0.000 0.241 95 P C -0.962 176.192 177.300 -0.243 0.000 1.696 95 P CA -0.637 62.271 63.100 -0.321 0.000 1.175 95 P CB 0.126 31.733 31.700 -0.155 0.000 1.551 96 Y N 0.805 121.060 120.300 -0.075 0.000 2.597 96 Y HA 0.339 4.889 4.550 -0.000 0.000 0.336 96 Y C 1.506 177.304 175.900 -0.170 0.000 1.216 96 Y CA -0.153 57.869 58.100 -0.129 0.000 1.463 96 Y CB -0.210 38.142 38.460 -0.179 0.000 1.303 96 Y HN 0.223 nan 8.280 nan 0.000 0.576 97 T N 0.223 114.762 114.554 -0.024 0.000 2.886 97 T HA 0.673 5.023 4.350 -0.000 0.000 0.292 97 T C -0.853 173.787 174.700 -0.099 0.000 1.012 97 T CA -0.914 61.157 62.100 -0.048 0.000 0.982 97 T CB 1.036 69.906 68.868 0.004 0.000 1.018 97 T HN 0.210 nan 8.240 nan 0.000 0.451 98 F N 1.145 121.110 119.950 0.026 0.000 2.380 98 F HA 0.677 5.204 4.527 -0.000 0.000 0.321 98 F C 1.450 177.281 175.800 0.052 0.000 1.103 98 F CA -0.027 57.989 58.000 0.025 0.000 1.067 98 F CB 0.925 39.935 39.000 0.017 0.000 1.265 98 F HN 0.968 nan 8.300 nan 0.000 0.517 99 G N -0.073 108.922 108.800 0.325 0.000 2.588 99 G HA2 0.384 4.344 3.960 -0.000 0.000 0.281 99 G HA3 0.384 4.344 3.960 -0.000 0.000 0.281 99 G C 0.975 176.034 174.900 0.266 0.000 1.236 99 G CA -0.267 44.955 45.100 0.204 0.000 0.969 99 G HN 0.888 nan 8.290 nan 0.000 0.504 100 G N -1.539 107.366 108.800 0.176 0.000 2.534 100 G HA2 0.445 4.405 3.960 -0.000 0.000 0.217 100 G HA3 0.445 4.405 3.960 -0.000 0.000 0.217 100 G C 1.020 175.990 174.900 0.116 0.000 1.128 100 G CA 1.036 46.230 45.100 0.157 0.000 0.784 100 G HN 2.002 nan 8.290 nan 0.000 0.542 101 G N -2.115 106.688 108.800 0.006 0.000 2.663 101 G HA2 0.204 4.164 3.960 -0.000 0.000 0.686 101 G HA3 0.204 4.164 3.960 -0.000 0.000 0.686 101 G C -0.636 174.134 174.900 -0.216 0.000 1.288 101 G CA -0.334 44.505 45.100 -0.436 0.000 0.836 101 G HN 0.724 nan 8.290 nan 0.000 0.584 102 T N 1.294 115.694 114.554 -0.257 0.000 3.031 102 T HA 0.520 4.869 4.350 -0.000 0.000 0.305 102 T C -0.377 174.290 174.700 -0.055 0.000 0.985 102 T CA -0.691 61.371 62.100 -0.063 0.000 1.008 102 T CB 1.439 70.335 68.868 0.046 0.000 1.005 102 T HN 0.573 nan 8.240 nan 0.000 0.444 103 K N 2.804 123.186 120.400 -0.031 0.000 2.284 103 K HA 0.423 4.743 4.320 -0.000 0.000 0.287 103 K C -0.403 176.236 176.600 0.065 0.000 1.081 103 K CA -0.356 55.930 56.287 -0.002 0.000 0.910 103 K CB 0.440 32.948 32.500 0.013 0.000 1.088 103 K HN 0.517 nan 8.250 nan 0.000 0.478 104 L N 2.172 123.453 121.223 0.097 0.000 2.292 104 L HA 0.300 4.640 4.340 -0.000 0.000 0.284 104 L C -0.242 176.786 176.870 0.264 0.000 1.065 104 L CA -0.167 54.773 54.840 0.167 0.000 0.806 104 L CB 0.832 43.025 42.059 0.224 0.000 1.175 104 L HN 0.576 nan 8.230 nan 0.000 0.431 105 E N 5.589 125.947 120.200 0.262 0.000 2.187 105 E HA 0.329 4.678 4.350 -0.000 0.000 0.268 105 E C -1.141 175.609 176.600 0.251 0.000 0.896 105 E CA -0.749 55.846 56.400 0.325 0.000 0.766 105 E CB 1.864 31.740 29.700 0.292 0.000 1.142 105 E HN 0.595 nan 8.360 nan 0.000 0.408 106 I N 5.081 125.768 120.570 0.195 0.000 2.301 106 I HA 0.036 4.206 4.170 -0.000 0.000 0.292 106 I C 0.392 176.549 176.117 0.066 0.000 1.046 106 I CA -0.642 60.708 61.300 0.084 0.000 1.282 106 I CB 0.572 38.560 38.000 -0.020 0.000 1.409 106 I HN 0.376 nan 8.210 nan 0.000 0.484 107 L N 8.520 129.793 121.223 0.082 0.000 2.543 107 L HA 0.139 4.479 4.340 -0.000 0.000 0.285 107 L C 0.206 176.984 176.870 -0.152 0.000 1.236 107 L CA 1.030 55.922 54.840 0.086 0.000 0.871 107 L CB -0.037 42.070 42.059 0.080 0.000 1.121 107 L HN 0.681 nan 8.230 nan 0.000 0.501 108 R N 2.572 122.806 120.500 -0.444 0.000 2.733 108 R HA 0.498 4.838 4.340 -0.000 0.000 0.272 108 R C -0.641 175.362 176.300 -0.496 0.000 1.029 108 R CA -0.277 55.447 56.100 -0.626 0.000 0.888 108 R CB 1.056 30.828 30.300 -0.881 0.000 1.251 108 R HN 0.799 nan 8.270 nan 0.000 0.464 109 G N 0.032 108.673 108.800 -0.265 0.000 2.432 109 G HA2 0.316 4.276 3.960 -0.000 0.000 0.239 109 G HA3 0.316 4.276 3.960 -0.000 0.000 0.239 109 G C 0.230 175.155 174.900 0.042 0.000 1.291 109 G CA 0.146 45.202 45.100 -0.073 0.000 0.863 109 G HN 0.665 nan 8.290 nan 0.000 0.560 110 G N -0.269 108.631 108.800 0.167 0.000 2.321 110 G HA2 0.580 4.540 3.960 -0.000 0.000 0.237 110 G HA3 0.580 4.540 3.960 -0.000 0.000 0.237 110 G C 0.127 175.183 174.900 0.261 0.000 1.282 110 G CA 0.643 45.917 45.100 0.289 0.000 0.886 110 G HN 1.364 nan 8.290 nan 0.000 0.528 111 A N 1.410 124.459 122.820 0.380 0.000 2.381 111 A HA 0.803 5.123 4.320 -0.000 0.000 0.299 111 A C 0.136 177.917 177.584 0.328 0.000 1.049 111 A CA 0.003 52.213 52.037 0.288 0.000 0.715 111 A CB 1.406 20.553 19.000 0.246 0.000 1.222 111 A HN 1.885 nan 8.150 nan 0.000 0.428 112 A N 4.269 127.221 122.820 0.220 0.000 2.354 112 A HA 0.752 5.071 4.320 -0.000 0.000 0.269 112 A C -2.186 175.447 177.584 0.081 0.000 1.109 112 A CA -1.429 50.699 52.037 0.152 0.000 0.800 112 A CB -0.176 18.901 19.000 0.127 0.000 1.045 112 A HN 0.619 nan 8.150 nan 0.000 0.489 113 P HA 0.162 nan 4.420 nan 0.000 0.272 113 P C -0.485 176.836 177.300 0.035 0.000 1.223 113 P CA 0.101 63.217 63.100 0.026 0.000 0.784 113 P CB 0.691 32.219 31.700 -0.286 0.000 0.923 114 T N 1.918 116.523 114.554 0.085 0.000 2.853 114 T HA 0.262 4.612 4.350 -0.000 0.000 0.317 114 T C 0.235 174.979 174.700 0.072 0.000 1.059 114 T CA -0.347 61.792 62.100 0.065 0.000 0.954 114 T CB 0.045 68.958 68.868 0.076 0.000 0.994 114 T HN 0.082 nan 8.240 nan 0.000 0.479 115 V N 3.617 123.548 119.914 0.028 0.000 2.686 115 V HA 0.501 4.621 4.120 -0.000 0.000 0.295 115 V C 0.330 176.444 176.094 0.033 0.000 1.055 115 V CA -0.174 62.138 62.300 0.020 0.000 1.050 115 V CB 1.381 33.175 31.823 -0.047 0.000 0.984 115 V HN 0.928 nan 8.190 nan 0.000 0.482 116 S N 4.320 120.055 115.700 0.059 0.000 2.543 116 S HA 0.615 5.085 4.470 -0.000 0.000 0.271 116 S C -0.750 173.800 174.600 -0.083 0.000 1.148 116 S CA -0.433 57.753 58.200 -0.024 0.000 0.914 116 S CB 1.816 65.079 63.200 0.104 0.000 1.096 116 S HN 0.633 nan 8.310 nan 0.000 0.471 117 I N 2.345 122.760 120.570 -0.259 0.000 2.603 117 I HA 0.679 4.849 4.170 -0.000 0.000 0.300 117 I C -1.842 173.962 176.117 -0.520 0.000 1.017 117 I CA -1.156 60.063 61.300 -0.136 0.000 1.098 117 I CB 1.146 39.201 38.000 0.092 0.000 1.279 117 I HN 0.610 nan 8.210 nan 0.000 0.437 118 F N 6.507 126.381 119.950 -0.126 0.000 2.536 118 F HA 0.501 5.027 4.527 -0.000 0.000 0.322 118 F C -2.318 173.277 175.800 -0.341 0.000 1.144 118 F CA -2.008 55.847 58.000 -0.241 0.000 0.924 118 F CB 1.361 40.231 39.000 -0.216 0.000 1.181 118 F HN 0.231 nan 8.300 nan 0.000 0.438 119 P HA 0.247 nan 4.420 nan 0.000 0.274 119 P C -2.581 174.564 177.300 -0.258 0.000 1.256 119 P CA -1.254 61.515 63.100 -0.550 0.000 0.795 119 P CB 0.147 31.392 31.700 -0.758 0.000 1.038 120 P HA 0.032 nan 4.420 nan 0.000 0.268 120 P C -0.095 177.094 177.300 -0.184 0.000 1.208 120 P CA 0.191 63.099 63.100 -0.320 0.000 0.777 120 P CB 0.176 31.532 31.700 -0.572 0.000 0.875 121 S N 0.457 116.074 115.700 -0.139 0.000 2.632 121 S HA 0.162 4.632 4.470 -0.000 0.000 0.267 121 S C 1.179 175.737 174.600 -0.069 0.000 1.276 121 S CA -0.212 57.938 58.200 -0.083 0.000 0.998 121 S CB 0.535 63.695 63.200 -0.067 0.000 0.953 121 S HN 0.324 nan 8.310 nan 0.000 0.547 122 S N 1.292 116.970 115.700 -0.038 0.000 2.382 122 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 122 S C 1.665 176.249 174.600 -0.027 0.000 1.027 122 S CA 1.551 59.738 58.200 -0.022 0.000 0.991 122 S CB -0.628 62.567 63.200 -0.008 0.000 0.823 122 S HN 0.843 nan 8.310 nan 0.000 0.469 123 E N 1.365 121.546 120.200 -0.032 0.000 2.058 123 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 123 E C 2.213 178.789 176.600 -0.039 0.000 0.997 123 E CA 1.209 57.590 56.400 -0.031 0.000 0.801 123 E CB -0.192 29.490 29.700 -0.031 0.000 0.746 123 E HN 0.577 nan 8.360 nan 0.000 0.450 124 Q N 0.241 120.006 119.800 -0.058 0.000 2.119 124 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 124 Q C 2.083 178.043 176.000 -0.067 0.000 0.972 124 Q CA 0.860 56.621 55.803 -0.069 0.000 0.847 124 Q CB 0.009 28.688 28.738 -0.100 0.000 0.903 124 Q HN 0.296 nan 8.270 nan 0.000 0.433 125 L N 0.391 121.573 121.223 -0.067 0.000 2.046 125 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 125 L C 2.733 179.592 176.870 -0.019 0.000 1.077 125 L CA 1.780 56.593 54.840 -0.046 0.000 0.747 125 L CB -0.827 41.218 42.059 -0.025 0.000 0.896 125 L HN 0.448 nan 8.230 nan 0.000 0.432 126 T N -4.622 109.923 114.554 -0.016 0.000 2.929 126 T HA -0.108 4.242 4.350 -0.000 0.000 0.271 126 T C 1.783 176.476 174.700 -0.011 0.000 1.085 126 T CA 1.345 63.440 62.100 -0.008 0.000 1.125 126 T CB -0.262 68.602 68.868 -0.007 0.000 0.874 126 T HN 0.190 nan 8.240 nan 0.000 0.494 127 S N 0.566 116.255 115.700 -0.020 0.000 2.522 127 S HA 0.393 4.862 4.470 -0.000 0.000 0.227 127 S C 1.783 176.373 174.600 -0.018 0.000 0.986 127 S CA 0.459 58.648 58.200 -0.020 0.000 0.929 127 S CB -0.287 62.897 63.200 -0.028 0.000 0.769 127 S HN 1.027 nan 8.310 nan 0.000 0.529 128 G N 0.611 109.401 108.800 -0.017 0.000 2.159 128 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.227 128 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.227 128 G C 0.122 175.011 174.900 -0.019 0.000 0.986 128 G CA -0.351 44.743 45.100 -0.010 0.000 0.651 128 G HN 0.849 nan 8.290 nan 0.000 0.523 129 G N -1.022 107.753 108.800 -0.041 0.000 2.537 129 G HA2 0.908 4.868 3.960 -0.000 0.000 0.308 129 G HA3 0.908 4.868 3.960 -0.000 0.000 0.308 129 G C -0.541 174.286 174.900 -0.121 0.000 1.237 129 G CA -0.101 44.960 45.100 -0.065 0.000 0.968 129 G HN 1.658 nan 8.290 nan 0.000 0.481 130 A N 0.528 123.249 122.820 -0.164 0.000 2.499 130 A HA 0.720 5.040 4.320 -0.000 0.000 0.280 130 A C -0.346 177.050 177.584 -0.313 0.000 1.135 130 A CA -0.425 51.418 52.037 -0.323 0.000 0.744 130 A CB 1.259 19.998 19.000 -0.435 0.000 1.213 130 A HN 0.685 nan 8.150 nan 0.000 0.434 131 S N 0.877 116.396 115.700 -0.302 0.000 2.451 131 S HA 0.598 5.068 4.470 -0.000 0.000 0.301 131 S C -0.273 174.152 174.600 -0.291 0.000 1.116 131 S CA -0.425 57.616 58.200 -0.264 0.000 1.093 131 S CB 1.395 64.481 63.200 -0.189 0.000 1.017 131 S HN 0.660 nan 8.310 nan 0.000 0.482 132 V N 4.336 124.065 119.914 -0.308 0.000 2.350 132 V HA 0.424 4.544 4.120 -0.000 0.000 0.285 132 V C -0.171 175.841 176.094 -0.137 0.000 1.014 132 V CA -0.683 61.501 62.300 -0.194 0.000 0.831 132 V CB 1.306 33.030 31.823 -0.164 0.000 1.000 132 V HN 0.636 nan 8.190 nan 0.000 0.433 133 V N 3.652 123.567 119.914 0.002 0.000 2.612 133 V HA 0.485 4.605 4.120 -0.000 0.000 0.301 133 V C -0.072 176.115 176.094 0.155 0.000 1.046 133 V CA -0.377 61.915 62.300 -0.014 0.000 0.946 133 V CB 1.830 33.460 31.823 -0.321 0.000 1.003 133 V HN 0.984 nan 8.190 nan 0.000 0.459 134 c N 5.476 124.149 118.600 0.122 0.000 2.446 134 c HA 0.686 5.256 4.570 -0.000 0.000 0.329 134 c C -0.966 173.119 174.090 -0.008 0.000 1.166 134 c CA -0.735 55.646 56.329 0.087 0.000 1.341 134 c CB 0.204 42.750 42.510 0.060 0.000 1.970 134 c HN 0.666 nan 8.230 nan 0.000 0.452 135 F N 6.226 126.304 119.950 0.213 0.000 2.420 135 F HA 0.602 5.128 4.527 -0.000 0.000 0.342 135 F C 0.156 176.001 175.800 0.075 0.000 1.113 135 F CA -1.123 56.957 58.000 0.133 0.000 1.059 135 F CB 1.273 40.377 39.000 0.174 0.000 1.128 135 F HN 0.225 nan 8.300 nan 0.000 0.475 136 L N 4.283 125.653 121.223 0.244 0.000 2.335 136 L HA 0.382 4.722 4.340 -0.000 0.000 0.268 136 L C -0.390 176.663 176.870 0.304 0.000 1.037 136 L CA -0.205 54.714 54.840 0.131 0.000 0.895 136 L CB 0.206 42.208 42.059 -0.095 0.000 1.266 136 L HN 0.639 nan 8.230 nan 0.000 0.439 137 N N 2.273 121.123 118.700 0.250 0.000 2.489 137 N HA 0.248 4.988 4.740 -0.000 0.000 0.284 137 N C -0.104 175.548 175.510 0.235 0.000 1.158 137 N CA -0.780 52.402 53.050 0.219 0.000 0.965 137 N CB 0.711 39.258 38.487 0.101 0.000 1.195 137 N HN 0.433 nan 8.380 nan 0.000 0.506 138 N N 0.088 118.849 118.700 0.100 0.000 2.688 138 N HA -0.212 4.528 4.740 -0.000 0.000 0.258 138 N C -1.299 174.285 175.510 0.124 0.000 1.016 138 N CA 0.543 53.617 53.050 0.039 0.000 0.747 138 N CB -1.284 37.224 38.487 0.036 0.000 0.895 138 N HN 0.358 nan 8.380 nan 0.000 0.543 139 F N -1.892 118.105 119.950 0.078 0.000 2.585 139 F HA 0.863 5.390 4.527 -0.000 0.000 0.350 139 F C -0.182 175.795 175.800 0.296 0.000 1.074 139 F CA -1.468 56.565 58.000 0.055 0.000 1.032 139 F CB 1.054 39.895 39.000 -0.265 0.000 1.330 139 F HN 0.002 nan 8.300 nan 0.000 0.495 140 Y N 0.972 121.546 120.300 0.457 0.000 2.393 140 Y HA 0.350 4.900 4.550 -0.000 0.000 0.320 140 Y C -3.036 173.190 175.900 0.543 0.000 1.241 140 Y CA -2.105 56.262 58.100 0.445 0.000 1.122 140 Y CB 1.638 40.255 38.460 0.262 0.000 1.322 140 Y HN 0.534 nan 8.280 nan 0.000 0.441 141 P HA 0.094 nan 4.420 nan 0.000 0.275 141 P C 0.023 177.328 177.300 0.009 0.000 1.270 141 P CA -0.049 62.756 63.100 -0.492 0.000 0.791 141 P CB 1.304 32.784 31.700 -0.366 0.000 1.089 142 K N -0.302 119.855 120.400 -0.405 0.000 2.097 142 K HA -0.084 4.235 4.320 -0.000 0.000 0.206 142 K C 0.171 176.893 176.600 0.204 0.000 1.049 142 K CA 0.974 57.034 56.287 -0.378 0.000 0.933 142 K CB -0.356 31.556 32.500 -0.980 0.000 0.717 142 K HN 0.452 nan 8.250 nan 0.000 0.442 143 D N 1.474 121.906 120.400 0.053 0.000 2.451 143 D HA -0.008 4.632 4.640 -0.000 0.000 0.254 143 D C -0.195 176.249 176.300 0.241 0.000 1.204 143 D CA 0.822 54.880 54.000 0.096 0.000 0.896 143 D CB 0.584 41.379 40.800 -0.009 0.000 1.136 143 D HN 0.211 nan 8.370 nan 0.000 0.499 144 I N 1.984 122.701 120.570 0.245 0.000 3.006 144 I HA 0.244 4.414 4.170 -0.000 0.000 0.306 144 I C -1.530 174.655 176.117 0.113 0.000 1.250 144 I CA -0.788 60.583 61.300 0.118 0.000 0.996 144 I CB 2.630 40.490 38.000 -0.232 0.000 1.261 144 I HN 0.038 nan 8.210 nan 0.000 0.442 145 N N 3.765 122.479 118.700 0.024 0.000 2.399 145 N HA 0.615 5.355 4.740 -0.000 0.000 0.284 145 N C -1.811 173.675 175.510 -0.039 0.000 1.025 145 N CA -0.297 52.772 53.050 0.030 0.000 0.885 145 N CB 2.141 40.641 38.487 0.022 0.000 1.339 145 N HN 0.253 nan 8.380 nan 0.000 0.487 146 V N 3.130 123.023 119.914 -0.034 0.000 2.417 146 V HA 0.470 4.590 4.120 -0.000 0.000 0.291 146 V C -0.028 176.000 176.094 -0.111 0.000 1.024 146 V CA -0.643 61.579 62.300 -0.130 0.000 0.861 146 V CB 1.427 33.149 31.823 -0.169 0.000 0.985 146 V HN 0.522 nan 8.190 nan 0.000 0.436 147 K N 3.180 123.469 120.400 -0.186 0.000 2.259 147 K HA 0.514 4.834 4.320 -0.000 0.000 0.252 147 K C -1.593 174.878 176.600 -0.216 0.000 0.936 147 K CA -0.541 55.683 56.287 -0.105 0.000 0.810 147 K CB 2.035 34.498 32.500 -0.062 0.000 1.143 147 K HN 0.614 nan 8.250 nan 0.000 0.427 148 W N 2.156 123.460 121.300 0.007 0.000 2.573 148 W HA 0.388 5.048 4.660 -0.000 0.000 0.326 148 W C -0.363 176.146 176.519 -0.017 0.000 1.049 148 W CA -0.546 56.807 57.345 0.013 0.000 1.220 148 W CB 1.575 31.057 29.460 0.036 0.000 1.373 148 W HN 0.191 nan 8.180 nan 0.000 0.507 149 K N 4.194 124.729 120.400 0.225 0.000 2.541 149 K HA 0.471 4.791 4.320 -0.000 0.000 0.250 149 K C -0.993 175.593 176.600 -0.023 0.000 0.950 149 K CA -0.684 55.639 56.287 0.059 0.000 0.805 149 K CB 1.983 34.475 32.500 -0.013 0.000 1.166 149 K HN 0.348 nan 8.250 nan 0.000 0.430 150 I N 3.802 124.286 120.570 -0.143 0.000 2.315 150 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 150 I C 0.138 176.026 176.117 -0.382 0.000 1.006 150 I CA 0.118 61.171 61.300 -0.412 0.000 1.265 150 I CB 0.943 38.659 38.000 -0.473 0.000 1.387 150 I HN 0.779 nan 8.210 nan 0.000 0.475 151 D N 4.512 124.667 120.400 -0.408 0.000 4.100 151 D HA -0.233 4.407 4.640 -0.000 0.000 0.138 151 D C 1.336 177.533 176.300 -0.171 0.000 0.819 151 D CA 1.994 55.842 54.000 -0.254 0.000 1.117 151 D CB -0.999 39.685 40.800 -0.193 0.000 0.537 151 D HN 0.713 nan 8.370 nan 0.000 0.539 152 G N -0.858 107.865 108.800 -0.128 0.000 2.576 152 G HA2 0.233 4.193 3.960 -0.000 0.000 0.210 152 G HA3 0.233 4.193 3.960 -0.000 0.000 0.210 152 G C 0.289 175.142 174.900 -0.078 0.000 1.143 152 G CA 0.863 45.910 45.100 -0.089 0.000 0.819 152 G HN 0.417 nan 8.290 nan 0.000 0.534 153 S N 0.970 116.617 115.700 -0.088 0.000 2.549 153 S HA 0.184 4.654 4.470 -0.000 0.000 0.283 153 S C 0.095 174.663 174.600 -0.052 0.000 1.320 153 S CA -0.249 57.911 58.200 -0.067 0.000 1.058 153 S CB 1.436 64.591 63.200 -0.075 0.000 0.882 153 S HN 0.449 nan 8.310 nan 0.000 0.498 154 E N 1.640 121.829 120.200 -0.018 0.000 2.316 154 E HA 0.177 4.527 4.350 -0.000 0.000 0.275 154 E C -0.132 176.488 176.600 0.033 0.000 1.029 154 E CA -0.550 55.862 56.400 0.020 0.000 0.871 154 E CB 0.552 30.264 29.700 0.021 0.000 1.022 154 E HN 0.331 nan 8.360 nan 0.000 0.418 155 R N 2.533 123.081 120.500 0.080 0.000 2.460 155 R HA 0.117 4.457 4.340 -0.000 0.000 0.303 155 R C -0.162 176.202 176.300 0.107 0.000 0.968 155 R CA -0.131 56.011 56.100 0.069 0.000 0.889 155 R CB 0.958 31.294 30.300 0.061 0.000 1.123 155 R HN 0.516 nan 8.270 nan 0.000 0.455 156 Q N 1.150 120.993 119.800 0.072 0.000 2.369 156 Q HA 0.358 4.698 4.340 -0.000 0.000 0.254 156 Q C -0.371 175.667 176.000 0.063 0.000 0.858 156 Q CA 0.096 55.949 55.803 0.083 0.000 0.961 156 Q CB 0.089 28.866 28.738 0.065 0.000 1.119 156 Q HN 0.383 nan 8.270 nan 0.000 0.538 157 N N 1.186 119.909 118.700 0.038 0.000 2.488 157 N HA 0.432 5.172 4.740 -0.000 0.000 0.274 157 N C 0.658 176.168 175.510 -0.000 0.000 1.111 157 N CA 0.962 54.025 53.050 0.023 0.000 0.974 157 N CB 1.303 39.801 38.487 0.018 0.000 1.089 157 N HN 0.471 nan 8.380 nan 0.000 0.465 158 G N 0.099 108.897 108.800 -0.004 0.000 2.175 158 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 158 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 158 G C -0.163 174.698 174.900 -0.065 0.000 0.982 158 G CA 0.007 45.085 45.100 -0.036 0.000 0.641 158 G HN 0.458 nan 8.290 nan 0.000 0.527 159 V N 2.066 121.965 119.914 -0.025 0.000 2.546 159 V HA 0.700 4.820 4.120 -0.000 0.000 0.284 159 V C 0.428 176.552 176.094 0.051 0.000 1.050 159 V CA -0.645 61.653 62.300 -0.003 0.000 0.981 159 V CB 1.875 33.776 31.823 0.129 0.000 0.990 159 V HN 0.352 nan 8.190 nan 0.000 0.474 160 L N 5.161 126.417 121.223 0.055 0.000 2.406 160 L HA 0.627 4.967 4.340 -0.000 0.000 0.270 160 L C -0.980 175.952 176.870 0.102 0.000 0.982 160 L CA -0.140 54.746 54.840 0.076 0.000 0.843 160 L CB 1.604 43.686 42.059 0.038 0.000 1.225 160 L HN 0.664 nan 8.230 nan 0.000 0.412 161 N N 2.258 121.040 118.700 0.138 0.000 2.459 161 N HA 0.622 5.362 4.740 -0.000 0.000 0.288 161 N C -0.983 174.607 175.510 0.134 0.000 1.186 161 N CA -0.403 52.696 53.050 0.081 0.000 0.917 161 N CB 2.063 40.574 38.487 0.040 0.000 1.219 161 N HN 0.494 nan 8.380 nan 0.000 0.525 162 S N -0.167 115.532 115.700 -0.001 0.000 2.626 162 S HA 0.379 4.849 4.470 -0.000 0.000 0.275 162 S C -1.633 173.026 174.600 0.098 0.000 1.175 162 S CA -0.777 57.530 58.200 0.179 0.000 0.982 162 S CB 0.368 63.654 63.200 0.144 0.000 1.093 162 S HN 0.421 nan 8.310 nan 0.000 0.472 163 W N 2.170 123.554 121.300 0.140 0.000 2.332 163 W HA 0.416 5.076 4.660 -0.000 0.000 0.351 163 W C 0.415 177.017 176.519 0.138 0.000 1.195 163 W CA -0.691 56.750 57.345 0.160 0.000 1.334 163 W CB 1.808 31.358 29.460 0.151 0.000 1.206 163 W HN 0.454 nan 8.180 nan 0.000 0.637 164 T N 2.076 116.856 114.554 0.375 0.000 2.867 164 T HA 0.116 4.466 4.350 -0.000 0.000 0.282 164 T C -0.297 174.581 174.700 0.297 0.000 1.000 164 T CA -0.549 61.687 62.100 0.227 0.000 1.042 164 T CB 0.819 69.747 68.868 0.100 0.000 0.973 164 T HN 0.112 nan 8.240 nan 0.000 0.465 165 D N 2.134 122.651 120.400 0.196 0.000 2.362 165 D HA 0.059 4.699 4.640 -0.000 0.000 0.242 165 D C 0.514 176.834 176.300 0.033 0.000 1.132 165 D CA -0.098 54.025 54.000 0.206 0.000 0.907 165 D CB 0.554 41.456 40.800 0.170 0.000 1.195 165 D HN 0.492 nan 8.370 nan 0.000 0.429 166 Q N 1.257 120.990 119.800 -0.111 0.000 2.398 166 Q HA -0.150 4.190 4.340 -0.000 0.000 0.329 166 Q C -0.593 175.207 176.000 -0.335 0.000 1.079 166 Q CA 0.269 55.701 55.803 -0.618 0.000 1.041 166 Q CB 0.301 28.769 28.738 -0.450 0.000 1.084 166 Q HN 0.303 nan 8.270 nan 0.000 0.386 167 D N 1.790 121.948 120.400 -0.404 0.000 2.434 167 D HA -0.034 4.606 4.640 -0.000 0.000 0.252 167 D C 0.796 176.884 176.300 -0.353 0.000 1.185 167 D CA 0.563 54.407 54.000 -0.261 0.000 0.886 167 D CB 0.767 41.437 40.800 -0.217 0.000 1.148 167 D HN 0.588 nan 8.370 nan 0.000 0.483 168 S N 2.879 118.450 115.700 -0.215 0.000 2.537 168 S HA -0.165 4.305 4.470 -0.000 0.000 0.240 168 S C 1.250 175.735 174.600 -0.192 0.000 0.981 168 S CA 0.764 58.818 58.200 -0.243 0.000 0.948 168 S CB -0.005 63.278 63.200 0.138 0.000 0.759 168 S HN 0.508 nan 8.310 nan 0.000 0.531 169 K N 0.996 121.300 120.400 -0.161 0.000 2.329 169 K HA 0.099 4.419 4.320 -0.000 0.000 0.198 169 K C 0.773 177.290 176.600 -0.138 0.000 1.085 169 K CA 0.894 57.110 56.287 -0.118 0.000 0.961 169 K CB 0.224 32.679 32.500 -0.075 0.000 0.971 169 K HN 0.494 nan 8.250 nan 0.000 0.502 170 D N -1.135 119.166 120.400 -0.165 0.000 2.540 170 D HA 0.087 4.727 4.640 -0.000 0.000 0.229 170 D C -0.443 175.738 176.300 -0.197 0.000 1.250 170 D CA -0.169 53.739 54.000 -0.152 0.000 0.817 170 D CB 0.464 41.201 40.800 -0.105 0.000 1.060 170 D HN -0.121 nan 8.370 nan 0.000 0.508 171 S N -0.532 114.998 115.700 -0.283 0.000 3.473 171 S HA -0.173 4.297 4.470 -0.000 0.000 0.339 171 S C 0.486 174.948 174.600 -0.229 0.000 1.148 171 S CA 1.220 59.225 58.200 -0.325 0.000 0.969 171 S CB -2.537 60.485 63.200 -0.297 0.000 0.936 171 S HN 0.847 nan 8.310 nan 0.000 0.530 172 T N -1.369 113.039 114.554 -0.243 0.000 2.950 172 T HA 0.784 5.134 4.350 -0.000 0.000 0.288 172 T C -0.471 173.997 174.700 -0.386 0.000 1.035 172 T CA -0.751 61.262 62.100 -0.145 0.000 1.028 172 T CB 1.293 70.120 68.868 -0.068 0.000 1.109 172 T HN 0.132 nan 8.240 nan 0.000 0.514 173 Y N -0.412 119.656 120.300 -0.387 0.000 2.587 173 Y HA 0.720 5.270 4.550 -0.000 0.000 0.337 173 Y C 0.529 175.969 175.900 -0.767 0.000 1.065 173 Y CA -1.029 56.774 58.100 -0.495 0.000 1.126 173 Y CB 2.358 40.517 38.460 -0.503 0.000 1.279 173 Y HN 0.766 nan 8.280 nan 0.000 0.489 174 S N 1.742 117.317 115.700 -0.208 0.000 2.549 174 S HA 0.643 5.112 4.470 -0.000 0.000 0.280 174 S C -1.158 173.502 174.600 0.101 0.000 1.109 174 S CA -0.855 57.334 58.200 -0.018 0.000 0.905 174 S CB 1.776 64.966 63.200 -0.016 0.000 1.081 174 S HN 0.621 nan 8.310 nan 0.000 0.477 175 M N 1.772 121.497 119.600 0.210 0.000 2.690 175 M HA 0.641 5.121 4.480 -0.000 0.000 0.302 175 M C -1.249 175.081 176.300 0.050 0.000 1.234 175 M CA -0.455 54.791 55.300 -0.089 0.000 0.853 175 M CB 2.170 34.555 32.600 -0.358 0.000 1.748 175 M HN 0.631 nan 8.290 nan 0.000 0.469 176 S N 1.183 116.880 115.700 -0.005 0.000 2.672 176 S HA 0.568 5.038 4.470 -0.000 0.000 0.291 176 S C -1.585 173.056 174.600 0.067 0.000 1.145 176 S CA -0.439 57.885 58.200 0.207 0.000 1.013 176 S CB 1.652 65.037 63.200 0.307 0.000 1.017 176 S HN 0.683 nan 8.310 nan 0.000 0.487 177 S N 2.827 118.600 115.700 0.122 0.000 2.500 177 S HA 0.800 5.270 4.470 -0.000 0.000 0.301 177 S C -1.168 173.603 174.600 0.284 0.000 1.092 177 S CA -0.300 58.033 58.200 0.222 0.000 1.030 177 S CB 1.397 64.783 63.200 0.310 0.000 1.031 177 S HN 0.724 nan 8.310 nan 0.000 0.483 178 T N 4.470 119.112 114.554 0.147 0.000 2.937 178 T HA 0.393 4.743 4.350 -0.000 0.000 0.297 178 T C -1.228 173.296 174.700 -0.292 0.000 0.991 178 T CA -0.423 61.634 62.100 -0.072 0.000 0.990 178 T CB 1.113 69.941 68.868 -0.067 0.000 0.991 178 T HN 0.498 nan 8.240 nan 0.000 0.440 179 L N 3.830 124.646 121.223 -0.678 0.000 2.264 179 L HA 0.679 5.019 4.340 -0.000 0.000 0.289 179 L C -0.399 176.234 176.870 -0.395 0.000 1.044 179 L CA 0.301 54.724 54.840 -0.694 0.000 0.807 179 L CB 1.038 42.375 42.059 -1.203 0.000 1.192 179 L HN 0.589 nan 8.230 nan 0.000 0.425 180 T N 6.690 121.103 114.554 -0.236 0.000 2.791 180 T HA 0.692 5.042 4.350 -0.000 0.000 0.288 180 T C -0.397 174.243 174.700 -0.101 0.000 0.999 180 T CA -0.273 61.729 62.100 -0.164 0.000 0.952 180 T CB 0.771 69.568 68.868 -0.119 0.000 0.938 180 T HN 0.435 nan 8.240 nan 0.000 0.444 181 L N 1.723 122.899 121.223 -0.079 0.000 2.256 181 L HA 0.719 5.058 4.340 -0.000 0.000 0.261 181 L C 0.936 177.802 176.870 -0.006 0.000 1.022 181 L CA -1.274 53.562 54.840 -0.006 0.000 0.828 181 L CB 0.969 43.074 42.059 0.077 0.000 1.374 181 L HN 0.587 nan 8.230 nan 0.000 0.436 182 T N -3.321 111.251 114.554 0.030 0.000 2.828 182 T HA 0.161 4.511 4.350 -0.000 0.000 0.290 182 T C 0.838 175.572 174.700 0.056 0.000 1.019 182 T CA -0.535 61.581 62.100 0.026 0.000 1.031 182 T CB 1.001 69.890 68.868 0.035 0.000 1.001 182 T HN 0.702 nan 8.240 nan 0.000 0.531 183 K N 0.308 120.733 120.400 0.041 0.000 2.097 183 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 183 K C 1.311 177.984 176.600 0.123 0.000 1.049 183 K CA 1.742 58.077 56.287 0.081 0.000 0.933 183 K CB -0.316 32.212 32.500 0.047 0.000 0.717 183 K HN 0.593 nan 8.250 nan 0.000 0.442 184 D N 0.914 121.361 120.400 0.078 0.000 2.149 184 D HA -0.150 4.489 4.640 -0.000 0.000 0.198 184 D C 1.697 178.037 176.300 0.067 0.000 0.990 184 D CA 1.187 55.223 54.000 0.059 0.000 0.839 184 D CB -0.008 40.812 40.800 0.034 0.000 0.948 184 D HN 0.424 nan 8.370 nan 0.000 0.460 185 E N -0.606 119.664 120.200 0.117 0.000 2.046 185 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 185 E C 1.987 178.752 176.600 0.275 0.000 0.982 185 E CA 0.386 56.889 56.400 0.172 0.000 0.800 185 E CB -0.189 29.645 29.700 0.224 0.000 0.756 185 E HN 0.304 nan 8.360 nan 0.000 0.449 186 Y N 2.730 123.126 120.300 0.160 0.000 2.097 186 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 186 Y C 1.870 177.871 175.900 0.169 0.000 1.152 186 Y CA 2.225 60.439 58.100 0.190 0.000 1.136 186 Y CB -0.150 38.313 38.460 0.004 0.000 0.975 186 Y HN 0.018 nan 8.280 nan 0.000 0.498 187 E N 0.852 121.111 120.200 0.099 0.000 2.533 187 E HA -0.129 4.221 4.350 -0.000 0.000 0.201 187 E C 1.005 177.541 176.600 -0.108 0.000 1.097 187 E CA 0.780 57.153 56.400 -0.045 0.000 0.887 187 E CB -0.448 29.286 29.700 0.056 0.000 0.855 187 E HN 0.679 nan 8.360 nan 0.000 0.540 188 R N -0.121 120.276 120.500 -0.172 0.000 2.659 188 R HA 0.308 4.648 4.340 -0.000 0.000 0.418 188 R C -0.403 175.528 176.300 -0.615 0.000 1.076 188 R CA -0.531 55.373 56.100 -0.325 0.000 1.093 188 R CB 0.102 30.213 30.300 -0.314 0.000 1.400 188 R HN 0.063 nan 8.270 nan 0.000 0.583 189 H N -0.564 118.463 119.070 -0.071 0.000 2.941 189 H HA 0.417 4.973 4.556 -0.000 0.000 0.344 189 H C -0.126 175.100 175.328 -0.171 0.000 1.235 189 H CA -0.942 55.023 56.048 -0.139 0.000 1.149 189 H CB 1.755 31.401 29.762 -0.194 0.000 1.885 189 H HN 0.031 nan 8.280 nan 0.000 0.558 190 N N -0.117 118.519 118.700 -0.107 0.000 2.905 190 N HA -0.004 4.736 4.740 -0.000 0.000 0.237 190 N C 0.144 175.526 175.510 -0.213 0.000 1.017 190 N CA 0.120 53.094 53.050 -0.126 0.000 1.127 190 N CB 0.308 38.740 38.487 -0.091 0.000 1.608 190 N HN 0.426 nan 8.380 nan 0.000 0.522 191 S N 0.354 115.871 115.700 -0.305 0.000 2.562 191 S HA 0.455 4.925 4.470 -0.000 0.000 0.275 191 S C -1.070 173.173 174.600 -0.596 0.000 1.281 191 S CA -0.518 57.478 58.200 -0.341 0.000 1.045 191 S CB 0.648 63.723 63.200 -0.210 0.000 0.962 191 S HN 0.211 nan 8.310 nan 0.000 0.503 192 Y N 0.729 120.776 120.300 -0.421 0.000 2.332 192 Y HA 0.409 4.959 4.550 -0.000 0.000 0.326 192 Y C 0.195 176.086 175.900 -0.014 0.000 0.978 192 Y CA -0.538 57.440 58.100 -0.203 0.000 1.205 192 Y CB 2.045 40.301 38.460 -0.339 0.000 1.131 192 Y HN 0.721 nan 8.280 nan 0.000 0.462 193 T N 2.173 116.812 114.554 0.142 0.000 2.823 193 T HA 0.339 4.689 4.350 -0.000 0.000 0.279 193 T C -0.968 173.682 174.700 -0.083 0.000 0.998 193 T CA -0.612 61.517 62.100 0.049 0.000 0.994 193 T CB 1.041 69.886 68.868 -0.038 0.000 0.960 193 T HN 0.712 nan 8.240 nan 0.000 0.448 194 c N 5.377 123.764 118.600 -0.355 0.000 2.335 194 c HA 0.606 5.176 4.570 -0.000 0.000 0.318 194 c C -0.038 173.770 174.090 -0.471 0.000 1.150 194 c CA -0.692 55.114 56.329 -0.873 0.000 1.466 194 c CB -1.348 40.510 42.510 -1.088 0.000 2.024 194 c HN 1.018 nan 8.230 nan 0.000 0.429 195 E N 4.624 124.595 120.200 -0.383 0.000 2.145 195 E HA 0.696 5.046 4.350 -0.000 0.000 0.270 195 E C -0.489 175.982 176.600 -0.215 0.000 0.906 195 E CA -0.530 55.730 56.400 -0.234 0.000 0.761 195 E CB 1.727 31.338 29.700 -0.149 0.000 1.116 195 E HN 0.782 nan 8.360 nan 0.000 0.408 196 A N 3.221 125.931 122.820 -0.184 0.000 2.306 196 A HA 0.586 4.906 4.320 -0.000 0.000 0.314 196 A C -0.350 177.175 177.584 -0.098 0.000 1.164 196 A CA -0.664 51.276 52.037 -0.162 0.000 0.822 196 A CB 1.171 20.049 19.000 -0.205 0.000 1.130 196 A HN 0.655 nan 8.150 nan 0.000 0.496 197 T N 2.008 116.522 114.554 -0.068 0.000 2.847 197 T HA 0.504 4.854 4.350 -0.000 0.000 0.291 197 T C -0.634 174.081 174.700 0.026 0.000 0.998 197 T CA -0.261 61.826 62.100 -0.022 0.000 0.967 197 T CB 0.528 69.383 68.868 -0.022 0.000 0.954 197 T HN 0.739 nan 8.240 nan 0.000 0.441 198 H N 1.891 120.909 119.070 -0.087 0.000 2.747 198 H HA 0.364 4.920 4.556 -0.000 0.000 0.371 198 H C 0.972 176.284 175.328 -0.027 0.000 1.161 198 H CA -0.809 55.193 56.048 -0.078 0.000 1.167 198 H CB 2.079 31.770 29.762 -0.118 0.000 1.732 198 H HN 0.643 nan 8.280 nan 0.000 0.544 199 K N 1.073 121.138 120.400 -0.557 0.000 2.127 199 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 199 K C 1.474 177.946 176.600 -0.214 0.000 1.047 199 K CA 2.396 58.464 56.287 -0.365 0.000 0.927 199 K CB -0.173 32.086 32.500 -0.402 0.000 0.716 199 K HN 0.697 nan 8.250 nan 0.000 0.450 200 T N -2.008 112.432 114.554 -0.190 0.000 2.977 200 T HA -0.012 4.337 4.350 -0.000 0.000 0.271 200 T C 0.627 175.361 174.700 0.056 0.000 1.105 200 T CA 0.693 62.827 62.100 0.057 0.000 1.116 200 T CB -0.028 69.004 68.868 0.274 0.000 0.878 200 T HN 0.062 nan 8.240 nan 0.000 0.509 201 S N 0.257 115.979 115.700 0.037 0.000 2.595 201 S HA 0.495 4.965 4.470 -0.000 0.000 0.281 201 S C 1.023 175.625 174.600 0.003 0.000 1.117 201 S CA -0.471 57.744 58.200 0.026 0.000 0.873 201 S CB 2.133 65.355 63.200 0.036 0.000 1.108 201 S HN 0.442 nan 8.310 nan 0.000 0.477 202 T N -0.889 113.666 114.554 0.001 0.000 2.976 202 T HA 0.077 4.427 4.350 -0.000 0.000 0.257 202 T C 0.900 175.595 174.700 -0.008 0.000 1.051 202 T CA 0.386 62.483 62.100 -0.006 0.000 1.141 202 T CB -0.317 68.548 68.868 -0.004 0.000 0.881 202 T HN 0.627 nan 8.240 nan 0.000 0.461 203 S N 2.311 118.007 115.700 -0.006 0.000 2.578 203 S HA 0.609 5.079 4.470 -0.000 0.000 0.283 203 S C -3.041 171.550 174.600 -0.016 0.000 1.195 203 S CA -1.681 56.511 58.200 -0.012 0.000 1.050 203 S CB 0.978 64.171 63.200 -0.011 0.000 1.012 203 S HN 0.048 nan 8.310 nan 0.000 0.511 204 P HA 0.294 nan 4.420 nan 0.000 0.271 204 P C -0.834 176.439 177.300 -0.045 0.000 1.216 204 P CA -0.366 62.710 63.100 -0.040 0.000 0.771 204 P CB 0.187 31.858 31.700 -0.050 0.000 0.864 205 I N 3.264 123.800 120.570 -0.056 0.000 2.496 205 I HA 0.085 4.255 4.170 -0.000 0.000 0.285 205 I C 0.110 176.179 176.117 -0.080 0.000 1.080 205 I CA 0.329 61.594 61.300 -0.058 0.000 1.404 205 I CB 0.523 38.483 38.000 -0.065 0.000 1.403 205 I HN 0.040 nan 8.210 nan 0.000 0.539 206 V N 6.574 126.448 119.914 -0.066 0.000 2.540 206 V HA 0.566 4.686 4.120 -0.000 0.000 0.302 206 V C -0.223 175.835 176.094 -0.061 0.000 1.035 206 V CA -0.806 61.448 62.300 -0.076 0.000 0.873 206 V CB 1.933 33.719 31.823 -0.061 0.000 0.992 206 V HN 0.542 nan 8.190 nan 0.000 0.428 207 K N 2.089 122.446 120.400 -0.072 0.000 2.443 207 K HA 0.846 5.166 4.320 -0.000 0.000 0.252 207 K C -0.840 175.770 176.600 0.017 0.000 0.933 207 K CA -0.135 56.135 56.287 -0.030 0.000 0.792 207 K CB 2.270 34.743 32.500 -0.045 0.000 1.185 207 K HN 0.804 nan 8.250 nan 0.000 0.425 208 S N 1.375 117.122 115.700 0.078 0.000 2.705 208 S HA 0.814 5.284 4.470 -0.000 0.000 0.280 208 S C -1.709 173.055 174.600 0.273 0.000 1.174 208 S CA -0.854 57.429 58.200 0.138 0.000 0.823 208 S CB 0.988 64.206 63.200 0.029 0.000 1.162 208 S HN 0.504 nan 8.310 nan 0.000 0.487 209 F N -0.051 119.963 119.950 0.108 0.000 2.690 209 F HA 0.697 5.223 4.527 -0.000 0.000 0.311 209 F C -1.507 174.380 175.800 0.144 0.000 1.111 209 F CA -0.899 57.163 58.000 0.103 0.000 1.003 209 F CB 0.760 39.820 39.000 0.100 0.000 1.283 209 F HN 0.483 nan 8.300 nan 0.000 0.442 210 N N 2.368 121.120 118.700 0.087 0.000 2.430 210 N HA 0.520 5.260 4.740 -0.000 0.000 0.292 210 N C -0.245 175.360 175.510 0.159 0.000 1.051 210 N CA -0.688 52.359 53.050 -0.005 0.000 0.917 210 N CB 1.613 40.110 38.487 0.016 0.000 1.164 210 N HN 0.886 nan 8.380 nan 0.000 0.484 211 R N 2.650 123.210 120.500 0.100 0.000 2.615 211 R HA 0.477 4.817 4.340 -0.000 0.000 0.178 211 R C -0.469 175.887 176.300 0.092 0.000 0.958 211 R CA -0.650 55.567 56.100 0.196 0.000 1.275 211 R CB -0.480 29.839 30.300 0.032 0.000 1.207 211 R HN 0.715 nan 8.270 nan 0.000 0.535 212 N N 0.270 119.000 118.700 0.051 0.000 4.133 212 N HA -0.124 4.616 4.740 -0.000 0.000 0.316 212 N C -1.277 174.263 175.510 0.050 0.000 2.208 212 N CA 0.684 53.753 53.050 0.032 0.000 2.916 212 N CB -0.120 38.373 38.487 0.011 0.000 0.314 212 N HN 0.841 nan 8.380 nan 0.000 0.696 213 E N -1.814 118.410 120.200 0.039 0.000 2.919 213 E HA -0.217 4.133 4.350 -0.000 0.000 0.299 213 E C 0.418 177.045 176.600 0.046 0.000 0.951 213 E CA 0.982 57.405 56.400 0.038 0.000 0.952 213 E CB -2.229 27.492 29.700 0.035 0.000 1.465 213 E HN 1.495 nan 8.360 nan 0.000 0.407 214 C N 0.000 119.332 119.300 0.054 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.052 59.018 0.057 0.000 1.963 214 C CB 0.000 27.764 27.740 0.041 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568