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 2z0p_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAVILESIFL KRSQQKKKTS PLNFKKRLFL LTVHKLSYYE YDFERGRRGS DATA SEQUENCE KKGSIDVEKI TCVETVVPEK NPPPERQIXX XXXXXXXMEQ ISIIERFPYP DATA SEQUENCE FQVVYDEGPL YVFSPTEELR KRWIHQLKNV IRYNSDLVQK YHPCFWIDGQ DATA SEQUENCE YLCCSQTAKN AMGCQIL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.632 177.584 0.080 0.000 1.274 2 A CA 0.000 52.106 52.037 0.115 0.000 0.836 2 A CB 0.000 19.118 19.000 0.196 0.000 0.831 3 A N 1.269 124.122 122.820 0.054 0.000 2.483 3 A HA 0.536 4.856 4.320 -0.000 0.000 0.238 3 A C 0.353 177.958 177.584 0.035 0.000 1.070 3 A CA 0.095 52.153 52.037 0.035 0.000 0.770 3 A CB 0.207 19.218 19.000 0.017 0.000 1.008 3 A HN 1.611 nan 8.150 nan 0.000 0.497 4 V N 4.741 124.673 119.914 0.031 0.000 2.353 4 V HA 0.061 4.181 4.120 -0.000 0.000 0.264 4 V C 1.225 177.317 176.094 -0.004 0.000 1.049 4 V CA 0.159 62.479 62.300 0.035 0.000 0.896 4 V CB 0.145 31.997 31.823 0.048 0.000 1.025 4 V HN 0.832 nan 8.190 nan 0.000 0.475 5 I N 4.531 125.080 120.570 -0.035 0.000 2.163 5 I HA -0.061 4.109 4.170 -0.000 0.000 0.240 5 I C 0.610 176.632 176.117 -0.158 0.000 1.081 5 I CA 1.568 62.809 61.300 -0.099 0.000 1.353 5 I CB 0.062 37.979 38.000 -0.138 0.000 1.054 5 I HN 0.376 nan 8.210 nan 0.000 0.407 6 L N -0.305 120.791 121.223 -0.212 0.000 2.393 6 L HA 0.496 4.836 4.340 -0.000 0.000 0.260 6 L C -0.776 176.132 176.870 0.064 0.000 1.002 6 L CA -0.565 54.102 54.840 -0.288 0.000 0.818 6 L CB 2.592 44.017 42.059 -1.055 0.000 1.369 6 L HN -0.002 nan 8.230 nan 0.000 0.412 7 E N 1.210 121.566 120.200 0.261 0.000 2.317 7 E HA 0.542 4.892 4.350 -0.000 0.000 0.270 7 E C -1.793 175.006 176.600 0.331 0.000 0.899 7 E CA -0.144 56.476 56.400 0.367 0.000 0.814 7 E CB 1.838 31.646 29.700 0.180 0.000 1.296 7 E HN 0.590 nan 8.360 nan 0.000 0.404 8 S N 3.071 118.944 115.700 0.288 0.000 2.697 8 S HA 0.586 5.056 4.470 -0.000 0.000 0.289 8 S C -0.713 173.676 174.600 -0.352 0.000 1.149 8 S CA -0.691 57.397 58.200 -0.187 0.000 0.850 8 S CB 1.097 63.866 63.200 -0.720 0.000 1.151 8 S HN 0.487 nan 8.310 nan 0.000 0.491 9 I N 2.439 122.764 120.570 -0.408 0.000 2.354 9 I HA 0.433 4.603 4.170 -0.000 0.000 0.286 9 I C -1.355 174.645 176.117 -0.194 0.000 1.007 9 I CA -0.118 61.061 61.300 -0.200 0.000 1.167 9 I CB 0.454 38.392 38.000 -0.103 0.000 1.320 9 I HN 0.377 nan 8.210 nan 0.000 0.458 10 F N 5.752 125.703 119.950 0.003 0.000 2.661 10 F HA 0.595 5.122 4.527 -0.000 0.000 0.347 10 F C -0.336 175.206 175.800 -0.430 0.000 1.086 10 F CA -1.114 56.758 58.000 -0.214 0.000 1.016 10 F CB 1.148 39.857 39.000 -0.485 0.000 1.368 10 F HN 0.127 nan 8.300 nan 0.000 0.505 11 L N 1.753 122.820 121.223 -0.260 0.000 2.346 11 L HA 0.582 4.922 4.340 -0.000 0.000 0.276 11 L C -0.967 175.966 176.870 0.106 0.000 1.006 11 L CA -0.468 54.219 54.840 -0.255 0.000 0.817 11 L CB 1.235 43.024 42.059 -0.450 0.000 1.272 11 L HN 0.692 nan 8.230 nan 0.000 0.421 12 K N 3.495 123.972 120.400 0.129 0.000 2.426 12 K HA 0.667 4.987 4.320 -0.000 0.000 0.251 12 K C -0.899 175.683 176.600 -0.029 0.000 0.941 12 K CA -0.948 55.412 56.287 0.122 0.000 0.808 12 K CB 1.986 34.513 32.500 0.045 0.000 1.265 12 K HN 0.473 nan 8.250 nan 0.000 0.432 13 R N 0.904 121.341 120.500 -0.104 0.000 2.457 13 R HA 0.186 4.526 4.340 -0.000 0.000 0.284 13 R C -0.382 175.787 176.300 -0.217 0.000 1.024 13 R CA -0.395 55.394 56.100 -0.518 0.000 1.025 13 R CB 1.500 31.588 30.300 -0.353 0.000 1.063 13 R HN 0.786 nan 8.270 nan 0.000 0.493 14 S N 1.413 116.971 115.700 -0.237 0.000 2.549 14 S HA -0.026 4.444 4.470 -0.000 0.000 0.286 14 S C 0.804 175.393 174.600 -0.018 0.000 1.314 14 S CA -0.042 58.112 58.200 -0.076 0.000 1.062 14 S CB 0.850 64.015 63.200 -0.057 0.000 0.865 14 S HN 0.657 nan 8.310 nan 0.000 0.498 15 Q N 2.312 122.120 119.800 0.013 0.000 2.482 15 Q HA 0.044 4.384 4.340 -0.000 0.000 0.209 15 Q C 0.165 176.153 176.000 -0.021 0.000 0.961 15 Q CA 0.123 55.930 55.803 0.006 0.000 0.945 15 Q CB -0.122 28.639 28.738 0.038 0.000 1.012 15 Q HN 0.785 nan 8.270 nan 0.000 0.515 16 Q N 0.197 119.999 119.800 0.004 0.000 2.411 16 Q HA -0.286 4.054 4.340 -0.000 0.000 0.305 16 Q C 0.447 176.431 176.000 -0.027 0.000 1.273 16 Q CA 0.492 56.300 55.803 0.007 0.000 0.895 16 Q CB -0.767 28.003 28.738 0.054 0.000 1.198 16 Q HN 0.386 nan 8.270 nan 0.000 0.470 17 K N 0.689 121.073 120.400 -0.026 0.000 1.991 17 K HA -0.122 4.198 4.320 -0.000 0.000 0.212 17 K C 0.724 177.306 176.600 -0.029 0.000 1.049 17 K CA 1.333 57.596 56.287 -0.040 0.000 0.932 17 K CB -0.011 32.481 32.500 -0.014 0.000 0.717 17 K HN 0.273 nan 8.250 nan 0.000 0.441 18 K N 0.872 121.266 120.400 -0.010 0.000 2.132 18 K HA -0.014 4.306 4.320 -0.000 0.000 0.240 18 K C 1.152 177.754 176.600 0.003 0.000 1.036 18 K CA -0.050 56.235 56.287 -0.004 0.000 0.888 18 K CB 0.459 32.960 32.500 0.001 0.000 1.071 18 K HN -0.093 nan 8.250 nan 0.000 0.502 19 K N -0.149 120.255 120.400 0.007 0.000 2.098 19 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 19 K C 1.220 177.830 176.600 0.018 0.000 1.051 19 K CA 1.134 57.431 56.287 0.015 0.000 0.957 19 K CB -0.570 31.937 32.500 0.012 0.000 0.738 19 K HN 0.678 nan 8.250 nan 0.000 0.447 20 T N -0.442 114.119 114.554 0.012 0.000 4.029 20 T HA 0.275 4.625 4.350 -0.000 0.000 0.226 20 T C -0.151 174.557 174.700 0.013 0.000 0.838 20 T CA -0.558 61.549 62.100 0.012 0.000 0.907 20 T CB -0.685 68.187 68.868 0.008 0.000 1.296 20 T HN -0.099 nan 8.240 nan 0.000 0.711 21 S N 2.438 118.149 115.700 0.018 0.000 2.594 21 S HA 0.577 5.047 4.470 -0.000 0.000 0.296 21 S C -2.554 172.059 174.600 0.022 0.000 1.124 21 S CA -1.043 57.168 58.200 0.018 0.000 1.011 21 S CB 1.709 64.919 63.200 0.017 0.000 1.016 21 S HN 0.318 nan 8.310 nan 0.000 0.485 22 P HA 0.291 nan 4.420 nan 0.000 0.274 22 P C -0.727 176.579 177.300 0.011 0.000 1.246 22 P CA -0.703 62.407 63.100 0.018 0.000 0.795 22 P CB 0.478 32.189 31.700 0.018 0.000 1.006 23 L N 2.560 123.791 121.223 0.013 0.000 2.512 23 L HA 0.278 4.618 4.340 -0.000 0.000 0.247 23 L C -0.393 176.469 176.870 -0.014 0.000 1.204 23 L CA -0.216 54.616 54.840 -0.013 0.000 1.153 23 L CB -1.581 40.488 42.059 0.016 0.000 1.415 23 L HN 0.311 nan 8.230 nan 0.000 0.406 24 N N 0.942 119.611 118.700 -0.052 0.000 2.432 24 N HA 0.559 5.299 4.740 -0.000 0.000 0.292 24 N C -1.164 174.283 175.510 -0.106 0.000 1.193 24 N CA -0.569 52.511 53.050 0.051 0.000 0.878 24 N CB 0.761 39.289 38.487 0.068 0.000 1.252 24 N HN -0.007 nan 8.380 nan 0.000 0.520 25 F N -0.682 119.237 119.950 -0.052 0.000 2.480 25 F HA 0.552 5.079 4.527 0.000 0.000 0.329 25 F C 0.459 176.230 175.800 -0.048 0.000 1.091 25 F CA -0.599 57.359 58.000 -0.070 0.000 0.972 25 F CB 1.829 40.730 39.000 -0.166 0.000 1.150 25 F HN 0.210 nan 8.300 nan 0.000 0.467 26 K N 1.969 122.439 120.400 0.116 0.000 2.422 26 K HA 0.400 4.720 4.320 -0.000 0.000 0.251 26 K C -0.973 175.659 176.600 0.054 0.000 0.933 26 K CA -1.143 55.194 56.287 0.082 0.000 0.798 26 K CB 2.895 35.447 32.500 0.087 0.000 1.238 26 K HN 0.506 nan 8.250 nan 0.000 0.428 27 K N 2.720 123.139 120.400 0.033 0.000 2.339 27 K HA 0.261 4.581 4.320 -0.000 0.000 0.286 27 K C -0.156 176.515 176.600 0.118 0.000 1.050 27 K CA -0.312 55.972 56.287 -0.005 0.000 0.956 27 K CB 0.673 33.184 32.500 0.018 0.000 0.990 27 K HN 0.267 nan 8.250 nan 0.000 0.475 28 R N 1.919 122.527 120.500 0.179 0.000 2.808 28 R HA 0.380 4.720 4.340 -0.000 0.000 0.272 28 R C -1.244 175.230 176.300 0.290 0.000 0.995 28 R CA -1.211 55.036 56.100 0.246 0.000 0.917 28 R CB 1.229 31.660 30.300 0.218 0.000 1.217 28 R HN 0.379 nan 8.270 nan 0.000 0.471 29 L N 2.004 123.386 121.223 0.265 0.000 2.257 29 L HA 0.478 4.818 4.340 -0.000 0.000 0.290 29 L C -1.260 175.797 176.870 0.312 0.000 1.044 29 L CA -0.025 54.969 54.840 0.257 0.000 0.810 29 L CB 0.237 42.446 42.059 0.250 0.000 1.193 29 L HN 0.324 nan 8.230 nan 0.000 0.425 30 F N 5.543 125.612 119.950 0.198 0.000 2.404 30 F HA 0.556 5.083 4.527 -0.000 0.000 0.339 30 F C -0.086 176.000 175.800 0.477 0.000 1.105 30 F CA -0.435 57.770 58.000 0.342 0.000 1.087 30 F CB 1.261 40.388 39.000 0.212 0.000 1.143 30 F HN 0.249 nan 8.300 nan 0.000 0.491 31 L N 4.547 126.150 121.223 0.633 0.000 2.365 31 L HA 0.566 4.906 4.340 -0.000 0.000 0.273 31 L C -1.321 175.845 176.870 0.492 0.000 1.000 31 L CA -1.122 54.018 54.840 0.500 0.000 0.819 31 L CB 2.243 44.515 42.059 0.355 0.000 1.284 31 L HN 0.416 nan 8.230 nan 0.000 0.418 32 L N 3.186 124.611 121.223 0.335 0.000 2.343 32 L HA 0.604 4.944 4.340 -0.000 0.000 0.278 32 L C 0.009 176.934 176.870 0.092 0.000 0.996 32 L CA 0.201 55.168 54.840 0.211 0.000 0.831 32 L CB 1.751 43.832 42.059 0.037 0.000 1.232 32 L HN 0.729 nan 8.230 nan 0.000 0.413 33 T N 0.681 115.299 114.554 0.107 0.000 2.927 33 T HA 0.308 4.658 4.350 -0.000 0.000 0.286 33 T C 0.864 175.567 174.700 0.005 0.000 1.040 33 T CA -0.095 62.042 62.100 0.062 0.000 1.010 33 T CB 1.455 70.397 68.868 0.124 0.000 1.177 33 T HN 0.333 nan 8.240 nan 0.000 0.546 34 V N 0.491 120.348 119.914 -0.095 0.000 2.913 34 V HA -0.109 4.011 4.120 -0.000 0.000 0.260 34 V C 1.834 177.807 176.094 -0.202 0.000 1.098 34 V CA 1.575 63.770 62.300 -0.175 0.000 1.121 34 V CB -1.205 30.469 31.823 -0.248 0.000 0.714 34 V HN 0.888 nan 8.190 nan 0.000 0.487 35 H N 0.095 119.207 119.070 0.070 0.000 2.476 35 H HA 0.333 4.889 4.556 -0.000 0.000 0.292 35 H C 0.651 176.013 175.328 0.057 0.000 1.019 35 H CA 0.451 56.536 56.048 0.062 0.000 1.330 35 H CB 0.512 30.305 29.762 0.051 0.000 1.451 35 H HN 0.437 nan 8.280 nan 0.000 0.535 36 K N 0.517 121.026 120.400 0.182 0.000 2.536 36 K HA 0.364 4.684 4.320 -0.000 0.000 0.269 36 K C -1.592 175.101 176.600 0.156 0.000 0.965 36 K CA -1.010 55.358 56.287 0.134 0.000 0.860 36 K CB 2.906 35.473 32.500 0.111 0.000 1.423 36 K HN -0.139 nan 8.250 nan 0.000 0.438 37 L N 1.570 122.887 121.223 0.158 0.000 2.318 37 L HA 0.451 4.791 4.340 -0.000 0.000 0.277 37 L C -1.121 175.883 176.870 0.223 0.000 1.008 37 L CA 0.156 55.154 54.840 0.264 0.000 0.846 37 L CB 1.155 43.385 42.059 0.285 0.000 1.220 37 L HN 0.724 nan 8.230 nan 0.000 0.423 38 S N 3.358 119.194 115.700 0.226 0.000 2.568 38 S HA 0.847 5.317 4.470 -0.000 0.000 0.293 38 S C -1.004 173.587 174.600 -0.016 0.000 1.089 38 S CA -0.668 57.545 58.200 0.023 0.000 0.945 38 S CB 1.587 64.716 63.200 -0.119 0.000 1.077 38 S HN 0.569 nan 8.310 nan 0.000 0.485 39 Y N -1.053 118.930 120.300 -0.528 0.000 2.462 39 Y HA 0.861 5.411 4.550 -0.000 0.000 0.346 39 Y C -1.667 173.933 175.900 -0.501 0.000 0.976 39 Y CA -1.681 56.055 58.100 -0.606 0.000 1.044 39 Y CB 0.467 38.176 38.460 -1.252 0.000 1.230 39 Y HN 0.677 nan 8.280 nan 0.000 0.455 40 Y N -0.280 119.977 120.300 -0.072 0.000 2.633 40 Y HA 0.442 4.991 4.550 -0.000 0.000 0.339 40 Y C -0.046 175.893 175.900 0.065 0.000 1.045 40 Y CA -2.025 56.057 58.100 -0.029 0.000 1.098 40 Y CB 1.396 39.862 38.460 0.010 0.000 1.296 40 Y HN 0.765 nan 8.280 nan 0.000 0.494 41 E N 0.652 120.994 120.200 0.237 0.000 2.354 41 E HA 0.114 4.464 4.350 -0.000 0.000 0.269 41 E C -1.742 175.010 176.600 0.253 0.000 1.036 41 E CA -0.414 56.108 56.400 0.204 0.000 0.876 41 E CB 0.587 30.364 29.700 0.129 0.000 1.009 41 E HN 0.608 nan 8.360 nan 0.000 0.416 42 Y N 3.991 124.371 120.300 0.133 0.000 2.335 42 Y HA 0.153 4.703 4.550 -0.000 0.000 0.339 42 Y C -0.538 175.442 175.900 0.132 0.000 0.987 42 Y CA -0.975 57.200 58.100 0.125 0.000 1.140 42 Y CB 1.117 39.665 38.460 0.146 0.000 1.173 42 Y HN 0.463 nan 8.280 nan 0.000 0.486 43 D N 6.587 126.717 120.400 -0.450 0.000 2.470 43 D HA -0.063 4.577 4.640 -0.000 0.000 0.226 43 D C 0.910 176.873 176.300 -0.563 0.000 1.196 43 D CA 0.117 53.915 54.000 -0.338 0.000 0.979 43 D CB -0.381 40.277 40.800 -0.236 0.000 1.059 43 D HN 0.698 nan 8.370 nan 0.000 0.515 44 F N 3.668 123.379 119.950 -0.398 0.000 2.091 44 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 44 F C 1.811 177.554 175.800 -0.095 0.000 1.103 44 F CA 1.562 59.474 58.000 -0.147 0.000 1.228 44 F CB 0.312 39.371 39.000 0.100 0.000 0.984 44 F HN 0.270 nan 8.300 nan 0.000 0.477 45 E N 0.725 120.939 120.200 0.023 0.000 2.005 45 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 45 E C 2.307 178.798 176.600 -0.182 0.000 1.010 45 E CA 1.864 58.234 56.400 -0.050 0.000 0.825 45 E CB -0.817 28.917 29.700 0.056 0.000 0.769 45 E HN 0.485 nan 8.360 nan 0.000 0.456 46 R N -0.233 120.176 120.500 -0.151 0.000 2.193 46 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 46 R C 1.142 177.328 176.300 -0.189 0.000 1.110 46 R CA 0.714 56.727 56.100 -0.145 0.000 0.988 46 R CB -0.259 29.970 30.300 -0.118 0.000 0.871 46 R HN 0.384 nan 8.270 nan 0.000 0.458 47 G N 1.867 110.488 108.800 -0.299 0.000 2.289 47 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.280 47 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.280 47 G C -0.264 174.530 174.900 -0.176 0.000 1.089 47 G CA 0.561 45.510 45.100 -0.251 0.000 0.939 47 G HN 0.507 nan 8.290 nan 0.000 0.499 48 R N -1.847 118.457 120.500 -0.327 0.000 2.766 48 R HA 0.722 5.062 4.340 -0.000 0.000 0.270 48 R C 0.120 176.289 176.300 -0.219 0.000 1.035 48 R CA -1.131 54.873 56.100 -0.160 0.000 0.911 48 R CB 0.895 31.129 30.300 -0.110 0.000 1.243 48 R HN 0.377 nan 8.270 nan 0.000 0.460 49 R N 0.520 120.982 120.500 -0.063 0.000 2.441 49 R HA 0.444 4.784 4.340 -0.000 0.000 0.284 49 R C 0.105 176.381 176.300 -0.041 0.000 1.070 49 R CA -0.162 55.921 56.100 -0.028 0.000 1.047 49 R CB 1.083 31.279 30.300 -0.172 0.000 1.016 49 R HN 0.742 nan 8.270 nan 0.000 0.477 50 G N 1.408 110.231 108.800 0.038 0.000 2.928 50 G HA2 0.092 4.052 3.960 -0.000 0.000 0.163 50 G HA3 0.092 4.052 3.960 -0.000 0.000 0.163 50 G C -0.510 174.468 174.900 0.130 0.000 1.573 50 G CA -0.445 44.687 45.100 0.054 0.000 1.084 50 G HN 0.756 nan 8.290 nan 0.000 0.569 51 S N -0.552 115.218 115.700 0.116 0.000 2.545 51 S HA 0.321 4.791 4.470 -0.000 0.000 0.275 51 S C 0.074 174.739 174.600 0.109 0.000 1.299 51 S CA -0.572 57.693 58.200 0.109 0.000 1.048 51 S CB 1.398 64.621 63.200 0.038 0.000 0.938 51 S HN 0.597 nan 8.310 nan 0.000 0.496 52 K N 1.545 121.982 120.400 0.061 0.000 2.524 52 K HA 0.024 4.344 4.320 -0.000 0.000 0.279 52 K C 0.476 176.861 176.600 -0.358 0.000 0.993 52 K CA 0.068 56.122 56.287 -0.387 0.000 1.030 52 K CB 0.310 32.560 32.500 -0.416 0.000 0.891 52 K HN 0.622 nan 8.250 nan 0.000 0.488 53 K N 1.773 121.849 120.400 -0.539 0.000 2.412 53 K HA 0.180 4.500 4.320 -0.000 0.000 0.202 53 K C 0.086 176.247 176.600 -0.731 0.000 1.102 53 K CA 0.212 56.236 56.287 -0.439 0.000 1.027 53 K CB 1.551 33.913 32.500 -0.229 0.000 0.931 53 K HN 0.841 nan 8.250 nan 0.000 0.557 54 G N -0.226 107.842 108.800 -1.219 0.000 2.601 54 G HA2 0.427 4.387 3.960 -0.000 0.000 0.291 54 G HA3 0.427 4.387 3.960 -0.000 0.000 0.291 54 G C -1.548 172.807 174.900 -0.909 0.000 1.456 54 G CA -0.242 44.077 45.100 -1.301 0.000 0.804 54 G HN -0.099 nan 8.290 nan 0.000 0.499 55 S N -1.129 114.333 115.700 -0.397 0.000 2.552 55 S HA 0.760 5.230 4.470 -0.000 0.000 0.272 55 S C -1.696 172.845 174.600 -0.099 0.000 1.150 55 S CA -0.602 57.479 58.200 -0.197 0.000 0.849 55 S CB 1.261 64.344 63.200 -0.195 0.000 1.113 55 S HN 0.720 nan 8.310 nan 0.000 0.458 56 I N 2.547 123.070 120.570 -0.078 0.000 2.610 56 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 56 I C -1.096 174.980 176.117 -0.069 0.000 1.163 56 I CA -0.729 60.472 61.300 -0.165 0.000 1.044 56 I CB 2.149 39.944 38.000 -0.342 0.000 1.251 56 I HN 0.553 nan 8.210 nan 0.000 0.424 57 D N 4.978 125.352 120.400 -0.043 0.000 2.390 57 D HA 0.058 4.698 4.640 -0.000 0.000 0.249 57 D C 1.191 177.506 176.300 0.025 0.000 1.144 57 D CA 0.084 54.096 54.000 0.020 0.000 0.880 57 D CB 2.537 43.359 40.800 0.036 0.000 1.182 57 D HN 0.199 nan 8.370 nan 0.000 0.451 58 V N 3.134 123.084 119.914 0.059 0.000 2.490 58 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 58 V C 2.310 178.437 176.094 0.056 0.000 1.061 58 V CA 1.938 64.269 62.300 0.052 0.000 1.064 58 V CB -0.632 31.224 31.823 0.056 0.000 0.670 58 V HN 0.655 nan 8.190 nan 0.000 0.461 59 E N 0.452 120.696 120.200 0.074 0.000 2.409 59 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 59 E C 1.734 178.377 176.600 0.071 0.000 1.024 59 E CA 0.949 57.394 56.400 0.075 0.000 0.861 59 E CB -0.238 29.511 29.700 0.081 0.000 0.788 59 E HN 0.567 nan 8.360 nan 0.000 0.521 60 K N 0.586 121.031 120.400 0.075 0.000 2.393 60 K HA 0.215 4.535 4.320 -0.000 0.000 0.193 60 K C 0.369 177.053 176.600 0.140 0.000 1.026 60 K CA -0.012 56.342 56.287 0.113 0.000 1.064 60 K CB 0.337 32.927 32.500 0.150 0.000 0.833 60 K HN 0.154 nan 8.250 nan 0.000 0.521 61 I N 2.000 122.625 120.570 0.091 0.000 2.416 61 I HA -0.049 4.121 4.170 -0.000 0.000 0.288 61 I C 1.429 177.590 176.117 0.075 0.000 1.051 61 I CA 0.071 61.428 61.300 0.095 0.000 1.375 61 I CB 1.354 39.385 38.000 0.051 0.000 1.407 61 I HN 0.138 nan 8.210 nan 0.000 0.516 62 T N 1.108 115.712 114.554 0.083 0.000 2.985 62 T HA 0.167 4.517 4.350 -0.000 0.000 0.254 62 T C 0.186 174.903 174.700 0.028 0.000 1.021 62 T CA -0.261 61.869 62.100 0.049 0.000 0.957 62 T CB 0.216 69.113 68.868 0.049 0.000 1.047 62 T HN 0.609 nan 8.240 nan 0.000 0.511 63 C N 0.686 120.009 119.300 0.037 0.000 3.181 63 C HA 0.721 5.181 4.460 -0.000 0.000 0.362 63 C C -1.878 173.124 174.990 0.019 0.000 1.125 63 C CA -0.423 58.599 59.018 0.007 0.000 1.265 63 C CB 1.104 28.853 27.740 0.016 0.000 1.632 63 C HN 0.334 nan 8.230 nan 0.000 0.525 64 V N 5.746 125.649 119.914 -0.018 0.000 2.686 64 V HA 0.825 4.945 4.120 -0.000 0.000 0.306 64 V C -0.789 175.279 176.094 -0.044 0.000 1.065 64 V CA -0.185 62.129 62.300 0.024 0.000 0.894 64 V CB 1.893 33.742 31.823 0.042 0.000 1.004 64 V HN 0.911 nan 8.190 nan 0.000 0.424 65 E N 0.846 121.051 120.200 0.008 0.000 2.422 65 E HA 0.341 4.691 4.350 -0.000 0.000 0.280 65 E C -0.446 176.200 176.600 0.076 0.000 1.091 65 E CA -0.499 55.864 56.400 -0.061 0.000 0.849 65 E CB 1.985 31.498 29.700 -0.313 0.000 1.353 65 E HN 0.803 nan 8.360 nan 0.000 0.449 66 T N -2.201 112.384 114.554 0.052 0.000 2.681 66 T HA 0.484 4.834 4.350 -0.000 0.000 0.333 66 T C 0.369 175.121 174.700 0.086 0.000 1.049 66 T CA -0.426 61.733 62.100 0.099 0.000 1.002 66 T CB 0.673 69.584 68.868 0.071 0.000 1.161 66 T HN 0.362 nan 8.240 nan 0.000 0.519 67 V N 0.024 119.938 119.914 0.001 0.000 2.775 67 V HA 0.409 4.529 4.120 -0.000 0.000 0.295 67 V C -0.483 175.512 176.094 -0.165 0.000 1.226 67 V CA -1.064 61.150 62.300 -0.143 0.000 0.934 67 V CB 1.631 33.192 31.823 -0.436 0.000 1.056 67 V HN 1.036 nan 8.190 nan 0.000 0.436 68 V N 8.927 128.802 119.914 -0.065 0.000 2.780 68 V HA 0.045 4.165 4.120 -0.000 0.000 0.301 68 V C -1.791 174.409 176.094 0.176 0.000 1.168 68 V CA 0.269 62.599 62.300 0.049 0.000 1.305 68 V CB 0.359 32.222 31.823 0.067 0.000 0.858 68 V HN 0.885 nan 8.190 nan 0.000 0.502 69 P HA 0.162 nan 4.420 nan 0.000 0.269 69 P C -0.367 177.128 177.300 0.325 0.000 1.215 69 P CA -0.372 62.944 63.100 0.359 0.000 0.780 69 P CB 0.499 32.316 31.700 0.195 0.000 0.898 70 E N 1.006 121.340 120.200 0.223 0.000 2.398 70 E HA -0.013 4.337 4.350 -0.000 0.000 0.263 70 E C 0.935 177.549 176.600 0.024 0.000 1.046 70 E CA -0.176 56.236 56.400 0.020 0.000 0.908 70 E CB 0.330 29.925 29.700 -0.174 0.000 0.963 70 E HN 0.223 nan 8.360 nan 0.000 0.431 71 K N 1.734 122.139 120.400 0.009 0.000 2.155 71 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 71 K C -0.356 176.229 176.600 -0.025 0.000 1.052 71 K CA 1.132 57.421 56.287 0.003 0.000 0.948 71 K CB 0.156 32.659 32.500 0.004 0.000 0.728 71 K HN 0.388 nan 8.250 nan 0.000 0.448 72 N N 1.101 119.770 118.700 -0.053 0.000 2.844 72 N HA 0.260 5.000 4.740 -0.000 0.000 0.268 72 N C -2.787 172.659 175.510 -0.107 0.000 1.574 72 N CA -1.238 51.771 53.050 -0.069 0.000 0.838 72 N CB 1.405 39.854 38.487 -0.064 0.000 1.177 72 N HN 0.019 nan 8.380 nan 0.000 0.495 73 P HA 0.301 nan 4.420 nan 0.000 0.280 73 P C -2.407 174.788 177.300 -0.174 0.000 1.244 73 P CA -1.039 61.956 63.100 -0.176 0.000 0.784 73 P CB 0.580 32.191 31.700 -0.148 0.000 0.913 74 P HA 0.050 nan 4.420 nan 0.000 0.272 74 P C -1.814 175.392 177.300 -0.157 0.000 1.254 74 P CA -0.973 62.016 63.100 -0.185 0.000 0.795 74 P CB -0.535 31.026 31.700 -0.232 0.000 1.022 75 P HA -0.177 nan 4.420 nan 0.000 0.219 75 P C 1.301 178.540 177.300 -0.102 0.000 1.146 75 P CA 1.295 64.338 63.100 -0.095 0.000 0.808 75 P CB -0.142 31.515 31.700 -0.072 0.000 0.779 76 E N -0.166 119.962 120.200 -0.119 0.000 2.267 76 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 76 E C 1.179 177.716 176.600 -0.105 0.000 0.998 76 E CA 0.855 57.197 56.400 -0.098 0.000 0.830 76 E CB 0.032 29.656 29.700 -0.126 0.000 0.751 76 E HN 0.180 nan 8.360 nan 0.000 0.491 77 R N -0.131 120.262 120.500 -0.178 0.000 2.600 77 R HA 0.189 4.529 4.340 -0.000 0.000 0.392 77 R C -0.305 175.910 176.300 -0.142 0.000 1.032 77 R CA -0.178 55.816 56.100 -0.177 0.000 1.139 77 R CB 0.826 30.914 30.300 -0.354 0.000 1.400 77 R HN 0.108 nan 8.270 nan 0.000 0.566 78 Q N 0.976 120.700 119.800 -0.127 0.000 2.259 78 Q HA 0.312 4.652 4.340 -0.000 0.000 0.249 78 Q C 0.296 176.225 176.000 -0.117 0.000 0.914 78 Q CA -0.200 55.538 55.803 -0.108 0.000 0.904 78 Q CB 1.827 30.514 28.738 -0.085 0.000 1.213 78 Q HN 0.103 nan 8.270 nan 0.000 0.428 90 E N 1.133 121.340 120.200 0.011 0.000 2.086 90 E HA -0.314 4.036 4.350 -0.000 0.000 0.200 90 E C 1.102 177.710 176.600 0.015 0.000 1.012 90 E CA 2.136 58.542 56.400 0.011 0.000 0.812 90 E CB -0.019 29.690 29.700 0.015 0.000 0.743 90 E HN 0.760 nan 8.360 nan 0.000 0.453 91 Q N 0.295 120.110 119.800 0.025 0.000 2.096 91 Q HA -0.238 4.102 4.340 -0.000 0.000 0.208 91 Q C 2.163 178.190 176.000 0.044 0.000 0.993 91 Q CA 1.725 57.552 55.803 0.040 0.000 0.862 91 Q CB 0.032 28.799 28.738 0.049 0.000 0.915 91 Q HN 0.241 nan 8.270 nan 0.000 0.416 92 I N 0.557 121.147 120.570 0.033 0.000 2.277 92 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 92 I C 2.697 178.808 176.117 -0.010 0.000 1.094 92 I CA 1.474 62.790 61.300 0.027 0.000 1.393 92 I CB -1.699 36.313 38.000 0.020 0.000 1.078 92 I HN 0.324 nan 8.210 nan 0.000 0.417 93 S N 1.358 117.040 115.700 -0.030 0.000 2.383 93 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 93 S C 2.099 176.612 174.600 -0.144 0.000 1.030 93 S CA 0.952 59.106 58.200 -0.077 0.000 1.002 93 S CB -1.121 62.046 63.200 -0.054 0.000 0.829 93 S HN 0.470 nan 8.310 nan 0.000 0.467 94 I N 1.637 122.155 120.570 -0.088 0.000 3.010 94 I HA 0.020 4.190 4.170 -0.000 0.000 0.271 94 I C 1.407 177.437 176.117 -0.145 0.000 1.293 94 I CA 1.105 62.343 61.300 -0.103 0.000 1.452 94 I CB -0.083 37.910 38.000 -0.012 0.000 1.082 94 I HN 0.565 nan 8.210 nan 0.000 0.484 95 I N -4.021 116.490 120.570 -0.099 0.000 4.050 95 I HA 0.281 4.451 4.170 -0.000 0.000 0.327 95 I C 0.837 177.030 176.117 0.126 0.000 1.473 95 I CA -0.128 61.227 61.300 0.092 0.000 1.124 95 I CB 0.149 38.250 38.000 0.169 0.000 1.129 95 I HN -0.019 nan 8.210 nan 0.000 0.428 96 E N 1.458 121.539 120.200 -0.198 0.000 2.444 96 E HA 0.234 4.584 4.350 -0.000 0.000 0.209 96 E C 0.437 176.902 176.600 -0.226 0.000 0.806 96 E CA -0.262 56.109 56.400 -0.049 0.000 1.240 96 E CB 1.101 30.778 29.700 -0.038 0.000 1.238 96 E HN 0.305 nan 8.360 nan 0.000 0.591 97 R N 0.852 121.009 120.500 -0.572 0.000 2.295 97 R HA 0.341 4.681 4.340 -0.000 0.000 0.324 97 R C -1.493 174.343 176.300 -0.772 0.000 0.968 97 R CA -0.235 55.596 56.100 -0.449 0.000 0.837 97 R CB 0.427 30.583 30.300 -0.240 0.000 1.133 97 R HN -0.177 nan 8.270 nan 0.000 0.450 98 F N 7.014 126.979 119.950 0.024 0.000 2.686 98 F HA 0.354 4.881 4.527 -0.000 0.000 0.365 98 F C -1.782 174.056 175.800 0.065 0.000 1.196 98 F CA -1.661 56.405 58.000 0.110 0.000 1.198 98 F CB 2.199 41.301 39.000 0.171 0.000 1.454 98 F HN 0.477 nan 8.300 nan 0.000 0.539 99 P HA 0.093 nan 4.420 nan 0.000 0.275 99 P C -0.645 176.465 177.300 -0.317 0.000 1.310 99 P CA 0.300 63.277 63.100 -0.205 0.000 0.904 99 P CB 0.383 31.800 31.700 -0.471 0.000 1.381 100 Y N 3.241 123.709 120.300 0.281 0.000 2.717 100 Y HA 0.391 4.941 4.550 -0.000 0.000 0.329 100 Y C -2.103 173.877 175.900 0.132 0.000 1.017 100 Y CA -3.345 54.869 58.100 0.191 0.000 1.275 100 Y CB 0.685 39.232 38.460 0.145 0.000 1.109 100 Y HN 0.022 nan 8.280 nan 0.000 0.511 101 P HA 0.387 nan 4.420 nan 0.000 0.281 101 P C -0.892 176.369 177.300 -0.065 0.000 1.249 101 P CA -0.258 62.629 63.100 -0.356 0.000 0.810 101 P CB 1.671 32.948 31.700 -0.706 0.000 1.008 102 F N -1.358 118.391 119.950 -0.335 0.000 2.686 102 F HA 0.600 5.127 4.527 -0.000 0.000 0.311 102 F C -1.381 174.335 175.800 -0.140 0.000 1.128 102 F CA -1.211 56.670 58.000 -0.198 0.000 0.946 102 F CB 1.416 40.312 39.000 -0.173 0.000 1.336 102 F HN 0.374 nan 8.300 nan 0.000 0.457 103 Q N 1.167 121.001 119.800 0.057 0.000 2.365 103 Q HA 0.785 5.125 4.340 -0.000 0.000 0.269 103 Q C -2.022 173.992 176.000 0.023 0.000 1.061 103 Q CA -1.254 54.518 55.803 -0.053 0.000 0.816 103 Q CB 2.815 31.576 28.738 0.038 0.000 1.325 103 Q HN 0.650 nan 8.270 nan 0.000 0.446 104 V N 2.766 122.645 119.914 -0.058 0.000 2.304 104 V HA 0.254 4.374 4.120 -0.000 0.000 0.278 104 V C -0.387 175.758 176.094 0.085 0.000 1.018 104 V CA -0.672 61.654 62.300 0.044 0.000 0.814 104 V CB 1.399 33.243 31.823 0.035 0.000 1.021 104 V HN 0.670 nan 8.190 nan 0.000 0.440 105 V N 6.978 126.958 119.914 0.111 0.000 2.465 105 V HA 0.580 4.700 4.120 -0.000 0.000 0.279 105 V C -0.290 175.953 176.094 0.249 0.000 1.045 105 V CA -0.247 62.140 62.300 0.145 0.000 0.938 105 V CB 0.923 32.806 31.823 0.100 0.000 0.986 105 V HN 0.879 nan 8.190 nan 0.000 0.467 106 Y N 1.494 121.786 120.300 -0.014 0.000 2.744 106 Y HA 0.427 4.977 4.550 -0.000 0.000 0.330 106 Y C 0.978 176.872 175.900 -0.011 0.000 1.263 106 Y CA -1.285 56.814 58.100 -0.003 0.000 1.065 106 Y CB 0.265 38.729 38.460 0.006 0.000 1.306 106 Y HN 0.567 nan 8.280 nan 0.000 0.459 107 D N 0.550 120.884 120.400 -0.109 0.000 2.192 107 D HA -0.281 4.359 4.640 -0.000 0.000 0.189 107 D C -0.202 175.846 176.300 -0.419 0.000 1.007 107 D CA 2.250 56.134 54.000 -0.194 0.000 0.859 107 D CB -0.396 40.373 40.800 -0.051 0.000 0.936 107 D HN 0.824 nan 8.370 nan 0.000 0.447 108 E N 1.461 121.162 120.200 -0.832 0.000 2.261 108 E HA 0.417 4.767 4.350 -0.000 0.000 0.308 108 E C 0.907 177.041 176.600 -0.777 0.000 1.400 108 E CA 0.010 55.987 56.400 -0.706 0.000 1.542 108 E CB -0.081 29.335 29.700 -0.475 0.000 1.369 108 E HN 0.495 nan 8.360 nan 0.000 0.493 109 G N 2.980 111.457 108.800 -0.539 0.000 2.641 109 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 109 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 109 G C -2.768 171.929 174.900 -0.338 0.000 1.315 109 G CA -0.991 43.871 45.100 -0.395 0.000 0.907 109 G HN 0.317 nan 8.290 nan 0.000 0.572 110 P HA 0.566 nan 4.420 nan 0.000 0.299 110 P C -0.852 176.204 177.300 -0.407 0.000 1.323 110 P CA -0.818 62.094 63.100 -0.313 0.000 0.896 110 P CB 1.722 33.148 31.700 -0.458 0.000 1.081 111 L N 4.318 125.391 121.223 -0.250 0.000 2.265 111 L HA 0.465 4.805 4.340 -0.000 0.000 0.289 111 L C -1.320 175.322 176.870 -0.381 0.000 1.033 111 L CA -0.450 54.270 54.840 -0.199 0.000 0.814 111 L CB -0.172 41.859 42.059 -0.045 0.000 1.203 111 L HN 0.194 nan 8.230 nan 0.000 0.423 112 Y N 4.198 124.459 120.300 -0.065 0.000 2.320 112 Y HA 0.618 5.168 4.550 0.000 0.000 0.334 112 Y C -0.018 175.704 175.900 -0.298 0.000 1.055 112 Y CA -0.603 57.409 58.100 -0.146 0.000 1.143 112 Y CB 1.676 40.235 38.460 0.165 0.000 1.193 112 Y HN 0.328 nan 8.280 nan 0.000 0.477 113 V N 4.696 124.259 119.914 -0.585 0.000 2.638 113 V HA 0.407 4.527 4.120 -0.000 0.000 0.306 113 V C -1.079 174.505 176.094 -0.850 0.000 1.052 113 V CA -1.188 60.608 62.300 -0.842 0.000 0.885 113 V CB 1.568 32.405 31.823 -1.643 0.000 0.999 113 V HN 0.427 nan 8.190 nan 0.000 0.424 114 F N 2.342 122.094 119.950 -0.331 0.000 2.402 114 F HA 0.592 5.119 4.527 -0.000 0.000 0.355 114 F C 0.693 176.576 175.800 0.139 0.000 1.123 114 F CA -0.192 57.790 58.000 -0.029 0.000 1.021 114 F CB 1.973 41.055 39.000 0.137 0.000 1.160 114 F HN 0.468 nan 8.300 nan 0.000 0.451 115 S N 3.845 119.756 115.700 0.353 0.000 2.652 115 S HA 0.445 4.915 4.470 -0.000 0.000 0.270 115 S C -1.804 173.173 174.600 0.628 0.000 1.243 115 S CA -1.533 57.019 58.200 0.587 0.000 0.999 115 S CB 1.349 64.798 63.200 0.415 0.000 0.973 115 S HN 0.330 nan 8.310 nan 0.000 0.544 116 P HA 0.154 nan 4.420 nan 0.000 0.220 116 P C 0.118 177.623 177.300 0.343 0.000 1.154 116 P CA 0.587 63.798 63.100 0.185 0.000 0.830 116 P CB -0.007 31.692 31.700 -0.002 0.000 0.803 117 T N -4.154 110.598 114.554 0.330 0.000 2.916 117 T HA 0.371 4.721 4.350 -0.000 0.000 0.292 117 T C 0.839 175.475 174.700 -0.108 0.000 1.055 117 T CA -0.721 61.468 62.100 0.148 0.000 1.009 117 T CB 2.258 71.166 68.868 0.068 0.000 1.118 117 T HN -0.125 nan 8.240 nan 0.000 0.497 118 E N 0.377 120.230 120.200 -0.579 0.000 2.107 118 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 118 E C 1.710 178.197 176.600 -0.189 0.000 0.982 118 E CA 1.053 57.124 56.400 -0.550 0.000 0.809 118 E CB 0.034 29.350 29.700 -0.641 0.000 0.756 118 E HN 0.799 nan 8.360 nan 0.000 0.459 119 E N 0.206 120.335 120.200 -0.117 0.000 2.058 119 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 119 E C 2.124 178.745 176.600 0.034 0.000 0.997 119 E CA 0.944 57.321 56.400 -0.039 0.000 0.801 119 E CB -0.085 29.605 29.700 -0.018 0.000 0.746 119 E HN 0.208 nan 8.360 nan 0.000 0.450 120 L N 1.315 122.601 121.223 0.105 0.000 2.046 120 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 120 L C 2.405 179.449 176.870 0.290 0.000 1.077 120 L CA 1.671 56.667 54.840 0.260 0.000 0.747 120 L CB -0.371 41.895 42.059 0.344 0.000 0.896 120 L HN -0.051 nan 8.230 nan 0.000 0.432 121 R N -0.518 120.055 120.500 0.123 0.000 2.120 121 R HA -0.212 4.128 4.340 -0.000 0.000 0.234 121 R C 2.371 178.586 176.300 -0.141 0.000 1.123 121 R CA 1.638 57.681 56.100 -0.094 0.000 0.975 121 R CB -0.161 30.107 30.300 -0.054 0.000 0.866 121 R HN 0.376 nan 8.270 nan 0.000 0.446 122 K N 0.284 120.657 120.400 -0.045 0.000 2.031 122 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 122 K C 2.134 178.735 176.600 0.001 0.000 1.049 122 K CA 1.146 57.405 56.287 -0.047 0.000 0.939 122 K CB 0.003 32.473 32.500 -0.049 0.000 0.717 122 K HN 0.122 nan 8.250 nan 0.000 0.438 123 R N -0.535 119.995 120.500 0.049 0.000 2.083 123 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 123 R C 2.109 178.401 176.300 -0.014 0.000 1.137 123 R CA 2.147 58.270 56.100 0.037 0.000 0.951 123 R CB -0.325 30.004 30.300 0.047 0.000 0.851 123 R HN 0.324 nan 8.270 nan 0.000 0.434 124 W N 0.711 121.962 121.300 -0.081 0.000 2.378 124 W HA -0.060 4.600 4.660 -0.000 0.000 0.313 124 W C 2.001 178.377 176.519 -0.237 0.000 1.197 124 W CA 0.874 58.138 57.345 -0.134 0.000 1.304 124 W CB -0.432 28.903 29.460 -0.208 0.000 1.148 124 W HN 0.004 nan 8.180 nan 0.000 0.494 125 I N -0.774 119.697 120.570 -0.164 0.000 2.335 125 I HA -0.367 3.803 4.170 -0.000 0.000 0.251 125 I C 2.568 178.634 176.117 -0.084 0.000 1.129 125 I CA 1.586 62.777 61.300 -0.181 0.000 1.402 125 I CB -0.742 37.124 38.000 -0.223 0.000 1.069 125 I HN 0.204 nan 8.210 nan 0.000 0.424 126 H N 0.782 119.777 119.070 -0.125 0.000 2.372 126 H HA -0.107 4.449 4.556 0.000 0.000 0.301 126 H C 2.012 177.265 175.328 -0.126 0.000 1.065 126 H CA 1.084 57.063 56.048 -0.114 0.000 1.364 126 H CB 0.370 30.070 29.762 -0.104 0.000 1.406 126 H HN 0.289 nan 8.280 nan 0.000 0.521 127 Q N 0.726 120.363 119.800 -0.272 0.000 2.172 127 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 127 Q C 2.721 178.567 176.000 -0.258 0.000 0.964 127 Q CA 0.406 56.017 55.803 -0.319 0.000 0.855 127 Q CB -0.093 28.463 28.738 -0.303 0.000 0.918 127 Q HN 0.496 nan 8.270 nan 0.000 0.444 128 L N 0.356 121.484 121.223 -0.159 0.000 2.201 128 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 128 L C 2.242 179.027 176.870 -0.142 0.000 1.105 128 L CA 1.007 55.799 54.840 -0.081 0.000 0.775 128 L CB -0.109 41.977 42.059 0.045 0.000 0.913 128 L HN 0.139 nan 8.230 nan 0.000 0.440 129 K N -0.434 119.848 120.400 -0.197 0.000 2.155 129 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 129 K C 1.809 178.237 176.600 -0.287 0.000 1.052 129 K CA 0.863 57.024 56.287 -0.211 0.000 0.948 129 K CB -0.027 32.354 32.500 -0.198 0.000 0.728 129 K HN 0.299 nan 8.250 nan 0.000 0.448 130 N N 0.540 119.018 118.700 -0.370 0.000 2.188 130 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 130 N C 1.815 176.991 175.510 -0.557 0.000 1.018 130 N CA 0.981 53.785 53.050 -0.410 0.000 0.858 130 N CB -0.109 38.154 38.487 -0.374 0.000 0.989 130 N HN -0.043 nan 8.380 nan 0.000 0.426 131 V N 2.606 122.262 119.914 -0.430 0.000 2.379 131 V HA -0.115 4.004 4.120 -0.000 0.000 0.245 131 V C 2.217 178.066 176.094 -0.407 0.000 1.044 131 V CA 1.068 63.110 62.300 -0.430 0.000 1.036 131 V CB -0.517 31.189 31.823 -0.194 0.000 0.664 131 V HN 0.345 nan 8.190 nan 0.000 0.453 132 I N -1.367 119.045 120.570 -0.265 0.000 3.111 132 I HA -0.028 4.141 4.170 -0.000 0.000 0.272 132 I C 2.413 178.424 176.117 -0.177 0.000 1.268 132 I CA 1.007 62.214 61.300 -0.155 0.000 1.467 132 I CB -0.597 37.353 38.000 -0.084 0.000 1.087 132 I HN 0.113 nan 8.210 nan 0.000 0.467 133 R N 1.369 121.679 120.500 -0.317 0.000 2.170 133 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 133 R C 1.543 177.799 176.300 -0.072 0.000 1.145 133 R CA 1.805 57.765 56.100 -0.234 0.000 0.984 133 R CB -0.385 29.718 30.300 -0.329 0.000 0.869 133 R HN 0.580 nan 8.270 nan 0.000 0.455 134 Y N 0.117 120.400 120.300 -0.029 0.000 2.529 134 Y HA 0.093 4.643 4.550 0.000 0.000 0.290 134 Y C 0.264 176.160 175.900 -0.006 0.000 1.177 134 Y CA -1.098 56.991 58.100 -0.019 0.000 1.305 134 Y CB 0.061 38.506 38.460 -0.024 0.000 1.047 134 Y HN 0.010 nan 8.280 nan 0.000 0.522 135 N N 0.202 118.963 118.700 0.103 0.000 2.513 135 N HA -0.013 4.727 4.740 -0.000 0.000 0.274 135 N C 1.122 176.667 175.510 0.058 0.000 1.189 135 N CA 0.453 53.547 53.050 0.074 0.000 0.975 135 N CB 1.522 40.036 38.487 0.045 0.000 1.157 135 N HN 0.114 nan 8.380 nan 0.000 0.465 136 S N -0.522 115.208 115.700 0.050 0.000 2.436 136 S HA 0.035 4.505 4.470 -0.000 0.000 0.228 136 S C -0.007 174.610 174.600 0.028 0.000 1.014 136 S CA 0.646 58.869 58.200 0.038 0.000 0.950 136 S CB 0.260 63.480 63.200 0.033 0.000 0.784 136 S HN 0.498 nan 8.310 nan 0.000 0.504 137 D N 1.412 121.828 120.400 0.027 0.000 2.429 137 D HA 0.376 5.016 4.640 -0.000 0.000 0.255 137 D C -0.788 175.524 176.300 0.019 0.000 1.257 137 D CA -0.165 53.847 54.000 0.021 0.000 0.890 137 D CB 1.008 41.820 40.800 0.020 0.000 1.267 137 D HN 0.293 nan 8.370 nan 0.000 0.521 138 L N 0.498 121.729 121.223 0.012 0.000 2.453 138 L HA 0.360 4.700 4.340 -0.000 0.000 0.261 138 L C 0.976 177.849 176.870 0.005 0.000 1.179 138 L CA -0.888 53.956 54.840 0.007 0.000 0.813 138 L CB 0.876 42.931 42.059 -0.007 0.000 1.110 138 L HN 0.039 nan 8.230 nan 0.000 0.466 139 V N -0.055 119.863 119.914 0.006 0.000 2.686 139 V HA 0.183 4.303 4.120 -0.000 0.000 0.295 139 V C 0.402 176.497 176.094 0.001 0.000 1.057 139 V CA -0.621 61.683 62.300 0.006 0.000 1.012 139 V CB 1.295 33.126 31.823 0.013 0.000 1.006 139 V HN 0.843 nan 8.190 nan 0.000 0.477 140 Q N 1.981 121.783 119.800 0.003 0.000 2.331 140 Q HA 0.268 4.608 4.340 -0.000 0.000 0.203 140 Q C 0.314 176.331 176.000 0.027 0.000 0.944 140 Q CA 1.075 56.881 55.803 0.005 0.000 0.892 140 Q CB -0.135 28.603 28.738 0.001 0.000 0.983 140 Q HN 0.833 nan 8.270 nan 0.000 0.482 141 K N -0.240 120.180 120.400 0.034 0.000 2.378 141 K HA 0.622 4.942 4.320 -0.000 0.000 0.244 141 K C -1.191 175.494 176.600 0.142 0.000 1.039 141 K CA -1.153 55.179 56.287 0.075 0.000 0.863 141 K CB 2.082 34.556 32.500 -0.043 0.000 1.326 141 K HN -0.029 nan 8.250 nan 0.000 0.460 142 Y N -2.550 117.629 120.300 -0.202 0.000 2.741 142 Y HA 0.310 4.860 4.550 -0.000 0.000 0.339 142 Y C -1.597 174.110 175.900 -0.320 0.000 1.226 142 Y CA -1.181 56.782 58.100 -0.228 0.000 1.072 142 Y CB 0.670 39.078 38.460 -0.087 0.000 1.331 142 Y HN 0.467 nan 8.280 nan 0.000 0.453 143 H N 2.397 121.208 119.070 -0.432 0.000 2.705 143 H HA 0.270 4.826 4.556 -0.000 0.000 0.291 143 H C -2.186 172.894 175.328 -0.414 0.000 1.085 143 H CA -1.893 53.853 56.048 -0.502 0.000 1.357 143 H CB 1.582 31.004 29.762 -0.567 0.000 1.419 143 H HN 0.505 nan 8.280 nan 0.000 0.462 144 P HA -0.054 nan 4.420 nan 0.000 0.226 144 P C 0.057 177.340 177.300 -0.028 0.000 1.153 144 P CA 0.763 63.746 63.100 -0.194 0.000 0.777 144 P CB 0.412 31.989 31.700 -0.205 0.000 0.794 145 C N -1.778 117.540 119.300 0.029 0.000 2.486 145 C HA 0.459 4.919 4.460 -0.000 0.000 0.348 145 C C 0.440 175.496 174.990 0.109 0.000 1.203 145 C CA -0.831 58.216 59.018 0.048 0.000 1.911 145 C CB 0.216 28.026 27.740 0.116 0.000 2.340 145 C HN 0.034 nan 8.230 nan 0.000 0.511 146 F N 0.482 120.459 119.950 0.046 0.000 2.553 146 F HA 0.129 4.656 4.527 -0.000 0.000 0.356 146 F C 0.332 176.180 175.800 0.080 0.000 1.142 146 F CA 0.287 58.220 58.000 -0.111 0.000 1.322 146 F CB 0.392 39.225 39.000 -0.278 0.000 1.126 146 F HN 0.693 nan 8.300 nan 0.000 0.599 147 W N 7.068 128.443 121.300 0.124 0.000 2.292 147 W HA 0.556 5.216 4.660 0.000 0.000 0.352 147 W C -1.341 175.118 176.519 -0.100 0.000 0.962 147 W CA -0.772 56.394 57.345 -0.298 0.000 1.496 147 W CB 0.203 29.229 29.460 -0.723 0.000 1.381 147 W HN 0.308 nan 8.180 nan 0.000 0.363 148 I N 6.887 127.188 120.570 -0.449 0.000 2.466 148 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 148 I C -0.794 174.960 176.117 -0.604 0.000 1.026 148 I CA -0.518 60.528 61.300 -0.424 0.000 1.078 148 I CB 1.278 39.170 38.000 -0.180 0.000 1.249 148 I HN 0.477 nan 8.210 nan 0.000 0.429 149 D N 5.651 125.678 120.400 -0.623 0.000 2.786 149 D HA -0.104 4.536 4.640 -0.000 0.000 0.243 149 D C 0.726 176.670 176.300 -0.594 0.000 1.084 149 D CA 1.547 55.267 54.000 -0.466 0.000 0.731 149 D CB -1.179 39.451 40.800 -0.283 0.000 1.079 149 D HN 1.175 nan 8.370 nan 0.000 0.435 150 G N -0.407 107.813 108.800 -0.966 0.000 2.212 150 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.266 150 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.266 150 G C 0.243 174.816 174.900 -0.546 0.000 0.978 150 G CA 1.303 46.068 45.100 -0.558 0.000 0.632 150 G HN 0.911 nan 8.290 nan 0.000 0.537 151 Q N -1.804 117.430 119.800 -0.944 0.000 2.511 151 Q HA 0.696 5.036 4.340 -0.000 0.000 0.289 151 Q C -1.151 174.456 176.000 -0.655 0.000 1.021 151 Q CA -1.337 54.148 55.803 -0.531 0.000 0.785 151 Q CB 0.991 29.601 28.738 -0.214 0.000 1.472 151 Q HN 0.195 nan 8.270 nan 0.000 0.411 152 Y N 1.628 121.828 120.300 -0.166 0.000 2.452 152 Y HA 0.214 4.764 4.550 -0.000 0.000 0.348 152 Y C 0.767 176.633 175.900 -0.056 0.000 0.985 152 Y CA -0.365 57.689 58.100 -0.076 0.000 1.214 152 Y CB 0.813 39.209 38.460 -0.106 0.000 1.136 152 Y HN 0.639 nan 8.280 nan 0.000 0.523 153 L N 2.818 124.095 121.223 0.089 0.000 2.642 153 L HA -0.204 4.136 4.340 -0.000 0.000 0.236 153 L C 1.562 178.486 176.870 0.091 0.000 1.169 153 L CA 0.656 55.532 54.840 0.060 0.000 0.851 153 L CB -0.642 41.446 42.059 0.049 0.000 0.968 153 L HN 0.801 nan 8.230 nan 0.000 0.453 154 C N -4.001 115.384 119.300 0.140 0.000 3.065 154 C HA 0.259 4.719 4.460 -0.000 0.000 0.285 154 C C 1.874 176.913 174.990 0.081 0.000 1.257 154 C CA -0.133 58.941 59.018 0.093 0.000 1.691 154 C CB -1.045 26.741 27.740 0.076 0.000 2.089 154 C HN 0.731 nan 8.230 nan 0.000 0.630 155 C N -2.067 117.304 119.300 0.118 0.000 4.405 155 C HA 0.492 4.952 4.460 -0.000 0.000 0.362 155 C C 1.186 176.237 174.990 0.102 0.000 1.885 155 C CA 0.580 59.657 59.018 0.097 0.000 1.776 155 C CB -0.993 26.814 27.740 0.112 0.000 2.989 155 C HN 0.537 nan 8.230 nan 0.000 0.612 156 S N 0.546 116.317 115.700 0.118 0.000 2.929 156 S HA -0.220 4.250 4.470 -0.000 0.000 0.271 156 S C 0.136 174.807 174.600 0.119 0.000 1.295 156 S CA 1.448 59.700 58.200 0.086 0.000 1.277 156 S CB -1.567 61.662 63.200 0.048 0.000 1.557 156 S HN 0.924 nan 8.310 nan 0.000 0.666 157 Q N 0.223 120.138 119.800 0.192 0.000 2.421 157 Q HA 0.258 4.598 4.340 -0.000 0.000 0.255 157 Q C 1.328 177.492 176.000 0.274 0.000 1.013 157 Q CA 0.715 56.647 55.803 0.215 0.000 0.895 157 Q CB 0.361 29.246 28.738 0.244 0.000 1.271 157 Q HN 0.368 nan 8.270 nan 0.000 0.460 158 T N 0.250 114.942 114.554 0.231 0.000 2.988 158 T HA 0.093 4.443 4.350 -0.000 0.000 0.240 158 T C 0.415 175.313 174.700 0.330 0.000 1.014 158 T CA 0.390 62.649 62.100 0.264 0.000 1.155 158 T CB 0.113 69.079 68.868 0.163 0.000 0.872 158 T HN 0.721 nan 8.240 nan 0.000 0.440 159 A N 2.275 125.220 122.820 0.209 0.000 2.561 159 A HA 0.088 4.408 4.320 -0.000 0.000 0.251 159 A C 1.354 178.996 177.584 0.096 0.000 1.062 159 A CA 0.195 52.302 52.037 0.117 0.000 0.761 159 A CB 0.041 19.093 19.000 0.087 0.000 0.986 159 A HN 0.417 nan 8.150 nan 0.000 0.510 160 K N 1.714 122.006 120.400 -0.180 0.000 2.044 160 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 160 K C 1.161 177.748 176.600 -0.021 0.000 1.049 160 K CA 1.816 57.855 56.287 -0.413 0.000 0.927 160 K CB -0.092 32.014 32.500 -0.656 0.000 0.713 160 K HN 0.965 nan 8.250 nan 0.000 0.443 161 N N 0.404 119.081 118.700 -0.039 0.000 2.389 161 N HA 0.042 4.782 4.740 -0.000 0.000 0.237 161 N C -0.623 174.936 175.510 0.081 0.000 1.148 161 N CA -0.038 53.018 53.050 0.009 0.000 0.854 161 N CB 0.081 38.530 38.487 -0.063 0.000 1.115 161 N HN -0.021 nan 8.380 nan 0.000 0.492 162 A N 0.805 123.728 122.820 0.173 0.000 2.445 162 A HA 0.232 4.552 4.320 -0.000 0.000 0.242 162 A C 0.708 178.408 177.584 0.194 0.000 1.075 162 A CA -0.587 51.561 52.037 0.184 0.000 0.777 162 A CB 0.153 19.299 19.000 0.244 0.000 1.013 162 A HN 0.608 nan 8.150 nan 0.000 0.493 163 M N 2.602 122.249 119.600 0.078 0.000 2.240 163 M HA 0.162 4.642 4.480 -0.000 0.000 0.346 163 M C 0.912 177.086 176.300 -0.211 0.000 1.236 163 M CA 0.707 55.991 55.300 -0.026 0.000 0.986 163 M CB 0.016 32.599 32.600 -0.029 0.000 1.786 163 M HN 0.842 nan 8.290 nan 0.000 0.457 164 G N 4.054 112.623 108.800 -0.385 0.000 2.353 164 G HA2 0.122 4.082 3.960 -0.000 0.000 0.239 164 G HA3 0.122 4.082 3.960 -0.000 0.000 0.239 164 G C 0.703 175.239 174.900 -0.607 0.000 1.295 164 G CA -0.354 44.245 45.100 -0.834 0.000 0.884 164 G HN 1.157 nan 8.290 nan 0.000 0.537 165 C N 0.982 119.838 119.300 -0.739 0.000 2.454 165 C HA 0.541 5.001 4.460 -0.000 0.000 0.321 165 C C 0.258 175.098 174.990 -0.250 0.000 1.299 165 C CA -0.839 57.992 59.018 -0.312 0.000 1.683 165 C CB -1.796 25.858 27.740 -0.144 0.000 1.772 165 C HN 0.683 nan 8.230 nan 0.000 0.596 166 Q N 0.254 119.886 119.800 -0.281 0.000 2.378 166 Q HA 0.536 4.876 4.340 -0.000 0.000 0.262 166 Q C -1.075 174.903 176.000 -0.037 0.000 0.978 166 Q CA -0.410 55.289 55.803 -0.173 0.000 0.918 166 Q CB 0.803 29.383 28.738 -0.263 0.000 1.415 166 Q HN 0.520 nan 8.270 nan 0.000 0.409 167 I N 4.075 124.653 120.570 0.013 0.000 2.710 167 I HA -0.028 4.142 4.170 -0.000 0.000 0.286 167 I C 0.728 176.925 176.117 0.132 0.000 1.181 167 I CA -0.311 61.021 61.300 0.054 0.000 1.430 167 I CB 0.262 38.276 38.000 0.025 0.000 1.367 167 I HN 0.572 nan 8.210 nan 0.000 0.577 168 L N 0.000 121.291 121.223 0.114 0.000 2.949 168 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 168 L CA 0.000 54.873 54.840 0.056 0.000 0.813 168 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 168 L HN 0.000 nan 8.230 nan 0.000 0.502